Structure of PDB 4w1x Chain A Binding Site BS03
Receptor Information
>4w1x Chain A (length=429) Species:
83331
(Mycobacterium tuberculosis CDC1551) [
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LTPEQIIAVDGAHLWHPYSSIGREAVSPVVAVAAHGAWLTLIRDGQPIEV
LDAMSSWWTAIHGHGHPALDQALTTQLRVMNHVMFGGLTHEPAARLAKLL
VDITPAGLDTVFFSDSGSVSVEVAAKMALQYWRGRGLPGKRRLMTWRGGY
HGDTFLAMSICDPHGGMHSLWTDVLAAQVFAPQVPRDYDPAYSAAFEAQL
AQHAGELAAVVVEPVVQGAGGMRFHDPRYLHDLRDICRRYEVLLIFDEIA
TGFGRTGALFAADHAGVSPDIMCVGKALTGGYLSLAATLCTADVAHTISA
GAAGALMHGPTFMANPLACAVSVASVELLLGQDWRTRITELAAGLTAGLD
TARALPAVTDVRVCGAIGVIECDRPVDLAVATPAALDRGVWLRPFRNLVY
AMPPYICTPAEITQITSAMVEVARLVGSL
Ligand information
Ligand ID
3G9
InChI
InChI=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
InChIKey
RCHDWCNBGCYJNK-UHFFFAOYSA-N
SMILES
Software
SMILES
ACDLabs 12.01
O=C(c1cccc(Cl)c1)N3CCN(c2ccc(C(=O)C)cc2)CC3
OpenEye OEToolkits 1.9.2
CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3cccc(c3)Cl
CACTVS 3.385
CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3cccc(Cl)c3
Formula
C19 H19 Cl N2 O2
Name
1-{4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl}ethanone
ChEMBL
CHEMBL3183329
DrugBank
ZINC
ZINC000007751612
PDB chain
4w1x Chain B Residue 502 [
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Receptor-Ligand Complex Structure
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PDB
4w1x
Target-Based Identification of Whole-Cell Active Inhibitors of Biotin Biosynthesis in Mycobacterium tuberculosis.
Resolution
1.8 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 score
1
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
PDBsum
4w1x
PubMed
25556942
UniProt
P9WQ80
|BIOA_MYCTO Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (Gene Name=bioA)
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