Structure of PDB 3m3a Chain A Binding Site BS01
Receptor Information
>3m3a Chain A (length=153) Species:
9755
(Physeter catodon) [
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VLSEGEWQLVLHVWAKVEADVAGHGQDIHIRLFKSHPETLEKHDRFKHLK
TEAEMKASEDLKKHGVTELTALGAILKKKGHHEAELKPLAQSHATKHKIP
IKYLEFESEAIIHVLHSRHPGDFGADAQGAMNKALELFRKDIAAKYKELG
YQG
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
3m3a Chain A Residue 155 [
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Receptor-Ligand Complex Structure
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PDB
3m3a
Roles of glutamates and metal ions in a rationally designed nitric oxide reductase based on myoglobin.
Resolution
1.37 Å
Binding residue
(original residue number in PDB)
H43 R45 H64 E68 L72 L89 S92 H93 H97 I99 Y103 E107 F138
Binding residue
(residue number reindexed from 1)
H43 R45 H64 E68 L72 L89 S92 H93 H97 I99 Y103 E107 F138
Annotation score
4
Enzymatic activity
Enzyme Commision number
1.11.1.-
1.7.-.-
Gene Ontology
Molecular Function
GO:0004601
peroxidase activity
GO:0005344
oxygen carrier activity
GO:0016491
oxidoreductase activity
GO:0019825
oxygen binding
GO:0020037
heme binding
GO:0046872
metal ion binding
GO:0098809
nitrite reductase activity
Biological Process
GO:0015671
oxygen transport
GO:0019430
removal of superoxide radicals
Cellular Component
GO:0005737
cytoplasm
GO:0016528
sarcoplasm
GO:0070062
extracellular exosome
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:3m3a
,
PDBe:3m3a
,
PDBj:3m3a
PDBsum
3m3a
PubMed
20421510
UniProt
P02185
|MYG_PHYMC Myoglobin (Gene Name=MB)
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