Structure of PDB 8kfj Chain B Binding Site BS01

Receptor Information

>8kfj Chain B (length=160) Species: 9755 (Physeter catodon)

NLYFQGKVLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKF
DRLKHLKTEAEMKASEDLKKAGVTVLTALGAILKKKGHHEAELKPLAQSH
ATKHKIPIKYLEFISEAIIHVLHSRHPGNFGADAQGAMNKALELFRKDIA
AKYKELGYQG

Ligand information

• Ligand ID: HNN
• InChI: InChI=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-;
• InChIKey: YIZMGGNKFAWJJG-BWTHIWHLSA-L
• SMILES:
  ACDLabs 12.01: O=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 3.385: CCc1c(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 1.7.6: CCc1c(c2c3[n+]4c(ccc5c(c(c6n5[Mn]47n2c1ccc8[n+]7c6C(=C8C)CCC(=O)O)CCC(=O)O)C)C(=C3C)CC)C
  CACTVS 3.385: CCc1c(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 1.7.6: CCc1c(c2c3[n+]4c(ccc5c(c(c6n5[Mn@@]47n2c1ccc8[n+]7c6C(=C8C)CCC(=O)O)CCC(=O)O)C)C(=C3C)CC)C
• Formula: C34 H36 Mn N4 O4
• Name: PORPHYCENE CONTAINING MN
• PDB chain: 8kfj Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8kfj Rational Design of an Artificial Ethylbenzene Hydroxylase Using Molecular Dynamics Simulation to Enhance the Enantioselectivity
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): F43 R45 T67 V68 L89 H93 K96 H97 I99
• Binding residue (residue number reindexed from 1): F50 R52 T74 V75 L96 H100 K103 H104 I106
• Annotation score: 1

External links

• PDB: RCSB:8kfj, PDBe:8kfj, PDBj:8kfj
• PDBsum: 8kfj
• UniProt: P02185|MYG_PHYMC Myoglobin (Gene Name=MB)