Structure of PDB 5tci Chain A Binding Site BS01

Receptor Information
>5tci 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 chain5tci Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5tci A small-molecule allosteric inhibitor of Mycobacterium tuberculosis tryptophan synthase.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		D64 G66 D136
Binding residue
(residue number reindexed from 1)		D57 G59 D129
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.88,Kd=132nM
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:5tci, PDBe:5tci, PDBj:5tci
PDBsum5tci
PubMed28671682
UniProtP9WFY1|TRPA_MYCTU Tryptophan synthase alpha chain (Gene Name=trpA)

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