Structure of PDB 8wa7 Chain A Binding Site BS01

Receptor Information
>8wa7 Chain A (length=663) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSSRKELANAIRALSMDAVQKAKSGHPGAPMGMADIAEVLWRDFLKHNPQ
NPSWADRDRFVLSNGHGSMLIYSLLHLTGYDLPMEELKNFRQLHSKTPGH
PEVGYTAGVETTTGPLGQGIANAVGMAIAEKTLAAQFNRPGHDIVDHYTY
AFMGDGCMMEGISHEVCSLAGTLKLGKLIAFYDDNGISIDGHVEGWFTDD
TAMRFEAYGWHVIRDIDGHDAASIKRAVEEARAVTDKPSLLMCKTIIGFG
SPNKAGTHDSHGAPLGDAEIALTREQLGWKYAPFEIPSEIYAQWDAKEAG
QAKESAWNEKFAAYAKAYPQEAAEFTRRMKGEMPSDFDAKAKEFIAKLQA
NPAKIASRKASQNAIEAFGPLLPEFLGGSADLAPSNLTLWSGSKAINEDA
AGNYIHYGVREFGMTAIANGISLHGGFLPYTSTFLMFVEYARNAVRMAAL
MKQRQVMVYTHDSIGLGEDGPTHQPVEQVASLRVTPNMSTWRPCDQVESA
VAWKYGVERQDGPTALILSRQNLAQQERTEEQLANIARGGYVLKDCAGQP
ELIFIATGSEVELAVAAYEKLTAEGVKARVVSMPSTDAFDKQDAAYRESV
LPKAVTARVAVEAGIADYWYKYVGLNGAIVGMTTFGESAPAELLFEEFGF
TVDNVVAKAKELL
Ligand information
Ligand IDTHD
InChIInChI=1S/C14H22N4O9P2S/c1-8-12(3-4-26-29(24,25)27-28(21,22)23)30-14(11(20)7-19)18(8)6-10-5-16-9(2)17-13(10)15/h5,19-20H,3-4,6-7H2,1-2H3,(H,24,25)(H2,15,16,17)(H2,21,22,23)/b14-11+
InChIKeyLXZUEFPJZTWGEL-SDNWHVSQSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCC=1S\C(=C(\O)CO)N(C=1C)Cc2cnc(nc2N)C
CACTVS 3.341Cc1ncc(CN2C(=C(CCO[P](O)(=O)O[P](O)(O)=O)SC2=C(O)CO)C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1ncc(c(n1)N)CN2C(=C(SC2=C(CO)O)CCOP(=O)(O)OP(=O)(O)O)C
OpenEye OEToolkits 1.5.0Cc1ncc(c(n1)N)CN\2C(=C(S/C2=C(\CO)/O)CCO[P@@](=O)(O)OP(=O)(O)O)C
CACTVS 3.341Cc1ncc(CN\2C(=C(CCO[P@](O)(=O)O[P](O)(O)=O)SC\2=C(/O)CO)C)c(N)n1
FormulaC14 H22 N4 O9 P2 S
Name2-[3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-2-(1,2-DIHYDROXYETHYL)-4-METHYL-1,3-THIAZOL-3-IUM-5-YL]ETHYL TRIHYDROGEN DIPHOSPHATE;
({ALPHA,BETA}-DIHYDROXYETHYL)-THIAMIN DIPHOSPHATE
ChEMBL
DrugBank
ZINCZINC000103558024
PDB chain8wa7 Chain A Residue 713 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8wa7 Multifaceted Role of the Substrate Phosphate Group in Transketolase Catalysis
Resolution1.63 Å
Binding residue
(original residue number in PDB)		H66 H100 L116 D155 G156 N185 I187 I189 H261
Binding residue
(residue number reindexed from 1)		H66 H100 L116 D155 G156 N185 I187 I189 H261
Annotation score1
Enzymatic activity
Enzyme Commision number 2.2.1.1: transketolase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0004802 transketolase activity
GO:0016740 transferase activity
GO:0030145 manganese ion binding
GO:0030976 thiamine pyrophosphate binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
Biological Process
GO:0006098 pentose-phosphate shunt
GO:0009052 pentose-phosphate shunt, non-oxidative branch
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8wa7, PDBe:8wa7, PDBj:8wa7
PDBsum8wa7
PubMed
UniProtP27302|TKT1_ECOLI Transketolase 1 (Gene Name=tktA)

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