Structure of PDB 6dwe Chain D Binding Site BS02

Receptor Information
>6dwe Chain D (length=399) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSHDPDSGGHFGGPSGWGGRYVPEALMAVIEEVTAAYQKERVSQDFLDDL
DRLQANYAGRPSPLYEATRLSQHAGSARIFLKREDLNHTGSHKINNVLGQ
ALLARRMGKTRVIAETGAGQHGVATATACALLGLDCVIYMGGIDTARQAL
NVARMRLLGAEVVAVQTGSKTLKDAINEAFRDWVANADNTYYCFGTAAGP
HPFPTMVRDFQRIIGMEARVQIQGQAGRLPDAVVACVGGGSNAIGIFHAF
LDDPGVRLVGFEAAGDGVETGRHAATFTAGSPGAFHGSFSYLLQDEDGQT
IESHSISAGLDYPGVGPEHAWLKEAGRVDYRPITDSEAMDAFGLLCRMEG
IIPAIESAHAVAGALKLGVELGRGAVIVVNLSGRGDKDVETAAKWFGLL
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)		I184 F188 F202 P208 F211 H294
Binding residue
(residue number reindexed from 1)		I176 F180 F194 P200 F203 H286
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K101 E123 S390
Catalytic site (residue number reindexed from 1) K93 E115 S382
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
GO:1901605 alpha-amino acid metabolic process
Cellular Component
GO:0005737 cytoplasm

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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
UniProtP9WFX9|TRPB_MYCTU Tryptophan synthase beta chain (Gene Name=trpB)

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