Structure of PDB 6dwe Chain C Binding Site BS01

Receptor Information
>6dwe Chain C (length=248) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EASRLGPVFDSCRANNRAALIGYLPTGYPDVPASVAAMTALVESGCDIIE
VGVPYSDPGMDGPTIARATEAALRGGVRVRDTLAAVEAISIAGGRAVVMT
YWNPVLRYGVDAFARDLAAAGGLGLITPDLIPDEAQQWLAASEEHRLDRI
FLVAPSSTPERLAATVEASRGFVYAASSQAAPELVGRVKAVSDIPVGVGL
GVRSRAQAAQIAQYADGVIVGSALVTALTEGLPRLRALTGELAAGVRL
Ligand information
Ligand IDHDJ
InChIInChI=1S/C18H15F3N2/c1-10-6-13(20)17(14(21)7-10)11-2-4-12(5-3-11)18-15(8-19)23-16(18)9-22/h2-7,15-16,18,23H,8H2,1H3/t15-,16-,18+/m0/s1
InChIKeyOZFKPHFHTNQIQS-XYJFISCASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(c(c(c1)F)c2ccc(cc2)[C@@H]3[C@@H](N[C@H]3C#N)CF)F
OpenEye OEToolkits 2.0.6Cc1cc(c(c(c1)F)c2ccc(cc2)C3C(NC3C#N)CF)F
CACTVS 3.385Cc1cc(F)c(c(F)c1)c2ccc(cc2)[C@@H]3[C@H](CF)N[C@H]3C#N
ACDLabs 12.01c3c(F)c(c2ccc(C1C(CF)NC1C#N)cc2)c(cc3C)F
CACTVS 3.385Cc1cc(F)c(c(F)c1)c2ccc(cc2)[CH]3[CH](CF)N[CH]3C#N
FormulaC18 H15 F3 N2
Name(2R,3S,4R)-3-(2',6'-difluoro-4'-methyl[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile
ChEMBL
DrugBank
ZINC
PDB chain6dwe Chain D Residue 511 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6dwe Crystal structure of tryptophan synthase from M. tuberculosis - closed form with BRD6309 bound
Resolution2.691 Å
Binding residue
(original residue number in PDB)		D64 Y108
Binding residue
(residue number reindexed from 1)		D57 Y101
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E57 D68 Y181
Catalytic site (residue number reindexed from 1) E50 D61 Y174
Enzyme Commision number 4.2.1.20: tryptophan synthase.
Gene Ontology
Molecular Function
GO:0004834 tryptophan synthase activity
GO:0016829 lyase activity
Biological Process
GO:0000162 tryptophan biosynthetic process
GO:0006568 tryptophan metabolic process
Cellular Component
GO:0005829 cytosol
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6dwe, PDBe:6dwe, PDBj:6dwe
PDBsum6dwe
PubMed
UniProtP9WFY1|TRPA_MYCTU Tryptophan synthase alpha chain (Gene Name=trpA)

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