Structure of PDB 2o5m Chain X Binding Site BS02

Receptor Information
>2o5m Chain X (length=152) Species: 9796 (Equus caballus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLSDGEWQQVLNVWGKVEADIAGHGQEVLIRLFTGHPETLEKFDKFKHLK
TEAEMKASEDLKKHGTVVLTALGGILKKKGHHEAELKPLAQSHATKHKIP
IKYLEFISDAIIHVLHSKHPGDFGADAQGAMTKALELFRNDIAAKYKELG
FQ
Ligand information
Ligand IDMNR
InChIInChI=1S/C34H34N4O4.Mn/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;+7/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyUAPHVASSHGRKEN-RGGAHWMASA-L
SMILES
SoftwareSMILES
CACTVS 3.370CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C(C=C)C8=[N+]7[Mn+3]46[N]2C1=C8)C)c(C=C)c5C)C(=C3CCC(O)=O)C
OpenEye OEToolkits 1.7.2Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mn@+3]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C)C
OpenEye OEToolkits 1.7.2Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mn+3]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C)C
CACTVS 3.370CC1=C(CCC(O)=O)C2=CC3=[N@@+]4C(=Cc5n6c(C=C7C(=C(C=C)C8=[N@@+]7[Mn+3]46[N@@]2C1=C8)C)c(C=C)c5C)C(=C3CCC(O)=O)C
ACDLabs 12.01O=C(O)CCC5=C(c4cc3C(/C=C)=C(C2=Cc8c(c(c7cc1C(=C(C6=[n+]1[Mn+3]([n+]23)(n4C5=C6)n78)CCC(=O)O)C)C)/C=C)C)C
FormulaC34 H32 Mn N4 O4
NamePROTOPORPHYRIN IX CONTAINING MN
ChEMBL
DrugBank
ZINC
PDB chain2o5m Chain X Residue 154 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2o5m Crystal structures of manganese- and cobalt-substituted myoglobin in complex with NO and nitrite reveal unusual ligand conformations.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		F43 K45 H64 V68 L89 S92 H93 H97 I99 Y103 L104 F138
Binding residue
(residue number reindexed from 1)		F43 K45 H64 V68 L89 S92 H93 H97 I99 Y103 L104 F138
Annotation score3
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2o5m, PDBe:2o5m, PDBj:2o5m
PDBsum2o5m
PubMed17905436
UniProtP68082|MYG_HORSE Myoglobin (Gene Name=MB)

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