Structure of PDB 1h6h Chain A Binding Site BS01

Receptor Information
>1h6h Chain A (length=143) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVAQQLRAESDFEQLPDDVAISANIADIEEKRGFTSHFVFVIEVKTKGGS
KYLIYRRYRQFHALQSKLEERFGPDSKSSALACTLPTLPAKVYVGVKQEI
AEMRIPALNAYMKSLLSLPVWVLMDEDVRIFFYQSPYDSEQVP
Ligand information
Ligand IDPIB
InChIInChI=1S/C17H32O16P2/c1-3-5-10(18)29-7-9(31-11(19)6-4-2)8-30-35(27,28)33-17-14(22)12(20)13(21)16(15(17)23)32-34(24,25)26/h9,12-17,20-23H,3-8H2,1-2H3,(H,27,28)(H2,24,25,26)/t9-,12-,13-,14+,15+,16+,17-/m0/s1
InChIKeyNKJZZWLREOAJGO-HODIZBBFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCC
OpenEye OEToolkits 1.5.0CCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)O)O)OC(=O)CCC
OpenEye OEToolkits 1.5.0CCCC(=O)OC[C@@H](CO[P@](=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCC
CACTVS 3.341CCCC(=O)OC[C@@H](CO[P@@](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCC
ACDLabs 10.04O=C(OCC(OC(=O)CCC)COP(=O)(OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1O)O)CCC
FormulaC17 H32 O16 P2
Name2-(BUTANOYLOXY)-1-{[(HYDROXY{[2,3,4,6-TETRAHYDROXY-5-(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]METHYL}ETHYL BUTANOATE;
D-MYO-PHOSPHATIDYLINOSITOL 3-PHOSPHATED (+)-SN-1,2-DI-O-BUTANOYLGLYCERYL,3-O-PHOSPHO
ChEMBL
DrugBank
ZINCZINC000015569120
PDB chain1h6h Chain A Residue 150 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1h6h The Crystal Structure of the Px Domain from P40Phox Bound to Phosphatidylinositol 3-Phosphate
Resolution1.7 Å
Binding residue
(original residue number in PDB)		R58 Y59 R60 K92 V93 Y94 R105
Binding residue
(residue number reindexed from 1)		R57 Y58 R59 K91 V92 Y93 R104
Annotation score1
Binding affinityMOAD: Kd=5uM
PDBbind-CN: -logKd/Ki=5.30,Kd=5.0uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016176 superoxide-generating NADPH oxidase activator activity
GO:0035091 phosphatidylinositol binding
Biological Process
GO:0006909 phagocytosis
GO:0045730 respiratory burst
Cellular Component
GO:0043020 NADPH oxidase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1h6h, PDBe:1h6h, PDBj:1h6h
PDBsum1h6h
PubMed11684018
UniProtQ15080|NCF4_HUMAN Neutrophil cytosol factor 4 (Gene Name=NCF4)

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