Structure of PDB 2cpo Chain A Binding Site BS08

Receptor Information
>2cpo Chain A (length=299) Species: 5474 (Leptoxyphium fumago) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QEPGSGIGYPYDNNTLPYVAPGPTDSRAPCPALNALANHGYIPHDGRAIS
RETLQNAFLNHMGIANSVIELALTNAFVVCEYVTGSDCGDSLVNLTLLAE
PHAFEHDHSFSRKDYKQGVANSNDFIDNRNFDAETFQTSLDVVAGKTHFD
YADMNEIRLQRESLSNELDFPGWFTESKPIQNVESGFIFALVSDFNLPDN
DENPLVRIDWWKYWFTNESFPYHLGWHPPSPAREIEFVTSASSAVLAASV
TSTPSSLPSGAIGPGAEAVPLSFASTMTPFLLATNAPYYAQDPTLGPND
Ligand information
Ligand IDHEM
InChIInChI=1S/C34H34N4O4.Fe/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-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain2cpo Chain A Residue 396 [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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PDB2cpo The crystal structure of chloroperoxidase: a heme peroxidase--cytochrome P450 functional hybrid.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		C29 P30 A31 F57 A71 F103 E104 H105 S108 F109 S110 E183 F186
Binding residue
(residue number reindexed from 1)		C30 P31 A32 F58 A72 F104 E105 H106 S109 F110 S111 E184 F187
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) C29 H105 D106 E183
Catalytic site (residue number reindexed from 1) C30 H106 D107 E184
Enzyme Commision number 1.11.1.10: chloride peroxidase.
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity

View graph for
Molecular Function
External links
PDB RCSB:2cpo, PDBe:2cpo, PDBj:2cpo
PDBsum2cpo
PubMed8747463
UniProtP04963|PRXC_LEPFU Chloroperoxidase (Gene Name=CPO)

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