Structure of PDB 1twr Chain B Binding Site BS01

Receptor Information
>1twr Chain B (length=214) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQDLSEALKEATKEVHTQAENAEFMRNFQKGQVTRDGFKLVMASLYHIYV
ALEEEIERNKESPVFAPVYFPEELHRKAALEQDLAFWYGPRWQEVIPYTP
AMQRYVKRLHEVGRTEPELLVAHAYTRYLGDLSGGQVLKKIAQKALDLPS
SGEGLAFFTFPNIASATKFKQLYRSRMNSLEMTPAVRQRVIEEAKTAFLL
NIQLFEELQELLTH
Ligand information
Ligand IDVER
InChIInChI=1S/C30H28N4O3.Fe/c1-7-20-18(6)29-34-27(20)14-24-17(5)22(9-10-28(35)36)26(32-24)12-19-11-15(3)23(31-19)13-25-16(4)21(8-2)30(33-25)37-29;/h7-8,11-14H,1-2,9-10H2,3-6H3,(H2-,31,32,33,34,35,36);/q;+2/p-1/b19-12-,23-13-,24-14-,25-13-,26-12-,27-14-;
InChIKeyTXPACERVXXBEPS-DWJCAOJKSA-M
SMILES
SoftwareSMILES
CACTVS 3.385CC1=CC2=NC1=Cc3n4[Fe][N]5C(=CC6=NC(=[O+]c4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C
CACTVS 3.385CC1=CC2=NC1=Cc3n4[Fe][N@]5C(=CC6=NC(=[O+]c4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C
OpenEye OEToolkits 2.0.7Cc1c2n3c(c1C=C)[O+]=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C(C7=C2)C)C=C8N6C(=C5)C(=C8CCC(=O)O)C)C=C)C
FormulaC30 H27 Fe N4 O3
NameIRON-OCTAETHYLPORPHYRIN;
VERDOHEME
ChEMBL
DrugBank
ZINC
PDB chain1twr Chain B Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1twr Crystal structures of ferrous and ferrous-NO forms of verdoheme in a complex with human heme oxygenase-1: catalytic implications for heme cleavage.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		K18 H25 E29 M34 Q38 Y134 T135 G139 F207 N210 F214
Binding residue
(residue number reindexed from 1)		K9 H16 E20 M25 Q29 Y125 T126 G130 F198 N201 F205
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) N21 Y49 T126 R127 G130 D131 G135
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:1twr, PDBe:1twr, PDBj:1twr
PDBsum1twr
PubMed15522396
UniProtP09601|HMOX1_HUMAN Heme oxygenase 1 (Gene Name=HMOX1)

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