Structure of PDB 1rz5 Chain A Binding Site BS02

Receptor Information
>1rz5 Chain A (length=309) Species: 2743 (Marinobacter nauticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNLMERANSMFEPIPKYPPVIDGNELTQAKVELGKMEFFEPRLSSSHLIS
CNTCHNVGLGGDDELPTSIGHGWQKGPRNSPTVFNAVFNAAQFWDGRAKG
PVQAGVEMSSTPDRVVATLKSMPEYIERFEDAFPGQENPVTFDNMAVAIE
AYEATLITPEAPFDKYLRGDTSALNESEKEGLALFMDRGCTACHSGVNLG
GQNYYPFGLVAKKGRFSVTETASDEYVFRASPLRNIELTAPYFHSGAVWS
LEEAVAVMGTAQLGTELNNDEVKSIVAFLKTLTGNVPEVTYPVLPPSTAN
TPKPVDMIP
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 chain1rz5 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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PDB1rz5 Structural basis for the mechanism of Ca(2+) activation of the di-heme cytochrome c peroxidase from Pseudomonas nautica 617.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		C51 C54 H55 I69 R78 S80 P81 A86 N89 F93 W94 P108 G112 E160 R246
Binding residue
(residue number reindexed from 1)		C51 C54 H55 I69 R78 S80 P81 A86 N89 F93 W94 P101 G105 E153 R229
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E114
Catalytic site (residue number reindexed from 1) E107
Enzyme Commision number 1.11.1.5: cytochrome-c peroxidase.
Gene Ontology
Molecular Function
GO:0004130 cytochrome-c 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:1rz5, PDBe:1rz5, PDBj:1rz5
PDBsum1rz5
PubMed15274917
UniProtP83787

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