Structure of PDB 6wo8 Chain A Binding Site BS01

Receptor Information
>6wo8 Chain A (length=134) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRTYDGDGYKKRAACLCFRSESEEEVLLVSSSRHPDRWIVPGGGMEPEEE
PSVAAVREVCEEAGVKGTLGRLVGIFENQERKHRTYVYVLIVTEVLEDWE
DSVNIGRKREWFKIEDAIKVLQYHKPVQASYFET
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 chain6wo8 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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PDB6wo8 New structural insights reveal an expanded reaction cycle for inositol pyrophosphate hydrolysis by human DIPP1.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		R10 K18 R20 S39 S40 R41 I47 G50 G51 E66 E70 R89 H91 R115 K133
Binding residue
(residue number reindexed from 1)		R2 K10 R12 S31 S32 R33 I39 G42 G43 E58 E62 R81 H83 R107 K125
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:6wo8, PDBe:6wo8, PDBj:6wo8
PDBsum6wo8
PubMed33475202
UniProtO95989|NUDT3_HUMAN Diphosphoinositol polyphosphate phosphohydrolase 1 (Gene Name=NUDT3)

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