Structure of PDB 4wye Chain B Binding Site BS01

Receptor Information
>4wye 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]
GLTPEQIIAVDGAHLWHPYSSIGREAVSPVVAVAAHGAWLTLIRDGQPIE
VLDAMSSWWTAIHGHGHPALDQALTTQLRVMNHVMFGGLTHEPAARLAKL
LVDITPAGLDTVFFSDSGSVSVEVAAKMALQYWRGRGLPGKRRLMTWRGG
YHGDTFLAMSICDPHGGMHSLWTDVLAAQVFAPQVPRDYDPAYSAAFEAQ
LAQHAGELAAVVVEPVVQGAGGMRFHDPRYLHDLRDICRRYEVLLIFDEI
ATGFGRTGALFAADHAGVSPDIMCVGKALTGGYLSLAATLCTADVAHTIS
AGAAGALMHGPTFMANPLACAVSVASVELLLGQDWRTRITELAAGLTAGL
DTARALPAVTDVRVCGAIGVIECDRPVDLAVATPAALDRGVWLRPFRNLV
YAMPPYICTPAEITQITSAMVEVARLVGS
Ligand information
Ligand ID3VW
InChIInChI=1S/C12H15NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h1-5,11,13H,6-9H2
InChIKeyDDRCHUGHUHZNKZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1ccccc1)C2CCNCC2
CACTVS 3.385O=C(C1CCNCC1)c2ccccc2
OpenEye OEToolkits 1.9.2c1ccc(cc1)C(=O)C2CCNCC2
FormulaC12 H15 N O
Namephenyl(piperidin-4-yl)methanone
ChEMBLCHEMBL344115
DrugBank
ZINCZINC000004695353
PDB chain4wye 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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PDB4wye Fragment-Based Exploration of Binding Site Flexibility in Mycobacterium tuberculosis BioA.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		Y25 W64 W65 G225 A226 F402 Y407
Binding residue
(residue number reindexed from 1)		Y19 W58 W59 G219 A220 F396 Y401
Annotation score1
Binding affinityMOAD: Kd=41.8uM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4wye, PDBe:4wye, PDBj:4wye
PDBsum4wye
PubMed26068403
UniProtP9WQ81|BIOA_MYCTU Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (Gene Name=bioA)

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