Structure of PDB 2j7a Chain C Binding Site BS02
Receptor Information
>2j7a Chain C (length=145) Species:
882
(Nitratidesulfovibrio vulgaris str. Hildenborough) [
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KLVLGGATLGVVALATVAFGMKYTDQRPFCTSCHIMNPVGVTHKLSGHAN
ISCNDCHAPHNLLAKLPFKAIAGARDVYMNTLGHPGDLILAGMETKEVVN
ANCKACHTMTNVEVASMEAKKYCTDCHRNVQHMRMKPISTREVAD
Ligand information
Ligand ID
HEC
InChI
InChI=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-;
InChIKey
HXQIYSLZKNYNMH-LJNAALQVSA-N
SMILES
Software
SMILES
ACDLabs 10.04
O=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 1.5.0
CC=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 3.341
C\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 3.341
CC=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
Formula
C34 H34 Fe N4 O4
Name
HEME C
ChEMBL
DrugBank
ZINC
PDB chain
2j7a Chain C Residue 1002 [
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Receptor-Ligand Complex Structure
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PDB
2j7a
X-Ray Structure of the Membrane-Bound Cytochrome C Quinol Dehydrogenase Nrfh Reveals Novel Haem Coordination.
Resolution
2.3 Å
Binding residue
(original residue number in PDB)
M49 V52 H56 H61 I64 C66 C69 H70 K109 V112 Q144 H145
Binding residue
(residue number reindexed from 1)
M36 V39 H43 H48 I51 C53 C56 H57 K96 V99 Q131 H132
Annotation score
4
Enzymatic activity
Enzyme Commision number
?
Gene Ontology
Molecular Function
GO:0009055
electron transfer activity
GO:0020037
heme binding
GO:0046872
metal ion binding
Biological Process
GO:0009061
anaerobic respiration
GO:0019333
denitrification pathway
Cellular Component
GO:0005886
plasma membrane
GO:0016020
membrane
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:2j7a
,
PDBe:2j7a
,
PDBj:2j7a
PDBsum
2j7a
PubMed
17139260
UniProt
Q72EF4
|NRFH_NITV2 Cytochrome c nitrite reductase subunit NrfH (Gene Name=DVU_0624)
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