Structure of PDB 5tci Chain G Binding Site BS01

Receptor Information
>5tci Chain G (length=247) 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
LVAPSSTPERLAATVEASRGFVYAASSQAAPELVGRVKAVSDIPVGVGLG
VRSRAQAAQIAQYADGVIVGSALVTALTEGLPRLRALTGELAAGVRL
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 H 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)		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:5tci, PDBe:5tci, PDBj:5tci
PDBsum5tci
PubMed28671682
UniProtP9WFY1|TRPA_MYCTU Tryptophan synthase alpha chain (Gene Name=trpA)

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