Structure of PDB 6ll7 Chain B Binding Site BS01

Receptor Information
>6ll7 Chain B (length=306) Species: 912551 (Shewanella sp. AS-11) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMYVVGHKIPDSDSICGAIALAYLKNQIGEPAIAARLGELSPETAFILEK
FGFEAPEYKTSYAGEEVYIVDHSEITQAPDDIAQATIVGIVDHHKLGDLT
TSTPLECWIRPVGCSNTVIKMMYDFYQVKIPANIAGIMMCAILSDTVIFK
SPTCTTADIRCVEALAEIAGVEDFKEVGMDMFKVKSAVEGTPARDLVMRD
FKDFNMNGNLVGIGQLEVIDLAVFDDIKADLEADIAKLKVEGNRHSVLLL
LTDIMKEGSEMLVVSDSADLTERAYGKPTVDGRVWLDGVLSRKKQVVPAL
QDAFQK
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain6ll7 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ll7 X-ray Crystallography and Electron Paramagnetic Resonance Spectroscopy Reveal Active Site Rearrangement of Cold-Adapted Inorganic Pyrophosphatase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G98 D99 L100
Binding residue
(residue number reindexed from 1)		G97 D98 L99
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.1: inorganic diphosphatase.
Gene Ontology
Molecular Function
GO:0004427 inorganic diphosphate phosphatase activity
GO:0016462 pyrophosphatase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Cellular Component
External links
PDB RCSB:6ll7, PDBe:6ll7, PDBj:6ll7
PDBsum6ll7
PubMed32152422
UniProtL8AXY8

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