Structure of PDB 2qry Chain A Binding Site BS01

Receptor Information
>2qry Chain A (length=308) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPVLTVYTYDSFAADWGPGPVVKKAFEADCNCELKLVALEDGVSLLNRLR
MEGKNSKADVVLGLDNNLLDAASKTGLFAKSGVAADAVNVPGGWNNDTFV
PFDYGYFAFVYDKNKLKNPPQSLKELVESDQNWRVIYQDPRTSTPGLGLL
LWMQKVYGDDAPQAWQKLAKKTVTVTKGWSEAYGLFLKGESDLVLSYTTS
PAYHILEEKKDNYAAANFSEGHYLQVEVAARTAASKQPELAQKFLQFMVS
PAFQNAIPTGNWMYPVANVTLPAGFEKLTKPATTLEFTPAEVAAQRQAWI
SEWQRAVS
Ligand information
Ligand IDTPS
InChIInChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1
InChIKeyHZSAJDVWZRBGIF-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
FormulaC12 H18 N4 O4 P S
NameTHIAMIN PHOSPHATE
ChEMBLCHEMBL1236378
DrugBank
ZINCZINC000001532839
PDB chain2qry Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qry Structural Similarities between Thiamin-Binding Protein and Thiaminase-I Suggest a Common Ancestor
Resolution2.25 Å
Binding residue
(original residue number in PDB)		Y27 D59 G60 S161 T162 P163 W197 Y215 S218 E245 N279 M281
Binding residue
(residue number reindexed from 1)		Y9 D41 G42 S143 T144 P145 W179 Y197 S200 E227 N261 M263
Annotation score4
Binding affinityMOAD: Kd=2.3nM
PDBbind-CN: -logKd/Ki=8.64,Kd=2.3nM
BindingDB: Kd=2.3nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030975 thiamine binding
GO:0030976 thiamine pyrophosphate binding
Biological Process
GO:0015888 thiamine transport
GO:0055085 transmembrane transport
GO:0071934 thiamine transmembrane transport
Cellular Component
GO:0016020 membrane
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space
GO:0055052 ATP-binding cassette (ABC) transporter complex, substrate-binding subunit-containing

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2qry, PDBe:2qry, PDBj:2qry
PDBsum2qry
PubMed18177053
UniProtP31550|THIB_ECOLI Thiamine-binding periplasmic protein (Gene Name=thiB)

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