Structure of PDB 1mny Chain A Binding Site BS01

Receptor Information

>1mny Chain A (length=94) Species: 10116 (Rattus norvegicus)

DKDVKYYTLEEIQKHKDSKSTWVILHHKVYDLTKFLEEHPGGEEVLREQA
GGDATENFEDVGHSTDARELSKTYIIGELHPDDRSKIAKPSETL

Ligand information

• Ligand ID: HDM
• InChI: InChI=1S/C36H36N4O4.Fe/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27;/h9-10,15-18H,1-2,11-14H2,3-8H3;/q-4;+4/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-;
• InChIKey: BKKVXUGDBLTOLY-YPFLCKFZSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: Cc1c2n3c(c1CCC(=O)OC)C=C4C(=C(C5=Cc6c(c(c7n6[Fe]3(N54)N8C(=C2)C(=C(C8=C7)C=C)C)C)C=C)C)CCC(=O)OC
  CACTVS 3.341: COC(=O)CCc1c(C)c2C=C3N4C(=Cc5n6c(C=C7N8C(=Cc1n2[Fe]468)C(=C7C)CCC(=O)OC)c(C=C)c5C)C(=C3C)C=C
  CACTVS 3.341: COC(=O)CCc1c(C)c2C=C3N4C(=Cc5n6c(C=C7N8C(=Cc1n2[Fe@@]468)C(=C7C)CCC(=O)OC)c(C=C)c5C)C(=C3C)C=C
  ACDLabs 10.04: O=C(OC)CCc4c(c2C=C8C(=C(\C=C)C7=Cc6c(c(c5C=C1C(=C(C=3N1[Fe](n2c4C=3)(n56)N78)CCC(=O)OC)C)\C=C)C)C)C
• Formula: C36 H36 Fe N4 O4
• Name: DIMETHYL PROPIONATE ESTER HEME
• DrugBank: DB04009
• PDB chain: 1mny Chain A Residue 95

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1mny Dimethyl propionate ester heme-containing cytochrome b5: structure and stability.
• Resolution: N/A
• Binding residue (original residue number in PDB): F35 H39 P40 V45 L46 N57 F58 H63
• Binding residue (residue number reindexed from 1): F35 H39 P40 V45 L46 N57 F58 H63
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H39 G62
• Catalytic site (residue number reindexed from 1): H39 G62

Gene Ontology

Molecular Function

• GO:0020037 heme binding

External links

• PDB: RCSB:1mny, PDBe:1mny, PDBj:1mny
• PDBsum: 1mny
• PubMed: 11472013
• UniProt: P00173|CYB5_RAT Cytochrome b5 (Gene Name=Cyb5a)