Structure of PDB 3m34 Chain A Binding Site BS02

Receptor Information
>3m34 Chain A (length=632) Species: 192222 (Campylobacter jejuni subsp. jejuni NCTC 11168 = ATCC 700819) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNIQILQEQANTLRFLSADMVQKANSGHPGAPLGLADILSVLSYHLKHNP
KNPTWLNRDRLVFSGGHASALLYSFLHLSGYDLSLEDLKNFRQLHSKTPG
HPEISTLGVEIATGPLGQGVANAVGFAMAAKKAQNLLGSDLIDHKIYCLC
GDGDLQEGISYEACSLAGLHKLDNFILIYDSNNISIEGDVGLAFNENVKM
RFEAQGFEVLSINGHDYEEINKALEQAKKSTKPCLIIAKTTIAKGAGELE
GSHKSHGAPLGEEVIKKAKEQAGFDPNISFHIPQASKIRFESAVELGDLE
EAKWKDKLEKSAKKELLERLLNPDFNKIAYPDFKGKDLATRDSNGEILNV
LAKNLEGFLGGSADLGPSNKTELHSMGDFVEGKNIHFGIREHAMAAINNA
FARYGIFLPFSATFFIFSEYLKPAARIAALMKIKHFFIFTHDSIGVGEDG
PTHQPIEQLSTFRAMPNFLTFRPADGVENVKAWQIALNADIPSAFVLSRQ
KLKALNEPVFGDVKNGAYLLKESKEAKFTLLASGSEVWLCLESANELEKQ
GFACNVVSMPCFELFEKQDKAYQERLLKGEVIGVEAAHSNELYKFCHKVY
GIESFGESGKDKDVFERFGFSVSKLVNFILSK
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 chain3m34 Chain A Residue 7327 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3m34 Crystal structure of transketolase in complex with thiamin diphosphate and calcium ion
Resolution1.65 Å
Binding residue
(original residue number in PDB)		H67 L116 D152 G153 N182 I184 H256
Binding residue
(residue number reindexed from 1)		H67 L116 D152 G153 N182 I184 H256
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H28 I242 H256 E391 H453
Catalytic site (residue number reindexed from 1) H28 I242 H256 E391 H453
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:3m34, PDBe:3m34, PDBj:3m34
PDBsum3m34
PubMed
UniProtQ0P7Y3

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