Structure of PDB 6woh Chain A Binding Site BS01

Receptor Information
>6woh 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 ID4WZ
InChIInChI=1S/C8H24O28P8/c9-37(10,11)1-39(15,16)31-3-5(33-41(19,20)21)4(32-40(17,18)2-38(12,13)14)7(35-43(25,26)27)8(36-44(28,29)30)6(3)34-42(22,23)24/h3-8H,1-2H2,(H,15,16)(H,17,18)(H2,9,10,11)(H2,12,13,14)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t3-,4+,5-,6-,7-,8-/m0/s1
InChIKeyWDYISGXURTYYJP-ZDJZFTHGSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C1(C(C(C(C(C1OP(O)(O)=O)OP(O)(=O)O)OP(O)(O)=O)OP(CP(=O)(O)O)(O)=O)OP(O)(O)=O)OP(O)(=O)CP(O)(=O)O
CACTVS 3.385O[P](O)(=O)C[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(=O)C[P](O)(O)=O)[CH]1O[P](O)(O)=O
OpenEye OEToolkits 1.9.2C(P(=O)(O)O)P(=O)(O)O[C@@H]1[C@@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(=O)(CP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
OpenEye OEToolkits 1.9.2C(P(=O)(O)O)P(=O)(O)OC1C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(CP(=O)(O)O)O)OP(=O)(O)O
CACTVS 3.385O[P](O)(=O)C[P](O)(=O)O[C@H]1[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(=O)C[P](O)(O)=O)[C@@H]1O[P](O)(O)=O
FormulaC8 H24 O28 P8
Name{[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(hydroxyphosphoryl)methanediyl]}bis(phosphonic acid)
ChEMBL
DrugBank
ZINCZINC000263621172
PDB chain6woh 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6woh 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)		S39 S40 R41 H42 R45 R89 K133
Binding residue
(residue number reindexed from 1)		S31 S32 R33 H34 R37 R81 K125
Annotation score2
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:6woh, PDBe:6woh, PDBj:6woh
PDBsum6woh
PubMed33475202
UniProtO95989|NUDT3_HUMAN Diphosphoinositol polyphosphate phosphohydrolase 1 (Gene Name=NUDT3)

[Back to BioLiP]