Structure of PDB 8cip Chain A Binding Site BS01

Receptor Information
>8cip Chain A (length=665) Species: 1422 (Geobacillus stearothermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIEELAITTIRTLSIDAIEKAKSGHPGMPMGAAPMAYTLWTKFMNHNPAN
PNWFNRDRFVLSAGHGSMLLYSLLHLSGYDVSMDDLKQFRQWGSKTPGHP
EYGHTPGVEATTGPLGQGIAMAVGMAMAERHLAATYNRDGFEIINHYTYA
ICGDGDLMEGVASEAASLAGHLKLGRLIVLYDSNDISLDGELNLSFSENV
AQRFQAYGWQYLRVEDGNNIEEIAKALEEARADLSRPTLIEVKTTIGYGA
PNKAGTSGVHGAPLGAQEAKLTKEAYRWTFAEDFYVPEEVYAHFRATVQE
PGAKKEAKWNEQLAAYEQAHPELAAQLKRAIEGKLPDGWEASLPVYEAGK
SLATRSSSGEVINAIAKAVPQLFGGSADLASSNKTLIKGGGNFFPGSYEG
RNVWFGVREFAMGAALNGMALHGGLKVFGGTFFVFSDYLRPAIRLAALMG
LPVIYVLTHDSIAVGEDGPTHEPIEQLASLRAMPNLSVIRPADANETAAA
WRLALESTDKPTALVLTRQDVPTLAATAELAYEGVKKGAYVVSPAKNGAP
EALLLATGSEVGLAVKAQEALAAEGIHVSVISMPSWDRFEAQPKSYRDEV
LPPAVTKRLAIEMGASLGWERYVGAEGDILAIDRFGASAPGEKIMAEYGF
TVDNVVRRTKALLGK
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 chain8cip Chain A Residue 809 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8cip Thermostable Transketolase from Geobacillus stearothermophilus: Characterization and Catalytic Properties
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H68 L118 D157 G158 N187 I189 H263
Binding residue
(residue number reindexed from 1)		H65 L115 D154 G155 N184 I186 H260
Annotation score1
Enzymatic activity
Enzyme Commision number 2.2.1.1: transketolase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004802 transketolase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0006098 pentose-phosphate shunt
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8cip, PDBe:8cip, PDBj:8cip
PDBsum8cip
PubMed
UniProtA0A0I9QGZ2|TKT_GEOSE Transketolase (Gene Name=tkt)

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