Structure of PDB 1t5p Chain B Binding Site BS01

Receptor Information
>1t5p Chain B (length=198) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQDLSEALKEATKEVHTTRDGFKLVMASLYHIYVALEEEIERNKESPVFA
PVYFPEELHRKAALEQDLAFWYGPRWQEVIPYTPAMQRYVKRLHEVGRTE
PELLVAHAYTRYLGDLSGGQVLKKIAQKALDLPSSGEGLAFFTFPNIASA
TKFKQLYRSRMNSLEMTPAVRQRVIEEAKTAFLLNIQLFEELQELLTH
Ligand information
Ligand ID1FH
InChIInChI=1S/C40H40N4O4.Fe/c1-7-26-24(6)39-38(25-12-10-9-11-13-25)40-27(8-2)21(3)32(43-40)18-30-22(4)28(14-16-36(45)46)34(41-30)20-35-29(15-17-37(47)48)23(5)31(42-35)19-33(26)44-39;/h7-13,18-20,24,26H,1-2,14-17H2,3-6H3,(H4,41,42,43,44,45,46,47,48);/q;+4/p-2
InChIKeyQYZKGXFDXHPSJI-UHFFFAOYSA-L
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H]1[C@H](C=C)C2=Cc3n4[Fe++][N@@]5C(=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6C)CCC(O)=O)C(=C(C=C)C5=C(c7ccccc7)C1=N2)C
CACTVS 3.385C[CH]1[CH](C=C)C2=Cc3n4[Fe++][N]5C(=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6C)CCC(O)=O)C(=C(C=C)C5=C(c7ccccc7)C1=N2)C
OpenEye OEToolkits 2.0.7Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe+2]36[N]7=C(C(C(C7=C2)C=C)C)C(=C8N6C(=C5)C(=C8C=C)C)c9ccccc9)C)CCC(=O)O
FormulaC40 H38 Fe N4 O4
Name12-PHENYLHEME
ChEMBL
DrugBank
ZINC
PDB chain1t5p Chain B 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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PDB1t5p Human heme oxygenase oxidation of 5- and 15-phenylhemes.
Resolution2.11 Å
Binding residue
(original residue number in PDB)		H25 Y134 T135 G139 S142 G143 L147 R183 F207 N210
Binding residue
(residue number reindexed from 1)		H16 Y109 T110 G114 S117 G118 L122 R158 F182 N185
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y58 T135 R136 G139 D140 G144
Catalytic site (residue number reindexed from 1) Y33 T110 R111 G114 D115 G119
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:1t5p, PDBe:1t5p, PDBj:1t5p
PDBsum1t5p
PubMed15297453
UniProtP09601|HMOX1_HUMAN Heme oxygenase 1 (Gene Name=HMOX1)

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