Structure of PDB 1aqe Chain A Binding Site BS02
Receptor Information
>1aqe Chain A (length=110) Species:
52561
(Desulfomicrobium norvegicum) [
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TFEIPESVTMSPKQFEGYTPKKGDVTFNHASHMDIACQQCHHTVPDTYTI
ESCMTEGCHDNIKERTEISSVERTFHTTKDSEKSCVGCHRELKRQGPSDA
PLACNSCHVQ
Ligand information
Ligand ID
HEM
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,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKey
KABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385
CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01
C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
Formula
C34 H32 Fe N4 O4
Name
PROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBank
DB18267
ZINC
PDB chain
1aqe Chain A Residue 120 [
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Receptor-Ligand Complex Structure
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PDB
1aqe
Structural and kinetic studies of the Y73E mutant of octaheme cytochrome c3 (Mr = 26 000) from Desulfovibrio desulfuricans Norway.
Resolution
2.2 Å
Binding residue
(original residue number in PDB)
C41 H42 H43 T44 C54 C59 H60 I69 R74 T75 K84
Binding residue
(residue number reindexed from 1)
C40 H41 H42 T43 C53 C58 H59 I68 R73 T74 K83
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
Cellular Component
GO:0042597
periplasmic space
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Cellular Component
External links
PDB
RCSB:1aqe
,
PDBe:1aqe
,
PDBj:1aqe
PDBsum
1aqe
PubMed
9485359
UniProt
P38554
|CYC32_DESNO Cytochrome c3, 26 kDa
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