Structure of PDB 4wya Chain B Binding Site BS02

Receptor Information
>4wya Chain B (length=422) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTPEQIIAVDGAHLWHPYSSIGRESPVVAVAAHGAWLTLIRDGQPIEVL
DAMSSWWTAIHGHGHPALDQALTTQLRVMNHVMFGGLTHEPAARLAKLLV
DITPAGLDTVFFSDSGSVSVEVAAKMALQYWRGRGLPGKRRLMTWRGGYH
GDTFLAMSICDPHGHSLWDVLAAQVFAPQVPRDYDPAYSAAFEAQLAQHA
GELAAVVVEPVVQGAGGMRFHDPRYLHDLRDICRRYEVLLIFDEIATGFG
RTGALFAADHAGVSPDIMCVGKALTGGYLSLAATLCTADVAHTISAGAAG
ALMHGPTFMANPLACAVSVASVELLLGQDWRTRITELAAGLTAGLDTARA
LPAVTDVRVCGAIGVIECDRPVDLAVATPAALDRGVWLRPFRNLVYAMPP
YICTPAEITQITSAMVEVARLV
Ligand information
Ligand ID3VQ
InChIInChI=1S/C10H8N2OS/c11-10(13)9-5-4-8(14-9)7-3-1-2-6-12-7/h1-6H,(H2,11,13)
InChIKeyBPSZHKPVINNIBN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)c1sc(cc1)c2ccccn2
OpenEye OEToolkits 1.9.2c1ccnc(c1)c2ccc(s2)C(=O)N
ACDLabs 12.01O=C(c2sc(c1ncccc1)cc2)N
FormulaC10 H8 N2 O S
Name5-(pyridin-2-yl)thiophene-2-carboxamide
ChEMBLCHEMBL3581506
DrugBank
ZINCZINC000000125332
PDB chain4wya 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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PDB4wya Fragment-Based Exploration of Binding Site Flexibility in Mycobacterium tuberculosis BioA.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		M91 F92 G93 G316 T318
Binding residue
(residue number reindexed from 1)		M83 F84 G85 G305 T307
Annotation score1
Binding affinityMOAD: Kd=6.9uM
Enzymatic activity
Catalytic site (original residue number in PDB) Y25 Y157 E220 D254 A257 K283 Y407
Catalytic site (residue number reindexed from 1) Y19 Y149 E209 D243 A246 K272 Y396
Enzyme Commision number 2.6.1.62: adenosylmethionine--8-amino-7-oxononanoate transaminase.
Gene Ontology
Molecular Function
GO:0004015 adenosylmethionine-8-amino-7-oxononanoate transaminase activity
GO:0008483 transaminase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0009102 biotin biosynthetic 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:4wya, PDBe:4wya, PDBj:4wya
PDBsum4wya
PubMed26068403
UniProtP9WQ81|BIOA_MYCTU Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (Gene Name=bioA)

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