Structure of PDB 8jgq Chain A Binding Site BS01

Receptor Information
>8jgq Chain A (length=492) Species: 243230 (Deinococcus radiodurans R1 = ATCC 13939 = DSM 20539) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMRVAVADVGTNSSHLLIAEALPGDAGGFRVIDTLKDRTRLGECLDTRG
ELTPEGEERLASALTRFRELAASAGAGDVRVYATSALREAPNGAEVAERV
RQRTGLYPAVISGVREGELTYLGVREAVELGPDNVLLDLGGGSLEFVRGA
EERAADVLSLPLGAIRMTRAFPEGDGKNAGRDVADAVARQVRELLRPHAG
RFAARPGTQFFLSSGTAEAAADAIAQRRGGRPAEAAGGVNGERFTLTELA
DLLAHVARLRPAQRARVPGLERRGDTILAALSVLHAALDALGAREVTVSE
GALREGMLIEELAQVQTFSLALSTRQRSVLATAGRFGVNLSHAGQVAELS
RELFDRLLAAGETFPPPARSLLTAAAVLHEAGQIVRGFGPQDIELIAQIA
RYHRKSLPKPSHPDYVALAPADRALVARLAGILRVADGLDRAHTGLARVD
DLRRQGQGWQLRVSGVTPLDLAGVGEKGDLWAREFGPLSVQN
Ligand information
Ligand IDUG3
InChIInChI=1S/H7O16P5/c1-17(2,3)13-19(7,8)15-21(11,12)16-20(9,10)14-18(4,5)6/h(H,7,8)(H,9,10)(H,11,12)(H2,1,2,3)(H2,4,5,6)
InChIKeyQTPILKSJIOLICA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
CACTVS 3.385O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O
FormulaH7 O16 P5
Namebis[oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate
ChEMBL
DrugBank
ZINC
PDB chain8jgq Chain A Residue 601 [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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PDB8jgq Structural Evolution of Bacterial Polyphosphate Degradation Enzyme for Phosphorus Cycling.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G9 T10 N11 S12 H14 K35 R37 T82 E114 G138 G139 G140 S141 S212 G213 R271
Binding residue
(residue number reindexed from 1)		G11 T12 N13 S14 H16 K37 R39 T84 E116 G140 G141 G142 S143 S214 G215 R273
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016462 pyrophosphatase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:8jgq, PDBe:8jgq, PDBj:8jgq
PDBsum8jgq
PubMed38682481
UniProtQ9RYW9

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