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Title :   INHA IN COMPLEX WITH A DNA ENCODED LIBRARY HIT

Authors :   J. A. Read, J. Breed

Date :   22 Mar 16 (Deposition) - 30 Nov 16 (Release) - 21 Dec 16 (Revision)

Method :   X-RAY DIFFRACTION

Resolution :   1.79

Chains :   Asym. Unit : A,B,C,D
Biol. Unit 1: A,B,C,D  (1x)

Keywords :   Oxidoreductase, Inha, Acp Enoyl Reductase, Dna Encoded Library, Del, Tuberculosis (Keyword Search: [Gene Ontology, PubMed, Web (Google)] )

Reference :   H. H. Soutter, P. Centrella, M. A. Clark, J. W. Cuozzo, C. E. Dumelin, M. -A. Guie, S. Habeshian, A. D. Keefe, K. M. Kennedy, E. A. Sigel, D. M. Troast, Y. Zhang, A. D. Ferguson, G. Davies, E. R. Stead, J. Breed, P. Madhavapeddi, J. A. Read
Discovery Of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using Dna-Encoded Library Technology
Proc. Natl. Acad. Sci. Usa V. 113 E7780 2016
PubMed-ID: 27864515 | Reference-DOI: 10.1073/PNAS.1610978113

Molecule 1 - ENOYL-ACYL CARRIER PROTEIN REDUCTASE
	Chains	:	A, B, C, D
	EC Number	:	1.3.1.9
	Engineered	:	YES
	Expression System	:	ESCHERICHIA COLI
	Expression System Strain	:	BL21(DE3)
	Expression System Taxid	:	469008
	Expression System Variant	:	STAR
	Organism Scientific	:	MYCOBACTERIUM TUBERCULOSIS
	Organism Taxid	:	83332
	Strain	:	H37RV

		1	2	3	4
Asymmetric Unit	:	A	B	C	D
Biological Unit 1 (1x)	:	A	B	C	D

Summary Information (see also Sequences/Alignments below)

Asymmetric Unit (3, 9)

No.	Name	Count	Type	Full Name
1	9NU	2	Ligand/Ion	(2S,4S)-N-METHYL-4-[[(2S,3R)-3-[(2-METHYLPROPAN-2-YL)OXY]-2-[[4-(PYRAZOL-1-YLMETHYL)PHENYL]CARBONYLAMINO]BUTANOYL]AMINO]-1-(PHENYLCARBONYL)PYRROLIDINE-2-CARBOXAMIDE
2	MG	3	Ligand/Ion	MAGNESIUM ION
3	NAD	4	Ligand/Ion	NICOTINAMIDE-ADENINE-DINUCLEOTIDE

Biological Unit 1 (2, 6)

No.	Name	Count	Type	Full Name
1	9NU	2	Ligand/Ion	(2S,4S)-N-METHYL-4-[[(2S,3R)-3-[(2-METHYLPROPAN-2-YL)OXY]-2-[[4-(PYRAZOL-1-YLMETHYL)PHENYL]CARBONYLAMINO]BUTANOYL]AMINO]-1-(PHENYLCARBONYL)PYRROLIDINE-2-CARBOXAMIDE
2	MG	-1	Ligand/Ion	MAGNESIUM ION
3	NAD	4	Ligand/Ion	NICOTINAMIDE-ADENINE-DINUCLEOTIDE

Asymmetric Unit (9, 9)

No.	Name	Evidence	Residues	Description
1	AC1	SOFTWARE	GLY A:14 , ILE A:15 , ILE A:16 , SER A:20 , ILE A:21 , PHE A:41 , LEU A:63 , ASP A:64 , VAL A:65 , SER A:94 , ILE A:95 , GLY A:96 , ILE A:122 , MET A:147 , ASP A:148 , LYS A:165 , ALA A:191 , GLY A:192 , PRO A:193 , ILE A:194 , THR A:196 , HOH A:2013 , HOH A:2014 , HOH A:2016 , HOH A:2017 , HOH A:2071 , HOH A:2119 , HOH A:2180 , HOH A:2204 , HOH A:2252 , HOH A:2253 , HOH A:2254 , HOH A:2255	BINDING SITE FOR RESIDUE NAD A1270
2	AC2	SOFTWARE	GLY B:14 , ILE B:15 , ILE B:16 , SER B:20 , ILE B:21 , PHE B:41 , LEU B:63 , ASP B:64 , VAL B:65 , SER B:94 , ILE B:95 , GLY B:96 , ILE B:122 , MET B:147 , ASP B:148 , PHE B:149 , LYS B:165 , ALA B:191 , GLY B:192 , PRO B:193 , ILE B:194 , THR B:196 , 9NU B:1271 , HOH B:2011 , HOH B:2012 , HOH B:2013 , HOH B:2016 , HOH B:2086 , HOH B:2137 , HOH B:2213 , HOH B:2266 , HOH B:2267	BINDING SITE FOR RESIDUE NAD B1270
3	AC3	SOFTWARE	GLY C:14 , ILE C:15 , ILE C:16 , SER C:20 , ILE C:21 , PHE C:41 , LEU C:63 , ASP C:64 , VAL C:65 , SER C:94 , ILE C:95 , GLY C:96 , ILE C:122 , MET C:147 , ASP C:148 , PHE C:149 , LYS C:165 , GLY C:192 , PRO C:193 , ILE C:194 , THR C:196 , 9NU C:1271 , HOH C:2010 , HOH C:2011 , HOH C:2012 , HOH C:2013 , HOH C:2055 , HOH C:2103 , HOH C:2206 , HOH C:2207	BINDING SITE FOR RESIDUE NAD C1270
4	AC4	SOFTWARE	GLY D:14 , ILE D:15 , ILE D:16 , SER D:20 , ILE D:21 , PHE D:41 , LEU D:63 , ASP D:64 , VAL D:65 , SER D:94 , ILE D:95 , GLY D:96 , ILE D:122 , MET D:147 , ASP D:148 , LYS D:165 , ALA D:191 , GLY D:192 , PRO D:193 , ILE D:194 , THR D:196 , HOH D:2017 , HOH D:2018 , HOH D:2019 , HOH D:2020 , HOH D:2072 , HOH D:2116 , HOH D:2231 , HOH D:2232 , HOH D:2233	BINDING SITE FOR RESIDUE NAD D1270
5	AC5	SOFTWARE	ILE B:16 , PHE B:41 , ARG B:43 , GLY B:96 , PHE B:97 , MET B:98 , MET B:103 , TYR B:158 , LEU B:197 , ALA B:198 , NAD B:1270 , HOH B:2142 , HOH B:2266 , HOH B:2267 , HOH B:2268	BINDING SITE FOR RESIDUE 9NU B1271
6	AC6	SOFTWARE	ILE C:16 , PHE C:41 , GLY C:96 , PHE C:97 , MET C:98 , TYR C:158 , NAD C:1270 , HOH C:2107 , HOH C:2207	BINDING SITE FOR RESIDUE 9NU C1271
7	AC7	SOFTWARE	ASP D:223 , GLN D:224 , ALA D:226 , HOH D:2200 , HOH D:2201 , HOH D:2204	BINDING SITE FOR RESIDUE MG D1271
8	AC8	SOFTWARE	ASP A:223 , GLN A:224 , ALA A:226 , HOH A:2214 , HOH A:2217	BINDING SITE FOR RESIDUE MG A1271
9	AC9	SOFTWARE	GLY D:141 , ASP D:248 , HOH D:2156 , HOH D:2235	BINDING SITE FOR RESIDUE MG D1272

(no "SS Bond" information available for 5G0W)

(no "Cis Peptide Bond" information available for 5G0W)

(no "SAP(SNP)/Variant" information available for 5G0W)

(no "PROSITE Motif" information available for 5G0W)

(no "Exon" information available for 5G0W)

Asymmetric Unit

Reformat:	Number of residues per line = ('0' or empty: single-line sequence representation)
	Number of residues per labelling interval =
	UniProt sequence: complete aligned part

Show mapping:	SCOP domains	CATH domains	Pfam domains	Secondary structure (by author)
	SAPs(SNPs)	PROSITE motifs	Exons
	(details for a mapped element are shown in a popup box when the mouse pointer rests over it)

Chain A from PDB  Type:PROTEIN  Length:268
                                                                                                                                                                                                                                                                                                            
               SCOP domains ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author .......eeeee......hhhhhhhhhhhhh..eeeeee..hhhhhhhhhh.......eee....hhhhhhhhhhhhhhhhh....eeeeee.............hhhhhhhhhhhhhhhhhhhhhhhhhhhhh..eeeeeeeeeee.........hhhhhhhhhhhhhhhhhhhhhhhh...eeeeeee....hhhhhhhhhh..hhhhhhhhhhhhhhhhhhh........hhhhhhhhhhhhh........eeeee..hhhh... Sec.struct. author
                 SAPs(SNPs) ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 5g0w A   2 TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL 269
                                    11        21        31        41        51        61        71        81        91       101       111       121       131       141       151       161       171       181       191       201       211       221       231       241       251       261

Chain B from PDB  Type:PROTEIN  Length:268
                                                                                                                                                                                                                                                                                                            
               SCOP domains ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author .......eeeee......hhhhhhhhhhhhh..eeeeee..hhhhhhhhhh.......eee....hhhhhhhhhhhhhhhhh....eeeeee.....hhhhh...hhhhhhhhhhhhhhhhhhhhhhhhhhhhh..eeeeeeeeeee.........hhhhhhhhhhhhhhhhhhhhhhhh...eeeeeee....hhhhhhhhhh..hhhhhhhhhhhhhhhhhhh........hhhhhhhhhhhhh........eeeee..hhhh... Sec.struct. author
                 SAPs(SNPs) ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 5g0w B   2 TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL 269
                                    11        21        31        41        51        61        71        81        91       101       111       121       131       141       151       161       171       181       191       201       211       221       231       241       251       261

Chain C from PDB  Type:PROTEIN  Length:249
                                                                                                                                                                                                                                                                                         
               SCOP domains --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author .......eeeee......hhhhhhhhhhhhh..eeeeee..hhhhhhhhhh.......eee....hhhhhhhhhhhhhhhhh....eeeeee.............hhhhhhhhhhhhhhhhhhhhhhhhhhhhh..eeeeeeeeeee.........hhhhhhhhhhhhhhhhhhhhhhhh...eeeeeee.....hhhhhhhhhhh........hhhhhhhhhhhhh........eeeee..hhhh... Sec.struct. author
                 SAPs(SNPs) --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 5g0w C   2 TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL 269
                                    11        21        31        41        51        61        71        81        91       101       111       121       131       141       151       161       171       181       191    || 220       230       240       250       260         
                                                                                                                                                                                                                            196|                                                     
                                                                                                                                                                                                                             216

Chain D from PDB  Type:PROTEIN  Length:264
                                                                                                                                                                                                                                                                                                        
               SCOP domains ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ SCOP domains
               CATH domains ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ CATH domains
               Pfam domains ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ Pfam domains
         Sec.struct. author ......eeeee......hhhhhhhhhhhhh..eeeeee..hhhhhhh.......eee....hhhhhhhhhhhhhhhhh....eeeeee.............hhhhhhhhhhhhhhhhhhhhhhhhhhhhh..eeeeeeeeeee.........hhhhhhhhhhhhhhhhhhhhhhhh...eeeeeee....hhhhhhhhhh..hhhhhhhhhhhhhhhhhhh........hhhhhhhhhhhhh........eeeee..hhhh... Sec.struct. author
                 SAPs(SNPs) ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ SAPs(SNPs)
                    PROSITE ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ PROSITE
                 Transcript ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ Transcript
                 5g0w D   3 GLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL 269
                                    12        22        32        42|       55        65        75        85        95       105       115       125       135       145       155       165       175       185       195       205       215       225       235       245       255       265    
                                                                  42|                                                                                                                                                                                                                               
                                                                   46

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	x	→ Chemical Group	(purple background, 'x', labelled with number + name, e.g. ACE or NH2)
	extra numbering lines below/above indicate numbering irregularities and modified residue names etc., number ends below/above '\|'

(no "SCOP Domain" information available for 5G0W)

(no "CATH Domain" information available for 5G0W)

(no "Pfam Domain" information available for 5G0W)

Asymmetric Unit(hide GO term definitions)

Asymmetric Unit
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	Ligands, Modified Residues, Ions
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	Cis Peptide Bonds
(no "Cis Peptide Bonds" information available for 5g0w)

Biological Unit
	Complete Structure
		Biological Unit 1	[ Jena3D ]

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	M9TGV3_MYCTX \| M9TGV3
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	1.3.1.9
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5g0s	INHA IN COMPLEX WITH A DNA ENCODED LIBRARY HIT
5g0t	INHA IN COMPLEX WITH A DNA ENCODED LIBRARY HIT
5g0u	INHA IN COMPLEX WITH A DNA ENCODED LIBRARY HIT
5g0v	INHA IN COMPLEX WITH A DNA ENCODED LIBRARY HIT

Description

Compounds

Structural Features

Chains, Units

Ligands, Modified Residues, Ions (3, 9)

Sites (9, 9)

SS Bonds (0, 0)

Cis Peptide Bonds (0, 0)

Sequence-Structure Mapping

SAPs(SNPs)/Variants (0, 0)

PROSITE Motifs (0, 0)

Exons (0, 0)

Sequences/Alignments

Classification and Annotation

SCOP Domains (0, 0)

CATH Domains (0, 0)

Pfam Domains (0, 0)

Gene Ontology (13, 17)

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Entries Sharing at Least One Protein Chain (UniProt ID)

Related Entries Specified in the PDB File