Structure of PDB 2cj1 Chain A Binding Site BS02

Receptor Information
>2cj1 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]
EEPGSGIGYPYDNNTLPYVAPGPTDSRAPCPALNALANHGYIPHDGRAIS
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 chain2cj1 Chain A Residue 1300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2cj1 Crystal Structures of Chloroperoxidase with its Bound Substrates and Complexed with Formate, Acetate, and Nitrate.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		P28 C29 P30 A31 L32 F57 I63 A71 F103 E104 H105 S108 F109 S110 E183 F186 I187
Binding residue
(residue number reindexed from 1)		P29 C30 P31 A32 L33 F58 I64 A72 F104 E105 H106 S109 F110 S111 E184 F187 I188
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:2cj1, PDBe:2cj1, PDBj:2cj1
PDBsum2cj1
PubMed16790441
UniProtP04963|PRXC_LEPFU Chloroperoxidase (Gene Name=CPO)

[Back to BioLiP]