Structure of PDB 5tci Chain H Binding Site BS01

Receptor Information
>5tci Chain H (length=406) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIAEPTSHDPDSGGHFGGPSGWGGRYVPEALMAVIEEVTAAYQKERVSQD
FLDDLDRLQANYAGRPSPLYEATRLSQHAGSARIFLKREDLNHTGSHKIN
NVLGQALLARRMGKTRVIAETGAGQHGVATATACALLGLDCVIYMGGIDT
ARQALNVARMRLLGAEVVAVQTGSKTLKDAINEAFRDWVANADNTYYCFG
TAAGPHPFPTMVRDFQRIIGMEARVQIQGQAGRLPDAVVACVGGGSNAIG
IFHAFLDDPGVRLVGFEAAGDGVETGRHAATFTAGSPGAFHGSFSYLLQD
EDGQTIESHSISAGLDYPGVGPEHAWLKEAGRVDYRPITDSEAMDAFGLL
CRMEGIIPAIESAHAVAGALKLGVELGRGAVIVVNLSGRGDKDVETAAKW
FGLLGN
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)		P31 L34 Y200 F202 P208 F211 H294
Binding residue
(residue number reindexed from 1)		P28 L31 Y197 F199 P205 F208 H291
Annotation score1
Binding affinityMOAD: Kd=132nM
Enzymatic activity
Catalytic site (original residue number in PDB) K101 E123 S390
Catalytic site (residue number reindexed from 1) K98 E120 S387
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:5tci, PDBe:5tci, PDBj:5tci
PDBsum5tci
PubMed28671682
UniProtP9WFX9|TRPB_MYCTU Tryptophan synthase beta chain (Gene Name=trpB)

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