Structure of PDB 5kgt Chain B Binding Site BS02

Receptor Information
>5kgt Chain B (length=429) Species: 233413 (Mycobacterium tuberculosis variant bovis AF2122/97) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTPEQIIAVDGAHLWHPYSSIGREAVSPVVAVAAHGAWLTLIRDGQPIE
VLDAMSSWWTAIHGHGHPALDQALTTQLRVMNHVMFGGLTHEPAARLAKL
LVDITPAGLDTVFFSDSGSVSVEVAAKMALQYWRGRGLPGKRRLMTWRGG
YHGDTFLAMSICDPHGGMHSLWTDVLAAQVFAPQVPRDYDPAYSAAFEAQ
LAQHAGELAAVVVEPVVQGAGGMRFHDPRYLHDLRDICRRYEVLLIFDEI
ATGFGRTGALFAADHAGVSPDIMCVGKALTGGYLSLAATLCTADVAHTIS
AGAAGALMHGPTFMANPLACAVSVASVELLLGQDWRTRITELAAGLTAGL
DTARALPAVTDVRVCGAIGVIECDRPVDLAVATPAALDRGVWLRPFRNLV
YAMPPYICTPAEITQITSAMVEVARLVGS
Ligand information
Ligand ID6SQ
InChIInChI=1S/C20H20ClNO2/c1-14(23)15-5-7-19(8-6-15)22-11-9-16(10-12-22)20(24)17-3-2-4-18(21)13-17/h2-8,13,16H,9-12H2,1H3
InChIKeyLWMBRHVWMVSCBD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC(=O)c1ccc(cc1)N2CCC(CC2)C(=O)c3cccc(c3)Cl
CACTVS 3.385CC(=O)c1ccc(cc1)N2CCC(CC2)C(=O)c3cccc(Cl)c3
FormulaC20 H20 Cl N O2
Name1-[4-[4-(3-chlorophenyl)carbonylpiperidin-1-yl]phenyl]ethanone
ChEMBLCHEMBL4073472
DrugBank
ZINC
PDB chain5kgt 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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PDB5kgt Structure-Based Optimization of Pyridoxal 5'-Phosphate-Dependent Transaminase Enzyme (BioA) Inhibitors that Target Biotin Biosynthesis in Mycobacterium tuberculosis.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		P24 Y25 W64 Y157 D169 G172 G173
Binding residue
(residue number reindexed from 1)		P18 Y19 W58 Y151 D163 G166 G167
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) Y19 Y151 E214 D248 A251 K277 Y401
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5kgt, PDBe:5kgt, PDBj:5kgt
PDBsum5kgt
PubMed28594172
UniProtP0A4X7|BIOA_MYCBO Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (Gene Name=bioA)

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