Structure of PDB 1gyo Chain B Binding Site BS01
Receptor Information
>1gyo Chain B (length=106) Species:
879
(Megalodesulfovibrio gigas) [
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LDVPCKVVITAPEGEDPHPRFGKVEMSHAKHRNVSCVSCHHMFDGCGDFQ
KCADCHIDRDDRSYERGFYKAWHSESEISCRGCHKAMKAKNEQTGPIGCL
QGCHEA
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
1gyo Chain B Residue 111 [
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Receptor-Ligand Complex Structure
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PDB
1gyo
Structure of Dimeric Cytochrome C3 from Desulfovibrio Gigas at 1.2 A Resolution
Resolution
1.2 Å
Binding residue
(original residue number in PDB)
V3 V7 M26 H28 H31 V34 C36 C39 H40 F49 K51 C52
Binding residue
(residue number reindexed from 1)
V3 V7 M26 H28 H31 V34 C36 C39 H40 F49 K51 C52
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
View graph for
Molecular Function
External links
PDB
RCSB:1gyo
,
PDBe:1gyo
,
PDBj:1gyo
PDBsum
1gyo
PubMed
12657783
UniProt
Q9R638
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