Structure of PDB 8ess Chain A Binding Site BS01

Receptor Information
>8ess Chain A (length=154) Species: 9755 (Physeter catodon) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDRFKHL
KTEAEMKASEDLKKGGVTALTALGAILKKKGHHEAELKPLAQSHATKHKI
PIKYLEFISEAIIHVLHSRHPGNFGADAQGAMNKALELFRKDIAAKYKEL
GYQG
Ligand information
Ligand IDWRK
InChIInChI=1S/C43H42N4O5.Fe/c1-7-30-24(3)34-19-35-26(5)32(14-16-42(49)50)39(46-35)22-41-33(15-17-43(51)52)27(6)40(47(41)23-29(48)18-28-12-10-9-11-13-28)21-38-31(8-2)25(4)36(45-38)20-37(30)44-34;/h7-13,19-22H,1-2,14-18,23H2,3-6H3,(H3,44,45,46,49,50,51,52);/q;+2/p-1/b34-19-,35-19-,36-20-,37-20-,38-21-,39-22-,40-21-,41-22-;
InChIKeyISLBRLBQTVPQLF-SCENSBSMSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c2n3c(c1C=C)/C=C\4/C(=C(C(=[N+]4CC(=O)Cc5ccccc5)/C=C\6/C(=C(C7=CC8=[N]([Fe]3N76)C(=C2)C(=C8C)C=C)C)CCC(=O)O)CCC(=O)O)C
CACTVS 3.385CC1=C(CCC(O)=O)C2=CC3=[N+](CC(=O)Cc4ccccc4)C(=Cc5n6[Fe][N]2C1=CC7=NC(=Cc6c(C)c5C=C)C(=C7C)C=C)C(=C3CCC(O)=O)C
ACDLabs 12.01O=C(O)CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5C(C=C)=C(C)C=6C=C7C(C)=C(CCC(=O)O)C(=CC1=[N+]2CC(=O)Cc1ccccc1)N7[Fe](n43)N5=6
CACTVS 3.385CC1=C(CCC(O)=O)\C2=C\C3=[N+](CC(=O)Cc4ccccc4)C(=C\c5n6[Fe][N@@]2C1=CC7=NC(=Cc6c(C)c5C=C)C(=C7C)C=C)/C(=C3CCC(O)=O)C
OpenEye OEToolkits 2.0.7Cc1c2n3c(c1C=C)C=C4C(=C(C(=[N+]4CC(=O)Cc5ccccc5)C=C6C(=C(C7=CC8=[N]([Fe]3N76)C(=C2)C(=C8C)C=C)C)CCC(=O)O)CCC(=O)O)C
FormulaC43 H41 Fe N4 O5
Name[2,18-bis(2-carboxyethyl)-7,12-diethenyl-3,8,13,17-tetramethyl-21-(2-oxo-3-phenylpropyl)porphyrin-21-iumato(2-)-kappa~3~N~22~,N~23~,N~24~]iron(2+)
ChEMBL
DrugBank
ZINC
PDB chain8ess Chain A Residue 205 [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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PDB8ess Mechanistic Manifold in a Hemoprotein-Catalyzed Cyclopropanation Reaction with Diazoketone
Resolution1.4 Å
Binding residue
(original residue number in PDB)		L29 R45 T67 A68 L89 S92 H93 H97 I99 Y103 I107
Binding residue
(residue number reindexed from 1)		L30 R46 T68 A69 L90 S93 H94 H98 I100 Y104 I108
Annotation score2
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:8ess, PDBe:8ess, PDBj:8ess
PDBsum8ess
PubMed38042860
UniProtP02185|MYG_PHYMC Myoglobin (Gene Name=MB)

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