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(-) Description

Title :  CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS INHA IN COMPLEX WITH INHIBITOR PT119 IN 2.4 M ACETATE
 
Authors :  H. J. Li, P. Pan, C. T. Lai, N. Liu, M. Garcia-Diaz, C. Simmerling, P. J. To
Date :  20 Jan 14  (Deposition) - 23 Apr 14  (Release) - 23 Apr 14  (Revision)
Method :  X-RAY DIFFRACTION
Resolution :  1.85
Chains :  Asym. Unit :  A
Biol. Unit 1:  A  (4x)
Keywords :  Inhibition, High-Concentration Acetate, Slow-Onset Inhibition, Substrate Binding Loop Conformational Heterogeneity, Oxidoreductase- Oxidoreductase Inhibitor Complex (Keyword Search: [Gene Ontology, PubMed, Web (Google)] )
 
Reference :  P. Pan, S. E. Knudson, G. R. Bommineni, H. J. Li, C. T. Lai, N. Liu, M. Garcia-Diaz, C. Simmerling, S. S. Patil, R. A. Slayden, P. J. Tonge
Time-Dependent Diaryl Ether Inhibitors Of Inha: Structure-Activity Relationship Studies Of Enzyme Inhibition, Antibacterial Activity, And In Vivo Efficacy.
Chemmedchem V. 9 776 2014
PubMed-ID: 24616444  |  Reference-DOI: 10.1002/CMDC.201300429
(for further references see the PDB file header)

(-) Compounds

Molecule 1 - ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH]
    Chains: A
    EC Number: 1.3.1.9
    Engineered: YES
    Expression System: ESCHERICHIA COLI
    Expression System Strain: BL21(DE3)PLYSS
    Expression System Taxid: 469008
    Expression System Vector Type: PET-15B
    Gene: INHA, RV1484, MT1531, MTCY277.05
    Organism Scientific: MYCOBACTERIUM TUBERCULOSIS
    Organism Taxid: 1773
    Synonym: NADH-DEPENDENT ENOYL-ACP REDUCTASE

 Structural Features

(-) Chains, Units

  1
Asymmetric Unit : A
Biological Unit 1 (4x): A

Summary Information (see also Sequences/Alignments below)

(-) Ligands, Modified Residues, Ions  (3, 13)

Asymmetric Unit (3, 13)
No.NameCountTypeFull Name
1ACT11Ligand/IonACETATE ION
2JUS1Ligand/Ion2-(2-CYANOPHENOXY)-5-HEXYLPHENOL
3NAD1Ligand/IonNICOTINAMIDE-ADENINE-DINUCLEOTIDE
Biological Unit 1 (3, 52)
No.NameCountTypeFull Name
1ACT44Ligand/IonACETATE ION
2JUS4Ligand/Ion2-(2-CYANOPHENOXY)-5-HEXYLPHENOL
3NAD4Ligand/IonNICOTINAMIDE-ADENINE-DINUCLEOTIDE

(-) Sites  (13, 13)

Asymmetric Unit (13, 13)
No.NameEvidenceResiduesDescription
01AC1SOFTWAREGLY 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 , LEU A:197 , ALA A:198 , JUS A:302 , ACT A:303 , HOH A:413 , HOH A:423 , HOH A:428 , HOH A:433 , HOH A:435 , HOH A:461BINDING SITE FOR RESIDUE NAD A 301
02AC2SOFTWAREGLY A:96 , PHE A:97 , MET A:103 , PRO A:156 , TYR A:158 , MET A:161 , LYS A:165 , ALA A:198 , MET A:199 , ILE A:202 , NAD A:301 , ACT A:304BINDING SITE FOR RESIDUE JUS A 302
03AC3SOFTWAREPHE A:41 , GLN A:66 , PHE A:97 , ILE A:122 , NAD A:301BINDING SITE FOR RESIDUE ACT A 303
04AC4SOFTWAREPHE A:97 , MET A:98 , MET A:103 , ALA A:201 , JUS A:302BINDING SITE FOR RESIDUE ACT A 304
05AC5SOFTWAREARG A:43 , ALA A:206 , GLY A:208 , GLY A:212 , ALA A:213BINDING SITE FOR RESIDUE ACT A 305
06AC6SOFTWARESER A:19 , HIS A:24 , ILE A:194 , LYS A:233 , ALA A:235BINDING SITE FOR RESIDUE ACT A 306
07AC7SOFTWAREARG A:9 , ASN A:86 , LYS A:87 , ASN A:139BINDING SITE FOR RESIDUE ACT A 307
08AC8SOFTWARELYS A:181BINDING SITE FOR RESIDUE ACT A 308
09AC9SOFTWAREARG A:77 , ACT A:310BINDING SITE FOR RESIDUE ACT A 309
10BC1SOFTWARELEU A:61 , GLU A:62 , ARG A:77 , ACT A:309BINDING SITE FOR RESIDUE ACT A 310
11BC2SOFTWARELYS A:181 , TYR A:182 , GLY A:183BINDING SITE FOR RESIDUE ACT A 311
12BC3SOFTWAREILE A:228 , GLY A:229 , TRP A:230 , ACT A:313BINDING SITE FOR RESIDUE ACT A 312
13BC4SOFTWAREASP A:223 , TRP A:230 , ACT A:312BINDING SITE FOR RESIDUE ACT A 313

(-) SS Bonds  (0, 0)

(no "SS Bond" information available for 4OIM)

(-) Cis Peptide Bonds  (0, 0)

(no "Cis Peptide Bond" information available for 4OIM)

 Sequence-Structure Mapping

(-) SAPs(SNPs)/Variants  (0, 0)

(no "SAP(SNP)/Variant" information available for 4OIM)

(-) PROSITE Motifs  (0, 0)

(no "PROSITE Motif" information available for 4OIM)

(-) Exons   (0, 0)

(no "Exon" information available for 4OIM)

(-) Sequences/Alignments

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.....hhhhh...hhhhhhhhhhhhhhhhhhhhhhhhhhhhh..eeeeeeeeeee.........hhhhhhhhhhhhhhhhhhhhhhhhhh.eeeeeee....hhhhhhhhhhhh.hhhhhhhhhhhhhhhhhh........hhhhhhhhhhhhh........eeeee..hhhhh.. Sec.struct. author
                 SAPs(SNPs) ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 4oim 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
   Legend:   → Mismatch (orange background)
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  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 4OIM)

(-) CATH Domains  (0, 0)

(no "CATH Domain" information available for 4OIM)

(-) Pfam Domains  (0, 0)

(no "Pfam Domain" information available for 4OIM)

(-) Gene Ontology  (13, 20)

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  INHA_MYCTU | P9WGR1
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 Related Entries

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

UniProtKB/Swiss-Prot
        INHA_MYCTO | P9WGR0: 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 4oxk 4oxn 4oxy 4oyr 4trj 4trm 4trn 5cpf 5mtp
        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 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 5jfo 5mtp 5mtq 5mtr 5ugs 5ugt 5ugu

(-) Related Entries Specified in the PDB File

4ohu CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS INHA IN COMPLEX WITH INHIBITOR PT92