Structure of PDB 1qn1 Chain A Binding Site BS01
Receptor Information
>1qn1 Chain A (length=112) Species:
879
(Megalodesulfovibrio gigas) [
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VDVPADGAKIDFIAGGEKNLTVVFNHSTHKDVKCDDCHHQPGDKQYAGCT
TDGCHNILDKADKSVNSWYKVVHDAKGGAKPTCISCHKDKAGDDKELKKK
LTGCKGSACHPS
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
1qn1 Chain A Residue 113 [
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Receptor-Ligand Complex Structure
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PDB
1qn1
Structural Basis for the Network of Functional Cooperativities in Cytochromes C3 from Desulfovibrio Gigas: Solution Structures of the Oxidised and Reduced States
Resolution
N/A
Binding residue
(original residue number in PDB)
V3 P4 F24 H26 H29 C34 C37 H38
Binding residue
(residue number reindexed from 1)
V3 P4 F24 H26 H29 C34 C37 H38
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
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Molecular Function
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Biological Process
External links
PDB
RCSB:1qn1
,
PDBe:1qn1
,
PDBj:1qn1
PDBsum
1qn1
PubMed
10756105
UniProt
P00133
|CYC3_MEGG1 Cytochrome c3
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