Structure of PDB 5tcj Chain A Binding Site BS01

Receptor Information
>5tcj Chain A (length=249) 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
GVRSRAQAAQIAQYADGVIVGSALVTALTEGLPRLRALTGELAAGVRLG
Ligand information
Ligand ID79V
InChIInChI=1S/C17H15FN2O/c18-14-4-2-1-3-13(14)11-5-7-12(8-6-11)17-15(9-19)20-16(17)10-21/h1-8,15-17,20-21H,10H2/t15-,16-,17-/m0/s1
InChIKeyRECLLIAWOQFAMC-ULQDDVLXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)c2ccc(cc2)[C@@H]3[C@@H](N[C@H]3C#N)CO)F
CACTVS 3.385OC[CH]1N[CH](C#N)[CH]1c2ccc(cc2)c3ccccc3F
OpenEye OEToolkits 2.0.6c1ccc(c(c1)c2ccc(cc2)C3C(NC3C#N)CO)F
ACDLabs 12.01C(C1NC(C#N)C1c3ccc(c2c(cccc2)F)cc3)O
CACTVS 3.385OC[C@@H]1N[C@@H](C#N)[C@@H]1c2ccc(cc2)c3ccccc3F
FormulaC17 H15 F N2 O
Name(2R,3S,4R)-3-(2'-fluoro[1,1'-biphenyl]-4-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile;
BRD4592
ChEMBLCHEMBL4440470
DrugBank
ZINCZINC000095897782
PDB chain5tcj Chain B Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5tcj A small-molecule allosteric inhibitor of Mycobacterium tuberculosis tryptophan synthase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D64 D136
Binding residue
(residue number reindexed from 1)		D57 D129
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:5tcj, PDBe:5tcj, PDBj:5tcj
PDBsum5tcj
PubMed28671682
UniProtP9WFY1|TRPA_MYCTU Tryptophan synthase alpha chain (Gene Name=trpA)

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