Structure of PDB 4w1w Chain B Binding Site BS04

Receptor Information
>4w1w Chain B (length=428) 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
AMPPYICTPAEITQITSAMVEVARLVGS
Ligand information
Ligand ID3G8
InChIInChI=1S/C18H17NO3S/c1-3-19(4-2)13-8-7-12-10-14(18(21)22-15(12)11-13)17(20)16-6-5-9-23-16/h5-11H,3-4H2,1-2H3
InChIKeyHSYRYXPRQYPBBQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)C(=O)c3cccs3
ACDLabs 12.01O=C(C=1C(=O)Oc2cc(N(CC)CC)ccc2C=1)c3sccc3
CACTVS 3.385CCN(CC)c1ccc2C=C(C(=O)Oc2c1)C(=O)c3sccc3
FormulaC18 H17 N O3 S
Name7-(diethylamino)-3-(thiophen-2-ylcarbonyl)-2H-chromen-2-one
ChEMBLCHEMBL1894621
DrugBank
ZINCZINC000000155802
PDB chain4w1w 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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PDB4w1w Target-Based Identification of Whole-Cell Active Inhibitors of Biotin Biosynthesis in Mycobacterium tuberculosis.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		P24 Y25 W64 Y157 G172
Binding residue
(residue number reindexed from 1)		P17 Y18 W57 Y150 G165
Annotation score1
Binding affinityMOAD: ic50=0.195uM
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:4w1w, PDBe:4w1w, PDBj:4w1w
PDBsum4w1w
PubMed25556942
UniProtP9WQ80|BIOA_MYCTO Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (Gene Name=bioA)

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