Structure of PDB 5a61 Chain A Binding Site BS01

Receptor Information
>5a61 Chain A (length=429) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMAQEIELKFIVNHSAVEALRDHLNTLGGEHHDPVQLLNIYYETPDNWLR
GHDMGLRIRGENGRYEMTMKVAGRVTGGLHQRPEYNVALSEPTLDLAQLP
TEVWPNGELPADLASRVQPLFSTDFYREKWLVAVDDSRIEIALDQGEVKA
GEFAEPICELELELLSGDTRAVLKLANQLVSQTGLRQGSLSKAARGYHLA
QGNPAREIKPTTILHVAAKADVEQGLEAAFELALAQWQYHEELWVRGNDA
AKEQVLAAIGLVRHALMLFGGIVPRKASTHLRDLLTQCEATIASAVSAVT
AVYSTETAMAKLALTEWLVSKAWQPFLDAKAQGKISDSFKRFADIHLSRH
AAELKSVFCQPLGDRYHDQLPRLTRDIDSILLLAGYYDPVVAQAWLENWQ
GLRHAIATGQRIEIEHFRNEANNQEPFWL
Ligand information
Ligand ID3PO
InChIInChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)
InChIKeyUNXRWKVEANCORM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0OP(=O)(O)OP(=O)(O)OP(=O)(O)O
ACDLabs 10.04O=P(OP(=O)(O)OP(=O)(O)O)(O)O
FormulaH5 O10 P3
NameTRIPHOSPHATE
ChEMBLCHEMBL1230191
DrugBankDB03896
ZINCZINC000006827739
PDB chain5a61 Chain A Residue 500 [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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PDB5a61 Structural Determinants for Substrate Binding and Catalysis in Triphosphate Tunnel Metalloenzymes.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		E6 K8 R56 R58 K69 R81 R126 E160 S190 K191
Binding residue
(residue number reindexed from 1)		E7 K9 R57 R59 K70 R82 R127 E161 S191 K192
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.1.25: triphosphatase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0050355 inorganic triphosphate phosphatase activity

View graph for
Molecular Function
External links
PDB RCSB:5a61, PDBe:5a61, PDBj:5a61
PDBsum5a61
PubMed26221030
UniProtP30871|3PASE_ECOLI Inorganic triphosphatase (Gene Name=ygiF)

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