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Structure of PDB 2qry Chain D Binding Site BS01

Receptor Information >2qry Chain D (length=310) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] MKPVLTVYTYDSFAADWGPGPVVKKAFEADCNCELKLVALEDGVSLLNRL RMEGKNSKADVVLGLDNNLLDAASKTGLFAKSGVAADAVNVPGGWNNDTF VPFDYGYFAFVYDKNKLKNPPQSLKELVESDQNWRVIYQDPRTSTPGLGL LLWMQKVYGDDAPQAWQKLAKKTVTVTKGWSEAYGLFLKGESDLVLSYTT SPAYHILEEKKDNYAAANFSEGHYLQVEVAARTAASKQPELAQKFLQFMV SPAFQNAIPTGNWMYPVANVTLPAGFEKLTKPATTLEFTPAEVAAQRQAW ISEWQRAVSR

Ligand information Ligand ID TPS InChI InChI=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 InChIKey HZSAJDVWZRBGIF-UHFFFAOYSA-O SMILES Software SMILES CACTVS 3.341 Cc1ncc(C[n+]2csc(CCO[P](O)(O)=O)c2C)c(N)n1 OpenEye OEToolkits 1.5.0 Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O ACDLabs 10.04 O=P(O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N Formula C12 H18 N4 O4 P S Name THIAMIN PHOSPHATE ChEMBL CHEMBL1236378 DrugBank ZINC ZINC000001532839 PDB chain 2qry Chain D Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 2qry Structural Similarities between Thiamin-Binding Protein and Thiaminase-I Suggest a Common Ancestor Resolution 2.25 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) Y10 D42 G43 S144 T145 P146 W180 Y198 S201 E228 N262 M264 Annotation score 4 Binding affinity MOAD: 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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