Structure of PDB 1a2i Chain A Binding Site BS04
Receptor Information
>1a2i Chain A (length=107) Species:
882
(Nitratidesulfovibrio vulgaris str. Hildenborough) [
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APKAPADGLKMEATKQPVVFNHSTHKSVKCGDCHHPVNGKEDYRKCGTAG
CHDSMDKKDKSAKGYYHVMHDKNTKFKSCVGCHVEVAGADAAKKKDLTGC
KKSKCHE
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
1a2i Chain A Residue 111 [
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Receptor-Ligand Complex Structure
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PDB
1a2i
Solution structure of Desulfovibrio vulgaris (Hildenborough) ferrocytochrome c3: structural basis for functional cooperativity.
Resolution
N/A
Binding residue
(original residue number in PDB)
M11 A13 T14 Q16 V18 Y65 Y66 H70 V80 H83 L97 T98 G99 C100 C105 H106
Binding residue
(residue number reindexed from 1)
M11 A13 T14 Q16 V18 Y65 Y66 H70 V80 H83 L97 T98 G99 C100 C105 H106
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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Molecular Function
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Cellular Component
External links
PDB
RCSB:1a2i
,
PDBe:1a2i
,
PDBj:1a2i
PDBsum
1a2i
PubMed
9710542
UniProt
P00131
|CYC3_NITV2 Cytochrome c3 (Gene Name=DVU_3171)
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