Structure of PDB 4w1v Chain B Binding Site BS04

Receptor Information
>4w1v Chain B (length=429) Species: 83331 (Mycobacterium tuberculosis CDC1551) [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 ID3GS
InChIInChI=1S/C16H14FNO5S/c1-22-15(19)12-11-7-24(21)8-18(11)14(13(12)16(20)23-2)9-4-3-5-10(17)6-9/h3-6H,7-8H2,1-2H3/t24-/m1/s1
InChIKeyKCIMLJNZZQRAFE-XMMPIXPASA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)c1c2C[S](=O)Cn2c(c3cccc(F)c3)c1C(=O)OC
ACDLabs 12.01O=S2Cc1c(c(c(n1C2)c3cccc(F)c3)C(=O)OC)C(=O)OC
OpenEye OEToolkits 1.7.6COC(=O)c1c2n(c(c1C(=O)OC)c3cccc(c3)F)CS(=O)C2
CACTVS 3.385COC(=O)c1c2C[S@@](=O)Cn2c(c3cccc(F)c3)c1C(=O)OC
OpenEye OEToolkits 1.7.6COC(=O)c1c2n(c(c1C(=O)OC)c3cccc(c3)F)C[S@](=O)C2
FormulaC16 H14 F N O5 S
Namedimethyl (2R)-5-(3-fluorophenyl)-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate 2-oxide
ChEMBL
DrugBank
ZINCZINC000001383387
PDB chain4w1v 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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PDB4w1v Target-Based Identification of Whole-Cell Active Inhibitors of Biotin Biosynthesis in Mycobacterium tuberculosis.
Resolution2.24 Å
Binding residue
(original residue number in PDB)		P24 Y25 W64 Y157 R400
Binding residue
(residue number reindexed from 1)		P18 Y19 W58 Y151 R394
Annotation score1
Binding affinityMOAD: ic50=0.659uM
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:4w1v, PDBe:4w1v, PDBj:4w1v
PDBsum4w1v
PubMed25556942
UniProtP9WQ80|BIOA_MYCTO Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (Gene Name=bioA)

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