Structure of PDB 1s13 Chain A Binding Site BS01

Receptor Information
>1s13 Chain A (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 ID2FH
InChIInChI=1S/C40H38N4O4.Fe/c1-7-26-21(3)30-18-32-23(5)28(14-16-36(45)46)39(43-32)38(25-12-10-9-11-13-25)40-29(15-17-37(47)48)24(6)33(44-40)20-35-27(8-2)22(4)31(42-35)19-34(26)41-30;/h7-13,18-20H,1-2,14-17H2,3-6H3,(H4,41,42,43,44,45,46,47,48);/q;+4/p-2/b30-18-,31-19-,32-18-,33-20-,34-19-,35-20-,39-38-,40-38-;
InChIKeyRHCCVTLDOSIQDM-NULOGZTHSA-L
SMILES
SoftwareSMILES
CACTVS 3.341Cc1c(CCC(O)=O)c2n3c1C=C4C(=C(C)C5=[N+]4[Fe@@]36N7C(=CC8=[N+]6C(=C2c9ccccc9)C(=C8C)CCC(O)=O)C(=C(C=C)C7=C5)C)C=C
ACDLabs 10.04O=C(O)CCC=1C=8[N+]4=C(C=1C)C=C5C(=C(\C=C)C6=CC9=[N+]3C(=Cc2c(c(c(n2[Fe]34N56)C=8c7ccccc7)CCC(=O)O)C)C(\C=C)=C9C)C
CACTVS 3.341Cc1c(CCC(O)=O)c2n3c1C=C4C(=C(C)C5=[N+]4[Fe]36N7C(=CC8=[N+]6C(=C2c9ccccc9)C(=C8C)CCC(O)=O)C(=C(C=C)C7=C5)C)C=C
OpenEye OEToolkits 1.5.0Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe]47n2c(c1CCC(=O)O)c(c8[n+]7c(c6)C(=C8CCC(=O)O)C)c9ccccc9)C)C=C)C(=C3C=C)C
FormulaC40 H36 Fe N4 O4
Name2-PHENYLHEME
ChEMBL
DrugBankDB03906
ZINC
PDB chain1s13 Chain A Residue 300 [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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PDB1s13 Human heme oxygenase oxidation of 5- and 15-phenylhemes.
Resolution2.29 Å
Binding residue
(original residue number in PDB)		K18 H25 M34 Y134 T135 G139 L147 R183 F207 N210 F214
Binding residue
(residue number reindexed from 1)		K9 H16 M25 Y125 T126 G130 L138 R174 F198 N201 F205
Annotation score2
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:1s13, PDBe:1s13, PDBj:1s13
PDBsum1s13
PubMed15297453
UniProtP09601|HMOX1_HUMAN Heme oxygenase 1 (Gene Name=HMOX1)

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