Structure of PDB 4mqq Chain B Binding Site BS02

Receptor Information
>4mqq Chain B (length=428) Species: 1773 (Mycobacterium tuberculosis) [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
YAMPPYICTPAEITQITSAMVEVARLVG
Ligand information
Ligand ID2B6
InChIInChI=1S/C16H15N4O6PS/c1-9-14(21)11(10(6-17-9)8-26-27(23,24)25)7-18-20-15(22)16-19-12-4-2-3-5-13(12)28-16/h2-6,21H,7-8H2,1H3,(H2,23,24,25)/b20-18+
InChIKeyGUGJKPFDBSWCQD-CZIZESTLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)C/N=N/C(=O)c2nc3ccccc3s2)O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CN=NC(=O)c2nc3ccccc3s2)O
ACDLabs 12.01O=P(O)(O)OCc1cnc(c(O)c1C/N=N/C(=O)c2nc3ccccc3s2)C
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN=NC(=O)c2sc3ccccc3n2)c1O
FormulaC16 H15 N4 O6 P S
Name(4-{[(E)-(1,3-benzothiazol-2-ylcarbonyl)diazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
ChEMBL
DrugBank
ZINCZINC000098208123
PDB chain4mqq Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4mqq Inhibition of Mycobacterium tuberculosis Transaminase BioA by Aryl Hydrazines and Hydrazides.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		W64 G124 S125 Y157 H158 D254 I256 K283
Binding residue
(residue number reindexed from 1)		W58 G118 S119 Y151 H152 D248 I250 K277
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:4mqq, PDBe:4mqq, PDBj:4mqq
PDBsum4mqq
PubMed24482078
UniProtP9WQ81|BIOA_MYCTU Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (Gene Name=bioA)

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