Structure of PDB 2q32 Chain A Binding Site BS01

Receptor Information
>2q32 Chain A (length=213) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RMADLSELLKEGTKEAHDRAENTQFVKDFLKGNIKKELFKLATTALYFTY
SALEEEMERNKDHPAFAPLYFPMELHRKEALTKDMEYFFGENWEEQVQAP
KAAQKYVERIHYIGQNEPELLVAHAYTRYMGDLSGGQVLKKVAQRALKLP
STGEGTQFYLFENVDNAQQFKQLYRARMNALDLNMKTKERIVEEANKAFE
YNMQIFNELDQAG
Ligand information
Ligand IDOXN
InChIInChI=1S/C34H62O11/c1-33(2,3)30-34(4,5)31-6-8-32(9-7-31)45-29-28-44-27-26-43-25-24-42-23-22-41-21-20-40-19-18-39-17-16-38-15-14-37-13-12-36-11-10-35/h6-9,35H,10-30H2,1-5H3
InChIKeyIVKNZCBNXPYYKL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(c1ccc(cc1)C(C)(C)CC(C)(C)C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
OpenEye OEToolkits 1.5.0CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
CACTVS 3.341CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1
FormulaC34 H62 O11
NameOXTOXYNOL-10;
ALPHA-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENYL]-OMEGA-HYDROXYPOLY(OXY-1,2-ETHANEDIYL);
TRITON X-100
ChEMBLCHEMBL1235043
DrugBank
ZINCZINC000058633062
PDB chain2q32 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2q32 Comparison of Apo- and Heme-bound Crystal Structures of a Truncated Human Heme Oxygenase-2.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		A48 E49 V54 F57 L74 Y134 T155 R156 L167 Y187 F227 N230 F234
Binding residue
(residue number reindexed from 1)		A20 E21 V26 F29 L46 Y106 T127 R128 L139 Y159 F199 N202 F206
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N50 Y78 T155 R156 G159 D160 G164
Catalytic site (residue number reindexed from 1) N22 Y50 T127 R128 G131 D132 G136
Enzyme Commision number 1.14.14.18: heme oxygenase (biliverdin-producing).
Gene Ontology
Molecular Function
GO:0004392 heme oxygenase (decyclizing) activity
Biological Process
GO:0006788 heme oxidation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2q32, PDBe:2q32, PDBj:2q32
PDBsum2q32
PubMed17965015
UniProtP30519|HMOX2_HUMAN Heme oxygenase 2 (Gene Name=HMOX2)

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