Structure of PDB 4k9q Chain B Binding Site BS02

Receptor Information
>4k9q Chain B (length=530) Species: 576610 (Polynucleobacter necessarius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTVKEITFDLLRKLQVTTVVGNPGSTEETFLKDFPSDFNYVLALQEASVV
AIADGLSQSLRKPVIVNIHTGAGLGNAMGCLLTAYQNKTPLIITAGQQTR
EMLLNEPLLTNIEAINMPKPWVKWSYEPARPEDVPGAFMRAYATAMQQPQ
GPVFLSLPLDDWEKLIPEVDVARTVSTRQGPDPDKVKEFAQRITASKNPL
LIYGSDIARSQAWSDGIAFAERLNAPVWAAPFAERTPFPEDHPLFQGALT
SGIGSLEKQIQGHDLIVVIGAPVFRYYPWIAGQFIPEGSTLLQVSDDPNM
TSKAVVGDSLVSDSKLFLIEALKLIDQREKNNTPQRSPMTKEDRTAMPLR
PHAVLEVLKENSPKEIVLVEECPSIVPLMQDVFRINQPDTFYTFASGGLG
WDLPAAVGLALGEEVSGRNRPVVTLMGDGSFQYSVQGIYTGVQQKTHVIY
VVFQNEEYGILKQFAELEQTPNVPGLDLPGLDIVAQGKAYGAKSLKVETL
DELKTAYLEALSFKGTSVIVVPITKELKPL
Ligand information
Ligand IDTPP
InChIInChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
InChIKeyAYEKOFBPNLCAJY-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
FormulaC12 H19 N4 O7 P2 S
NameTHIAMINE DIPHOSPHATE
ChEMBLCHEMBL1236376
DrugBank
ZINCZINC000008215517
PDB chain4k9q Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4k9q The Crystal Structure of Benzoylformate Decarboxylase from Polynucleobacter necessarius
Resolution1.598 Å
Binding residue
(original residue number in PDB)		P374 S375 G398 L400 G428 D429 G430 S431 Y434 N456 E458 Y459 G460 I461 L462
Binding residue
(residue number reindexed from 1)		P373 S374 G397 L399 G427 D428 G429 S430 Y433 N455 E457 Y458 G459 I460 L461
Annotation score1
Enzymatic activity
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0003984 acetolactate synthase activity
GO:0030976 thiamine pyrophosphate binding
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0019752 carboxylic acid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4k9q, PDBe:4k9q, PDBj:4k9q
PDBsum4k9q
PubMed
UniProtA4SXU0

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