Structure of PDB 4wu3 Chain A Binding Site BS02

Receptor Information
>4wu3 Chain A (length=590) Species: 52226 (Mitsuokella multacida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAVVKNPPKLALKIDRADVNQLPRNFRMGSDKYVGVTKTGIMPTRKGMDT
MNVSASSCFSEKELEAILKKVPVKPSQFYDVDLRGESHGYLNGTAVSWFA
NHDWGNDGRTEDIIIPLEKEQLASLKGSTVKSIYRFDDKKNVILSPVYVN
YNKVRTEEEMVKQHGANYFRLTLQDHFRPDDPDVDKFLEFYKSLPKDAWL
HYHSYAGMGRTTIFMVMHDILKNAKDVSFDDIIQRQKLIGIVDLSEIPDK
KKNYGRKAYIERYQFVQHFYDYVKENPDLKTPYSVWAKKNKVNSWEPDYN
GYIWRLDTKDRNQLPRNFRTMNSAFRTDVNVKKTGKGFTPTPTRKGLDTL
YMSGSAEFSNGELQAMLPVLKQQAKGPIYIMDLRQETHGVFNGNAVSWYG
LRDWGNLGKNKAEVLKDENSRLNAARGKSLIVAELDKDKMPIDPKPVKIE
SVMTEQQLVEKNGLHYYRIAATDHIWPSAANIDEFINFTRTMPANAWLHF
HSQAGAGRTTAYMAMYDMMKNPDVSLGDILSRQYLLGGNYVAYEIAKPKP
DQWKADYYHQKAHMIEKFYQYVQENHADGFKTSWSQWLAA
Ligand information
Ligand ID4IP
InChIInChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6-/m0/s1
InChIKeyCIPFCGZLFXVXBG-CNWJWELYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OC1C(O)C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O
OpenEye OEToolkits 1.7.6[C@H]1([C@H](C([C@H]([C@H](C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
CACTVS 3.385O[CH]1[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
OpenEye OEToolkits 1.7.6C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O
CACTVS 3.385O[C@H]1[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
FormulaC6 H16 O18 P4
NameINOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE
ChEMBLCHEMBL23552
DrugBankDB01863
ZINCZINC000012494830
PDB chain4wu3 Chain A Residue 702 [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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PDB4wu3 Structural analysis of a multifunctional, tandemly repeated inositol polyphosphatase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R351 D449 K485 D519 H520 S548 Q549 A550 A552 G553 R554 K600 Y604
Binding residue
(residue number reindexed from 1)		R305 D403 K439 D473 H474 S502 Q503 A504 A506 G507 R508 K554 Y558
Annotation score4
Enzymatic activity
Enzyme Commision number 3.1.3.8: 3-phytase.
Gene Ontology
Molecular Function
GO:0004725 protein tyrosine phosphatase activity
GO:0016158 3-phytase activity
GO:0016787 hydrolase activity
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4wu3, PDBe:4wu3, PDBj:4wu3
PDBsum4wu3
PubMed
UniProtA3QMF6

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