Structure of PDB 8tfa Chain A Binding Site BS01

Receptor Information
>8tfa Chain A (length=135) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTRTYDGDGYKKRAACLCFRSESEEEVLLVSSSRHPDRWIVPGGGMEPEE
EPSVAAVREVCEEAGVKGTLGRLVGIFENQERKHRTYVYVLIVTEVLEDW
EDSVNIGRKREWFKIEDAIKVLQYHKPVQASYFET
Ligand information
Ligand IDU6J
InChIInChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(27-33(14,15)16)6(29-36(23,24)30-35(20,21)22)5(28-34(17,18)19)3(1)26-32(11,12)13/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+
InChIKeyFFZGWHDHUIRNPY-KXXVROSKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
OpenEye OEToolkits 2.0.7C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
CACTVS 3.385O[C@@H]1[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(=O)O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O
ACDLabs 12.01C1(OP(O)(=O)O)C(OP(O)(OP(O)(O)=O)=O)C(C(C(O)C1OP(O)(O)=O)OP(O)(O)=O)OP(=O)(O)O
OpenEye OEToolkits 2.0.7[C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
FormulaC6 H18 O24 P6
Name(1r,2R,3S,4r,5R,6S)-4-hydroxy-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
ChEMBL
DrugBank
ZINCZINC000087528195
PDB chain8tfa Chain A Residue 401 [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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PDB8tfa Biochemical and Structural Characterization of a Giant Virus Inositol Pyrophosphate Kinase
Resolution1.4 Å
Binding residue
(original residue number in PDB)		R10 K18 R20 S39 S40 R41 I47 G50 G51 G52 E66 E70 R89 R115 K133
Binding residue
(residue number reindexed from 1)		R3 K11 R13 S32 S33 R34 I40 G43 G44 G45 E59 E63 R82 R108 K126
Annotation score4
Enzymatic activity
Enzyme Commision number 3.6.1.10: endopolyphosphatase.
3.6.1.52: diphosphoinositol-polyphosphate diphosphatase.
3.6.1.59: 5'-(N(7)-methyl 5'-triphosphoguanosine)-[mRNA] diphosphatase.
3.6.1.61: diadenosine hexaphosphate hydrolase (ATP-forming).
3.6.1.62: 5'-(N(7)-methylguanosine 5'-triphospho)-[mRNA] hydrolase.
Gene Ontology
Molecular Function
GO:0016462 pyrophosphatase activity
GO:0016787 hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:8tfa, PDBe:8tfa, PDBj:8tfa
PDBsum8tfa
PubMed38216735
UniProtO95989|NUDT3_HUMAN Diphosphoinositol polyphosphate phosphohydrolase 1 (Gene Name=NUDT3)

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