Structure of PDB 1eb7 Chain A Binding Site BS01

Receptor Information
>1eb7 Chain A (length=317) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DALHDQASALFKPIPEQVTELRGQPISEQQRELGKKLFFDPRLSRSHVLS
CNTCHNVGTGGADNVPTSVGHGWQKGPRNSPTVFNAVFNAAQFWDGRAKD
LGEQAKGPIQNSVEMHSTPQLVEQTLGSIPEYVDAFRKAFPKAGKPVSFD
NMALAIEAYEATLVTPDSPFDLYLKGDDKALDAQQKKGLKAFMDSGCSAC
HNGINLGGQAYFPFGLVKKPDADKGRFAVTKTQSDEYVFRAAPLRNVALT
APYFHSGQVWELKDAVAIMGNAQLGKQLAPDDVENIVAFLHSLSGKQPRV
EYPLLPASTETTPRPAE
Ligand information
Ligand IDHEC
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,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;
InChIKeyHXQIYSLZKNYNMH-LJNAALQVSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C
OpenEye OEToolkits 1.5.0CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C
CACTVS 3.341C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
CACTVS 3.341CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
FormulaC34 H34 Fe N4 O4
NameHEME C
ChEMBL
DrugBank
ZINC
PDB chain1eb7 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1eb7 Crystal Structure of the Di-Haemcytochrome C Peroxidase from Pseudomonas Aeruginosa
Resolution2.4 Å
Binding residue
(original residue number in PDB)		C51 C54 H55 V69 G70 H71 Q74 R78 S80 P81 A86 N89 Q92 F93 W94 P108 R246
Binding residue
(residue number reindexed from 1)		C51 C54 H55 V69 G70 H71 Q74 R78 S80 P81 A86 N89 Q92 F93 W94 P108 R240
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E114
Catalytic site (residue number reindexed from 1) E114
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:1eb7, PDBe:1eb7, PDBj:1eb7
PDBsum1eb7
PubMed8591033
UniProtP14532|CCPR_PSEAE Cytochrome c551 peroxidase (Gene Name=ccpA)

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