Structure of PDB 7jrq Chain A Binding Site BS01

Receptor Information

>7jrq Chain A (length=127) Species: 562 (Escherichia coli)

HHENLYFQSSEKEELFEKLKQTADEAVQLFQRLREIFDKGDDDSFEQVLE
ELEEALQKHRQLADQGRKKGLLTSEAAKQGDQFVQLFQRFREAWDKGDKD
SLEQILEELEQVAQKAVELGLKILKTQ

Ligand information

• Ligand ID: SMU
• InChI: InChI=1S/C32H20N4.Mn/c1-3-7-21(8-4-1)31-27-15-11-23(33-27)19-25-13-17-29(35-25)32(22-9-5-2-6-10-22)30-18-14-26(36-30)20-24-12-16-28(31)34-24;/h1-20H;/q-2;+4/b23-19-,24-20-,25-19-,26-20-,31-27-,31-28-,32-29-,32-30-;
• InChIKey: DJKZAHBUCCSCPB-RIEOGESVSA-N
• SMILES:
  CACTVS 3.385: c1ccc(cc1)C2=C3C=CC4=[N+]3[Mn]56n7c(ccc27)C=C8C=CC(=[N+]58)C(=C9C=CC(=C4)[N]69)c%10ccccc%10
  CACTVS 3.385: c1ccc(cc1)C2=C3C=CC4=[N@+]3[Mn@@]56n7c(ccc27)C=C8C=CC(=[N@+]58)C(=C9C=CC(=C4)[N@@]69)c%10ccccc%10
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)c2c3ccc4n3[Mn]56n7c(ccc7c(c8[n+]5c(c4)C=C8)c9ccccc9)cc1[n+]6c2C=C1
  ACDLabs 12.01: c45ccc6C(c1ccccc1)=C7C=CC=8C=C2N9C(C=C2)=C(C3=[N+](C(C=C3)=C4)[Mn]9(n56)[N+]7=8)c%10ccccc%10
• Formula: C32 H20 Mn N4
• Name: [5,15-diphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]manganese
• PDB chain: 7jrq Chain A Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7jrq De Novo Design, Solution Characterization, and Crystallographic Structure of an Abiological Mn-Porphyrin-Binding Protein Capable of Stabilizing a Mn(V) Species.
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): L24 A28 A31 V32 L61 H64 A68 A81 G85 F88 A118 V122 G125 L129
• Binding residue (residue number reindexed from 1): L19 A23 A26 V27 L56 H59 A63 A76 G80 F83 A113 V117 G120 L124
• Annotation score: 1

External links

• PDB: RCSB:7jrq, PDBe:7jrq, PDBj:7jrq
• PDBsum: 7jrq
• PubMed: 33373215