Structure of PDB 1awp Chain A Binding Site BS01
Receptor Information
>1awp Chain A (length=86) Species:
10116
(Rattus norvegicus) [
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DPAVTYYRLEEVAKRNTAEETWMVIHGRVYDITRFLSEHPGGEELLLEQA
GADATESFEDLGHSPDAREMLKQYYIGDVHPNDLKP
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
1awp Chain A Residue 201 [
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Receptor-Ligand Complex Structure
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PDB
1awp
The reduction potential of cytochrome b5 is modulated by its exposed heme edge.
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
M23 F35 H39 P40 G41 L45 L46 F58 L61 H63 S64
Binding residue
(residue number reindexed from 1)
M23 F35 H39 P40 G41 L45 L46 F58 L61 H63 S64
Annotation score
4
Enzymatic activity
Catalytic site (original residue number in PDB)
H39 G62
Catalytic site (residue number reindexed from 1)
H39 G62
Enzyme Commision number
?
Gene Ontology
Molecular Function
GO:0020037
heme binding
View graph for
Molecular Function
External links
PDB
RCSB:1awp
,
PDBe:1awp
,
PDBj:1awp
PDBsum
1awp
PubMed
9484218
UniProt
P04166
|CYB5B_RAT Cytochrome b5 type B (Gene Name=Cyb5b)
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