Structure of PDB 3tfu Chain B Binding Site BS01

Receptor Information
>3tfu Chain B (length=412) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTPEQIIAVDGAHLWHPYSSISPVVAVAAHGAWLTLIRDGQPIEVLDAM
SSWWTAIHGHGHPALDQALTTQLRVMNHVMFGGLTHEPAARLAKLLVDIT
PAGLDTVFFSDSGSVSVEVAAKMALQYWRGRGLPGKRRLMTWRGGYHGDT
FLAMSICDPHLAAQVFAPQVPRDYDPAYSAAFEAQLAQHAGELAAVVVEP
VVQGAGGMRFHDPRYLHDLRDICRRYEVLLIFDEIATGFGRTGALFAADH
AGVSPDIMCVGKALTGGYLSLAATLCTADVAHTISAGAAGALMHGPTFMA
NPLACAVSVASVELLLGQDWRTRITELAAGLTAGLDTARALPAVTDVRVC
GAIGVIECDRPVDLAVATPAALDRGVWLRPFRNLVYAMPPYICTPAEITQ
ITSAMVEVARLV
Ligand information
Ligand IDPL8
InChIInChI=1S/C16H22N3O7P/c1-10-15(21)13(11(7-17-10)9-26-27(23,24)25)8-18-14-5-4-12(3-2-6-20)19-16(14)22/h4-5,7,18,20-21H,2-3,6,8-9H2,1H3,(H,19,22)(H2,23,24,25)
InChIKeyDNUFYYJENFLUSM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CC=C(NC2=O)CCCO)O
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(CNC2=CC=C(CCCO)NC2=O)c1O
ACDLabs 12.01O=C2C(NCc1c(cnc(c1O)C)COP(=O)(O)O)=CC=C(N2)CCCO
FormulaC16 H22 N3 O7 P
Name[5-hydroxy-4-({[6-(3-hydroxypropyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
ChEMBL
DrugBank
ZINCZINC000098209305
PDB chain3tfu 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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PDB3tfu Mechanism-based Inactivation by Aromatization of the Transaminase BioA Involved in Biotin Biosynthesis in Mycobaterium tuberculosis.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		G93 P317 T318
Binding residue
(residue number reindexed from 1)		G82 P296 T297
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.28,Ki=520uM
Enzymatic activity
Catalytic site (original residue number in PDB) Y25 Y157 E220 D254 A257 K283 Y407
Catalytic site (residue number reindexed from 1) Y19 Y146 E199 D233 A236 K262 Y386
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:3tfu, PDBe:3tfu, PDBj:3tfu
PDBsum3tfu
PubMed21988601
UniProtP9WQ81|BIOA_MYCTU Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (Gene Name=bioA)

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