Structure of PDB 4mec Chain C Binding Site BS02

Receptor Information
>4mec Chain C (length=213) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QDLSEALKEATKEVHIRAENSEFMRNFQKGQVSREGFKLVMASLYHIYTA
LEEEIERNKQNPVYAPLYFPEELHRRAALEQDMAFWYGPHWQEAIPYTPA
TQHYVKRLHEVGGTHPELLVAHAYTRYLGDLSGGQVLKKIAQKAMALPSS
GEGLAFFTFPSIDNPTKFKQLYRARMNTLEMTPEVKHRVTEEAKTAFLLN
IELFEELQALLTE
Ligand information
Ligand IDZNH
InChIInChI=1S/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyFUTVBRXUIKZACV-RGGAHWMASA-L
SMILES
SoftwareSMILES
CACTVS 3.385CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Zn][N@@]5C(=CC6=NC(=Cc4c(C)c3C=C)C(=C6C)C=C)C(=C(CCC(O)=O)C5=C2)C
CACTVS 3.385CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Zn][N]5C(=CC6=NC(=Cc4c(C)c3C=C)C(=C6C)C=C)C(=C(CCC(O)=O)C5=C2)C
OpenEye OEToolkits 2.0.7Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Zn]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C
FormulaC34 H32 N4 O4 Zn
NamePROTOPORPHYRIN IX CONTAINING ZN
ChEMBL
DrugBankDB03934
ZINC
PDB chain4mec Chain C Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mec Distal regulation of heme binding of heme oxygenase-1 mediated by conformational fluctuations
Resolution3.2 Å
Binding residue
(original residue number in PDB)		H25 Q38 G139 F207
Binding residue
(residue number reindexed from 1)		H15 Q28 G129 F197
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N30 Y58 T135 R136 G139 D140 G144
Catalytic site (residue number reindexed from 1) N20 Y48 T125 R126 G129 D130 G134
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:4mec, PDBe:4mec, PDBj:4mec
PDBsum4mec
PubMed25496210
UniProtP06762|HMOX1_RAT Heme oxygenase 1 (Gene Name=Hmox1)

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