Structure of PDB 1j0p Chain A Binding Site BS04
Receptor Information
>1j0p Chain A (length=108) Species:
881
(Nitratidesulfovibrio vulgaris) [
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AAPKAPADGLKMDKTKQPVVFNHSTHKAVKCGDCHHPVNGKEDLQKCATA
GCHDNMDKKDKSAKGYYHAMHDKGTKFKSCVGCHLETAGADAAKKKELTG
CKGSKCHS
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
1j0p Chain A Residue 1003 [
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Receptor-Ligand Complex Structure
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PDB
1j0p
Role of the aromatic ring of Tyr43 in tetraheme cytochrome c(3) from Desulfovibrio vulgaris Miyazaki F.
Resolution
0.91 Å
Binding residue
(original residue number in PDB)
F20 N21 T24 H25 V28 C79 C82 H83 K93 K104
Binding residue
(residue number reindexed from 1)
F21 N22 T25 H26 V29 C80 C83 H84 K94 K105
Annotation score
4
Enzymatic activity
Enzyme Commision number
?
Gene Ontology
Molecular Function
GO:0009055
electron transfer activity
GO:0020037
heme binding
View graph for
Molecular Function
External links
PDB
RCSB:1j0p
,
PDBe:1j0p
,
PDBj:1j0p
PDBsum
1j0p
PubMed
14581238
UniProt
P00132
|CYC3_NITV9 Cytochrome c3 (Gene Name=DvMF_2499)
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