Structure of PDB 4mqr Chain A Binding Site BS01

Receptor Information
>4mqr Chain A (length=428) Species: 1773 (Mycobacterium tuberculosis) [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 ID2B9
InChIInChI=1S/C14H15N4O6P/c1-9-13(19)12(11(6-16-9)8-24-25(21,22)23)7-17-18-14(20)10-2-4-15-5-3-10/h2-7,16,19H,8H2,1H3,(H2,21,22,23)/b12-7-,18-17+
InChIKeyGXGBRTHJGGLQAZ-UMMCPOKDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=C(C(=CN=NC(=O)c2ccncc2)C(=CN1)COP(=O)(O)O)O
CACTVS 3.385CC1=C(O)C(=CN=NC(=O)c2ccncc2)C(=CN1)CO[P](O)(O)=O
ACDLabs 12.01O=P(OCC=1C(\C(O)=C(NC=1)C)=C\N=N\C(=O)c2ccncc2)(O)O
OpenEye OEToolkits 1.7.6CC1=C(/C(=C\N=N\C(=O)c2ccncc2)/C(=CN1)COP(=O)(O)O)O
CACTVS 3.385CC1=C(O)C(=C/N=NC(=O)c2ccncc2)\C(=CN1)CO[P](O)(O)=O
FormulaC14 H15 N4 O6 P
Name[(4Z)-5-hydroxy-6-methyl-4-{[(E)-(pyridin-4-ylcarbonyl)diazenyl]methylidene}-1,4-dihydropyridin-3-yl]methyl dihydrogen phosphate
ChEMBL
DrugBank
ZINCZINC000098208125
PDB chain4mqr Chain A 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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PDB4mqr Inhibition of Mycobacterium tuberculosis Transaminase BioA by Aryl Hydrazines and Hydrazides.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y25 W64 G124 S125 Y157 H158 D254 I256 K283
Binding residue
(residue number reindexed from 1)		Y18 W57 G117 S118 Y150 H151 D247 I249 K276
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) 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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4mqr, PDBe:4mqr, PDBj:4mqr
PDBsum4mqr
PubMed24482078
UniProtP9WQ81|BIOA_MYCTU Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (Gene Name=bioA)

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