Structure of PDB 6uap Chain C Binding Site BS01

Receptor Information
>6uap Chain C (length=250) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASRLGPVFDSCRANNRAALIGYLPTGYPDVPASVAAMTALVESGCDIIEV
GVPYSDPGMDGPTIARATEAALRGGVRVRDTLAAVEAISIAGGRAVVMTY
WNPVLRYGVDAFARDLAAAGGLGLITPDLIPDEAQQWLAASEEHRLDRIF
LVAPSSTPERLAATVEASRGFVYAASTVSQAAPELVGRVKAVSDIPVGVG
LGVRSRAQAAQIAQYADGVIVGSALVTALTEGLPRLRALTGELAAGVRLG
Ligand information
Ligand IDH9V
InChIInChI=1S/C17H12ClF3N2/c18-11-5-12(20)16(13(21)6-11)9-1-3-10(4-2-9)17-14(7-19)23-15(17)8-22/h1-6,14-15,17,23H,7H2/t14-,15-,17+/m0/s1
InChIKeyXHUZEPHBFHVYMY-YQQAZPJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385FC[CH]1N[CH](C#N)[CH]1c2ccc(cc2)c3c(F)cc(Cl)cc3F
OpenEye OEToolkits 2.0.6c1cc(ccc1c2c(cc(cc2F)Cl)F)C3C(NC3C#N)CF
OpenEye OEToolkits 2.0.6c1cc(ccc1c2c(cc(cc2F)Cl)F)[C@@H]3[C@@H](N[C@H]3C#N)CF
CACTVS 3.385FC[C@@H]1N[C@@H](C#N)[C@@H]1c2ccc(cc2)c3c(F)cc(Cl)cc3F
ACDLabs 12.01c1cc(ccc1C2C(CF)NC2C#N)c3c(cc(cc3F)Cl)F
FormulaC17 H12 Cl F3 N2
Name(2R,3S,4R)-3-(4'-chloro-2',6'-difluoro[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile
ChEMBL
DrugBank
ZINC
PDB chain6uap Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6uap Crystal structure of tryptophan synthase from M. tuberculosis - open form with BRD6309 bound
Resolution2.745 Å
Binding residue
(original residue number in PDB)		D64 G66 D136
Binding residue
(residue number reindexed from 1)		D56 G58 D128
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E57 D68 Y181
Catalytic site (residue number reindexed from 1) E49 D60 Y173
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:6uap, PDBe:6uap, PDBj:6uap
PDBsum6uap
PubMed
UniProtP9WFY1|TRPA_MYCTU Tryptophan synthase alpha chain (Gene Name=trpA)

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