Structure of PDB 4w1x Chain A Binding Site BS03

Receptor Information
>4w1x Chain A (length=429) Species: 83331 (Mycobacterium tuberculosis CDC1551) [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 ID3G9
InChIInChI=1S/C19H19ClN2O2/c1-14(23)15-5-7-18(8-6-15)21-9-11-22(12-10-21)19(24)16-3-2-4-17(20)13-16/h2-8,13H,9-12H2,1H3
InChIKeyRCHDWCNBGCYJNK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1cccc(Cl)c1)N3CCN(c2ccc(C(=O)C)cc2)CC3
OpenEye OEToolkits 1.9.2CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3cccc(c3)Cl
CACTVS 3.385CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3cccc(Cl)c3
FormulaC19 H19 Cl N2 O2
Name1-{4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl}ethanone
ChEMBLCHEMBL3183329
DrugBank
ZINCZINC000007751612
PDB chain4w1x Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4w1x Target-Based Identification of Whole-Cell Active Inhibitors of Biotin Biosynthesis in Mycobacterium tuberculosis.
Resolution1.8 Å
Binding residue
(original residue number in PDB)
P24 Y25 W64 Y157 G172 G173 A226
Binding residue
(residue number reindexed from 1)
P17 Y18 W57 Y150 G165 G166 A219
Annotation score1
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:4w1x, PDBe:4w1x, PDBj:4w1x
PDBsum4w1x
PubMed25556942
UniProtP9WQ80|BIOA_MYCTO Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (Gene Name=bioA)

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