Structure of PDB 1rz6 Chain A Binding Site BS02

Receptor Information
>1rz6 Chain A (length=312) Species: 2743 (Marinobacter nauticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNLMERANSMFEPIPKYPPVIDGNELTQAKVELGKMEFFEPRLSSSHLIS
CNTCHNVGLGGDDELPTSIGHGWQKGPRNSPTVFNAVFNAAQFWDGRAAD
LAEQAKGPVQAGVEMSSTPDRVVATLKSMPEYIERFEDAFPGQENPVTFD
NMAVAIEAYEATLITPEAPFDKYLRGDTSALNESEKEGLALFMDRGCTAC
HSGVNLGGQNYYPFGLVAKKGRFSVTETASDEYVFRASPLRNIELTAPYF
HSGAVWSLEEAVAVMGTAQLGTELNNDEVKSIVAFLKTLTGNVPEVTYPV
LPPSTANTPKPV
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 chain1rz6 Chain A Residue 402 [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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PDB1rz6 Structural basis for the mechanism of Ca(2+) activation of the di-heme cytochrome c peroxidase from Pseudomonas nautica 617.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		C197 C200 H201 F214 G215 L216 R246 A247 S248 L250 Y259 F260 H261 M275
Binding residue
(residue number reindexed from 1)		C197 C200 H201 F214 G215 L216 R236 A237 S238 L240 Y249 F250 H251 M265
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: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:1rz6, PDBe:1rz6, PDBj:1rz6
PDBsum1rz6
PubMed15274917
UniProtP83787

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