Structure of PDB 3ahj Chain A Binding Site BS02

Receptor Information
>3ahj Chain A (length=802) Species: 1685 (Bifidobacterium breve) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VIGTPWQKLDRPVSEEAIEGMDKYWRVTNYMSIGQIYLRSNPLMKEPFTR
DDVKHRLVGHWGTTPGLNFLLAHINRLIADHQQNTVFIMGPGHGGPAGTS
QSYVDGTYTEYYPNITKDEAGLQKFFRQFSYPGGIPSHFAPETPGSIHEG
GELGYALSHAYGAVMNNPSLFVPCIIGDGEAETGPLATGWQSNKLVNPRT
DGIVLPILHLNGYKIANPTILARISDEELHDFFRGMGYHPYEFVAGFDNE
DHMSIHRRFAELFETIFDEICDIKAAAQTDDMTRPFYPMLIFRTPKGWTC
PKFIDGKKTEGSWRAHQVPLASARDTEEHFEVLKGWMESYKPEELFNADG
SIKDDVTAFMPKGELRIGANPNANGGVIREDLKLPELDQYEVTGVKEYGH
GWGQVEAPRALGAYCRDIIKNNPDSFRIFGPDETASNRLNATYEVTDKQW
DNGYLSGLVDEHMAVTGQVTEQLSEHQCEGFLEAYLLTGRHGIWSSYESF
VHVIDSMLNQHAKWLEATVREIPWRKPISSVNLLVSSHVWRQDHNGFSAQ
DPGVTSLLINKTFNNDHVTNIYFATDANMLLAISEKCFKSTNKINAIFAG
KQPAPTWVTLDEARAELEAGAAEWKWASNAENNDEVQVVLASAGDVPTQE
LMAASDALNKMGIKFKVVNVVDLLKLQSRENNDEALTDEEFTELFTADKP
VLFAYHSYAQDVRGLIYDRPNHDNFHVVGYKEQGSTTTPFDMVRVNDMDR
YALQAAALKLIDADKYADKIDELNAFRKKAFQFAVDNGYDIPEFTDWVYP
DV
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 chain3ahj Chain A Residue 827 [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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PDB3ahj Crystal Structures of phosphoketolase: thiamine diphosphate-dependent dehydration mechanism
Resolution2.1 Å
Binding residue
(original residue number in PDB)		T67 H97 L157 G181 D182 G183 N215 Y217 K218 I219 K300 H320
Binding residue
(residue number reindexed from 1)		T63 H93 L153 G177 D178 G179 N211 Y213 K214 I215 K296 H316
Annotation score4
Enzymatic activity
Enzyme Commision number 4.1.2.-
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0016829 lyase activity
GO:0016832 aldehyde-lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3ahj, PDBe:3ahj, PDBj:3ahj
PDBsum3ahj
PubMed20739284
UniProtD6PAH1

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