Structure of PDB 4mqp Chain B Binding Site BS01

Receptor Information
>4mqp Chain B (length=427) 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
AMPPYICTPAEITQITSAMVEVARLVG
Ligand information
Ligand ID2B1
InChIInChI=1S/C15H15N4O5PS/c1-9-14(20)11(10(6-16-9)8-24-25(21,22)23)7-17-19-15-18-12-4-2-3-5-13(12)26-15/h2-6,20H,7-8H2,1H3,(H2,21,22,23)/b19-17+
InChIKeyIRSQGYHNYSBCCK-HTXNQAPBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN=Nc2sc3ccccc3n2)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CN=Nc2nc3ccccc3s2)O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)C/N=N/c2nc3ccccc3s2)O
ACDLabs 12.01O=P(O)(O)OCc1cnc(c(O)c1C/N=N/c2nc3ccccc3s2)C
FormulaC15 H15 N4 O5 P S
Name(4-{[(E)-1,3-benzothiazol-2-yldiazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
ChEMBL
DrugBank
ZINCZINC000098208120
PDB chain4mqp Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mqp Inhibition of Mycobacterium tuberculosis Transaminase BioA by Aryl Hydrazines and Hydrazides.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		P317 T318
Binding residue
(residue number reindexed from 1)		P310 T311
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.98,Ki=10.4uM
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:4mqp, PDBe:4mqp, PDBj:4mqp
PDBsum4mqp
PubMed24482078
UniProtP9WQ81|BIOA_MYCTU Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (Gene Name=bioA)

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