Structure of PDB 1qn1 Chain A Binding Site BS01

Receptor Information
>1qn1 Chain A (length=112) Species: 879 (Megalodesulfovibrio gigas) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDVPADGAKIDFIAGGEKNLTVVFNHSTHKDVKCDDCHHQPGDKQYAGCT
TDGCHNILDKADKSVNSWYKVVHDAKGGAKPTCISCHKDKAGDDKELKKK
LTGCKGSACHPS
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 chain1qn1 Chain A Residue 113 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1qn1 Structural Basis for the Network of Functional Cooperativities in Cytochromes C3 from Desulfovibrio Gigas: Solution Structures of the Oxidised and Reduced States
ResolutionN/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 score4
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
PDBsum1qn1
PubMed10756105
UniProtP00133|CYC3_MEGG1 Cytochrome c3

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