Structure of PDB 8kfh Chain B Binding Site BS01

Receptor Information
>8kfh Chain B (length=160) Species: 9755 (Physeter catodon) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLYFQGKVLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKF
DRFKHLKTEAEMKASEDLKKHGVTVLTALGAILKKKGHHEAELKPLAQSH
ATKHKIPIKYLEFISEAIIHVLHSRHPGNFGADAQGAMNKALELFRKDIA
AKYKELGYQG
Ligand information
Ligand IDHNN
InChIInChI=1S/C34H38N4O4.Mn/c1-7-21-19(5)31-32-20(6)22(8-2)28(38-32)14-12-26-18(4)24(10-16-30(41)42)34(36-26)33-23(9-15-29(39)40)17(3)25(35-33)11-13-27(21)37-31;/h11-14H,7-10,15-16H2,1-6H3,(H4,35,36,37,38,39,40,41,42);/q;+4/p-2/b13-11-,14-12-,25-11-,26-12-,27-13-,28-14-,32-31-,34-33-;
InChIKeyYIZMGGNKFAWJJG-BWTHIWHLSA-L
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)CCC=7C1=C3C(=C(C=2C=Cc6c(c(c5C8=[N+]4C(=CC=C(N1[Mn]4([N+]=23)n56)C=7C)C(=C8C)CC)C)CC)C)CCC(=O)O
CACTVS 3.385CCc1c(C)c2n3c1C=CC4=[N@+]5C(=C6[N@]7C(=CC=C8C(=C(C)C2=[N@+]8[Mn@@]357)CC)C(=C6CCC(O)=O)C)C(=C4C)CCC(O)=O
OpenEye OEToolkits 1.7.6CCc1c(c2c3[n+]4c(ccc5c(c(c6n5[Mn]47n2c1ccc8[n+]7c6C(=C8C)CCC(=O)O)CCC(=O)O)C)C(=C3C)CC)C
CACTVS 3.385CCc1c(C)c2n3c1C=CC4=[N+]5C(=C6[N]7C(=CC=C8C(=C(C)C2=[N+]8[Mn]357)CC)C(=C6CCC(O)=O)C)C(=C4C)CCC(O)=O
OpenEye OEToolkits 1.7.6CCc1c(c2c3[n+]4c(ccc5c(c(c6n5[Mn@@]47n2c1ccc8[n+]7c6C(=C8C)CCC(=O)O)CCC(=O)O)C)C(=C3C)CC)C
FormulaC34 H36 Mn N4 O4
NamePORPHYCENE CONTAINING MN
ChEMBL
DrugBank
ZINC
PDB chain8kfh Chain B Residue 201 [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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PDB8kfh Rational Design of an Artificial Ethylbenzene Hydroxylase Using Molecular Dynamics Simulation to Enhance the Enantioselectivity
Resolution2.27 Å
Binding residue
(original residue number in PDB)		F43 T67 V68 L89 H93 H97 I99
Binding residue
(residue number reindexed from 1)		F50 T74 V75 L96 H100 H104 I106
Annotation score1
External links
PDB RCSB:8kfh, PDBe:8kfh, PDBj:8kfh
PDBsum8kfh
PubMed
UniProtP02185|MYG_PHYMC Myoglobin (Gene Name=MB)

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