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(-) Description

Title :  STRUCTURE OF THE M.TUBERCULOSIS ENOYL-REDUCTASE INHA IN COMPLEX WITH GSK625
 
Authors :  G. Gulten, J. C. Sacchettini
Date :  19 Apr 16  (Deposition) - 10 Aug 16  (Release) - 10 Aug 16  (Revision)
Method :  X-RAY DIFFRACTION
Resolution :  2.91
Chains :  Asym./Biol. Unit :  A,B,C,D
Keywords :  Antitubercular, Oxidoreductase-Oxidoreductase Inhibitor Complex (Keyword Search: [Gene Ontology, PubMed, Web (Google)] )
 
Reference :  M. Martinez-Hoyos, E. Perez-Herran, G. Gulten, L. Encinas, D. Alvarez-Gomez, E. Alvarez, S. Ferrer-Bazaga, A. Garcia-Perez, F. Ortega, I. Angulo-Barturen, J. Rullas-Trincado, D. Blanco Ruano P. Torres, P. Castaneda, S. Huss, R. Fernandez Menendez, S. Gonzalez Del Valle, L. Ballell, D. Barros, S. Modha, N. Dhar, F. Signorino-Gelo, J. D. Mckinney, J. F. Garcia-Bustos, J. L. Lavandera, J. C. Sacchettini, M. S. Jimenez, N. Martin-Casabona J. Castro-Pichel, A. Mendoza-Losana
Antitubercular Drugs For An Old Target: Gsk693 As A Promising Inha Direct Inhibitor.
Ebiomedicine V. 8 291 2016
PubMed-ID: 27428438  |  Reference-DOI: 10.1016/J.EBIOM.2016.05.006

(-) Compounds

Molecule 1 - ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH]
    Chains: A, B, C, D
    EC Number: 1.3.1.9
    Engineered: YES
    Expression System: ESCHERICHIA COLI
    Expression System Plasmid: PET15B
    Expression System Strain: BL21(DE)3
    Expression System Taxid: 469008
    Expression System Vector Type: PLASMID
    Gene: INHA, RV1484, MTCY277.05
    Organism Scientific: MYCOBACTERIUM TUBERCULOSIS
    Organism Taxid: 83332
    Strain: ATCC 25618 / H37RV
    Synonym: NADH-DEPENDENT ENOYL-ACP REDUCTASE

 Structural Features

(-) Chains, Units

  1234
Asymmetric/Biological Unit : ABCD

Summary Information (see also Sequences/Alignments below)

(-) Ligands, Modified Residues, Ions  (2, 8)

Asymmetric/Biological Unit (2, 8)
No.NameCountTypeFull Name
16KA4Ligand/IonN-{1-[(2-CHLORO-6-FLUOROPHENYL)METHYL]-1H-PYRAZOL-3-YL}-5-[(1S)-1-(3-METHYL-1H-PYRAZOL-1-YL)ETHYL]-1,3,4-THIADIAZOL-2-AMINE
2NAD4Ligand/IonNICOTINAMIDE-ADENINE-DINUCLEOTIDE

(-) Sites  (8, 8)

Asymmetric Unit (8, 8)
No.NameEvidenceResiduesDescription
1AC1SOFTWAREGLY 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 , MET A:147 , ASP A:148 , PHE A:149 , LYS A:165 , ALA A:191 , PRO A:193 , ILE A:194 , THR A:196 , 6KA A:302 , HOH A:401binding site for residue NAD A 301
2AC2SOFTWAREGLY A:96 , PHE A:97 , MET A:98 , MET A:103 , GLY A:104 , PHE A:149 , MET A:161 , ALA A:198 , MET A:199 , ILE A:202 , NAD A:301binding site for residue 6KA A 302
3AC3SOFTWAREGLY 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 , PRO B:193 , ILE B:194 , THR B:196 , 6KA B:302 , HOH B:401binding site for residue NAD B 301
4AC4SOFTWAREGLY B:96 , PHE B:97 , MET B:98 , MET B:103 , GLY B:104 , ALA B:157 , MET B:161 , ALA B:198 , MET B:199 , ILE B:202 , NAD B:301binding site for residue 6KA B 302
5AC5SOFTWAREGLY 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 , ALA C:191 , PRO C:193 , ILE C:194 , THR C:196 , 6KA C:302 , HOH C:402 , HOH C:407binding site for residue NAD C 301
6AC6SOFTWAREGLY C:96 , PHE C:97 , MET C:98 , MET C:103 , GLY C:104 , MET C:161 , ALA C:198 , MET C:199 , ILE C:202 , LEU C:207 , NAD C:301binding site for residue 6KA C 302
7AC7SOFTWAREGLY 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 , PHE D:149 , LYS D:165 , PRO D:193 , ILE D:194 , THR D:196 , 6KA D:302 , HOH D:401binding site for residue NAD D 301
8AC8SOFTWAREGLY D:96 , PHE D:97 , MET D:98 , MET D:103 , GLY D:104 , ALA D:157 , MET D:161 , ALA D:198 , MET D:199 , ILE D:202 , NAD D:301binding site for residue 6KA D 302

(-) SS Bonds  (0, 0)

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

(-) Cis Peptide Bonds  (0, 0)

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

 Sequence-Structure Mapping

(-) SAPs(SNPs)/Variants  (0, 0)

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

(-) PROSITE Motifs  (0, 0)

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

(-) Exons   (0, 0)

(no "Exon" information available for 5JFO)

(-) Sequences/Alignments

Asymmetric/Biological 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.eeeeeee..hhhhhhhhhh.......eee....hhhhhhhhhhhhhhhhh....eeeeee.............hhhhhhhhhhhhhhhhhhhhhhhhhhhhh..eeeeeeeeeee.........hhhhhhhhhhhhhhhhhhhhhhhh...eeeeeee....hhhhhhhhh...hhhhhhhhhhhhhhhhhhh........hhhhhhhhhhhhh........eeeee..hhhhh.. Sec.struct. author
                 SAPs(SNPs) ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 5jfo 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 .......eeee.......hhhhhhhhhhhhh..eeeeee..hhhhhhhhhh.......eee....hhhhhhhhhhhhhhhhh....eeeeee.............hhhhhhhhhhhhhhhhhhhhhhhhhhhhh..eeeeeeeeeee.........hhhhhhhhhhhhhhhhhhhhhhhhh..eeeeeee....hhhhhhhhh...hhhhhhhhhhhhhhhhhhh........hhhhhhhhhhhhh.........eeee..hhhhh.. Sec.struct. author
                 SAPs(SNPs) ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 5jfo 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:268
                                                                                                                                                                                                                                                                                                            
               SCOP domains ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author ......eeeee.......hhhhhhhhhhhhh.eeeeeee..hhhhhhhhhh.......eee....hhhhhhhhhhhhhhhhh....eeeeee.............hhhhhhhhhhhhhhhhhhhhhhhhhhhhh..eeeeeeeeeee.........hhhhhhhhhhhhhhhhhhhhhhhh...eeeeeee....hhhhhhhhhh..hhhhhhhhhhhhhhhhhhh........hhhhhhhhhhhhh........eeeee..hhhhh.. Sec.struct. author
                 SAPs(SNPs) ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 5jfo C   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 D from PDB  Type:PROTEIN  Length:268
                                                                                                                                                                                                                                                                                                            
               SCOP domains ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author ......eeeee.......hhhhhhhhhhhhh.eeeeeee..hhhhhhhhhh.......eee....hhhhhhhhhhhhhhhhh....eeeeee.............hhhhhhhhhhhhhhhhhhhhhhhhhhhhh..eeeeeeeeeee.........hhhhhhhhhhhhhhhhhhhhhhhhhh.eeeeeee....hhhhhhhhhh..hhhhhhhhhhhhhhhhhhh........hhhhhhhhhhhhh........eeeee..hhhhh.. Sec.struct. author
                 SAPs(SNPs) ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 5jfo D   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
   Legend:   → Mismatch (orange background)
  - → Gap (green background, '-', border residues have a numbering label)
    → Modified Residue (blue background, lower-case, 'x' indicates undefined single-letter code, labelled with number + name)
  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 '|'

 Classification and Annotation

(-) SCOP Domains  (0, 0)

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

(-) CATH Domains  (0, 0)

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

(-) Pfam Domains  (0, 0)

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

(-) Gene Ontology  (13, 13)

Asymmetric/Biological Unit(hide GO term definitions)

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  5jfo
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 Related Entries

(-) Entries Sharing at Least One Protein Chain (UniProt ID)

UniProtKB/Swiss-Prot
        INHA_MYCTU | P9WGR1: 1bvr 1eny 1enz 1p44 1p45 1zid 2aq8 2aqh 2aqi 2aqk 2b35 2b36 2b37 2h9i 2idz 2ie0 2ieb 2ied 2nsd 2ntj 2nv6 2pr2 2x22 2x23 3fne 3fnf 3fng 3fnh 3oew 3oey 3of2 4bge 4bgi 4bii 4bqp 4bqr 4cod 4d0r 4d0s 4dqu 4dre 4dti 4ohu 4oim 4oxk 4oxn 4oxy 4oyr 4qxm 4r9r 4r9s 4trj 4trm 4trn 4tro 4tzk 4tzt 4u0j 4u0k 4uvd 4uve 4uvg 4uvh 4uvi 5coq 5cp8 5cpb 5cpf 5g0s 5g0t 5g0u 5g0v 5g0w 5mtp 5mtq 5mtr 5ugs 5ugt 5ugu

(-) Related Entries Specified in the PDB File

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