Structure of PDB 3o5c Chain D Binding Site BS01

Receptor Information
>3o5c Chain D (length=307) Species: 70863 (Shewanella oneidensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPIEVITPAKITEPEKVELGKMLFFEPRLSKSGFISCNSCHNLSTGGVDA
LPTSIGHHWQEGPINSPTVLNADFMLAQFWDGRASNLKEQAAGPIANPKE
MGFTHELATETIASMPAYRARFAKVYGDEKVDIDRLTDAIAAFEKTLVTP
NSPFDQYLLGKQDAISGDAKAGYQLFKDKGCVSCHNGPAVGGTMFMKMGL
IKPFHTNNPAEGRKGVTGKDADKFVFKVPTLRNIELTYPYFHDGSVWTLE
EAVNTMADIQLGQKLTEKETKEMVAFLNSLTGEQPQISLPILPPSNKETP
RPVPFAT
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 chain3o5c Chain D Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3o5c Investigation of the Electron Transport Chain to and the Catalytic Activity of the Diheme Cytochrome c Peroxidase CcpA of Shewanella oneidensis.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		C60 C63 H64 S77 I87 S89 P90 Q101 F102 W103 R106 Q113 P117 E123 M124 E167 K250
Binding residue
(residue number reindexed from 1)		C37 C40 H41 S54 I64 S66 P67 Q78 F79 W80 R83 Q90 P94 E100 M101 E144 K227
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E123
Catalytic site (residue number reindexed from 1) E100
Enzyme Commision number 1.11.1.5: cytochrome-c peroxidase.
Gene Ontology
Molecular Function
GO:0004130 cytochrome-c peroxidase activity
GO:0004601 peroxidase activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3o5c, PDBe:3o5c, PDBj:3o5c
PDBsum3o5c
PubMed21742904
UniProtQ8EF24

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