Structure of PDB 4wyg Chain B Binding Site BS03

Receptor Information
>4wyg Chain B (length=429) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTPEQIIAVDGAHLWHPYSSIGREAVSPVVAVAAHGAWLTLIRDGQPIEV
LDAMSSWWTAIHGHGHPALDQALTTQLRVMNHVMFGGLTHEPAARLAKLL
VDITPAGLDTVFFSDSGSVSVEVAAKMALQYWRGRGLPGKRRLMTWRGGY
HGDTFLAMSICDPHGGMHSLWTDVLAAQVFAPQVPRDYDPAYSAAFEAQL
AQHAGELAAVVVEPVVQGAGGMRFHDPRYLHDLRDICRRYEVLLIFDEIA
TGFGRTGALFAADHAGVSPDIMCVGKALTGGYLSLAATLCTADVAHTISA
GAAGALMHGPTFMANPLACAVSVASVELLLGQDWRTRITELAAGLTAGLD
TARALPAVTDVRVCGAIGVIECDRPVDLAVATPAALDRGVWLRPFRNLVY
AMPPYICTPAEITQITSAMVEVARLVGSL
Ligand information
Ligand ID3W1
InChIInChI=1S/C11H12ClN3/c12-11-6-14-15(8-11)7-10-3-1-9(5-13)2-4-10/h1-4,6,8H,5,7,13H2
InChIKeyXUAZPTUZVDPOEK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1cn(nc1)Cc2ccc(cc2)CN
OpenEye OEToolkits 1.9.2c1cc(ccc1CN)Cn2cc(cn2)Cl
CACTVS 3.385NCc1ccc(Cn2cc(Cl)cn2)cc1
FormulaC11 H12 Cl N3
Name1-{4-[(4-chloro-1H-pyrazol-1-yl)methyl]phenyl}methanamine
ChEMBLCHEMBL3581509
DrugBank
ZINCZINC000004344228
PDB chain4wyg Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wyg Fragment-Based Exploration of Binding Site Flexibility in Mycobacterium tuberculosis BioA.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		Y25 W64 W65 Y157 F402
Binding residue
(residue number reindexed from 1)		Y18 W57 W58 Y150 F395
Annotation score1
Binding affinityMOAD: Kd=6.8uM
Enzymatic activity
Catalytic site (original residue number in PDB) Y25 Y157 E220 D254 A257 K283 Y407
Catalytic site (residue number reindexed from 1) Y18 Y150 E213 D247 A250 K276 Y400
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:4wyg, PDBe:4wyg, PDBj:4wyg
PDBsum4wyg
PubMed26068403
UniProtP9WQ81|BIOA_MYCTU Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (Gene Name=bioA)

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