Structure of PDB 8smr Chain M Binding Site BS02

Receptor Information

>8smr Chain M (length=204) Species: 287 (Pseudomonas aeruginosa)

PQLDHVDIDLTDKAAMQDGARTFANYCMGCHSAKFQRYERVATDLGIPAD
LMMEKLVFTGAKIGDHMDIGMKPADAKTWFGAAPPDLTLVARVRGTDWLY
SYLRSFYEDPKRPWGVNNVIFPNVGMPNVLAPLQGRQVIQLTVVPKTGEL
NEAQFDEKVKNLVTFLAYSANPNKLASERIGTYVLLYLAFFFVFAYLLKR
EYWK

Ligand information

• Ligand ID: HEC
• InChI: InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;
• InChIKey: HXQIYSLZKNYNMH-LJNAALQVSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C
  OpenEye OEToolkits 1.5.0: CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C
  CACTVS 3.341: C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
  CACTVS 3.341: CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
• Formula: C34 H34 Fe N4 O4
• Name: HEME C
• PDB chain: 8smr Chain M Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8smr Structure of the bc 1 - cbb 3 respiratory supercomplex from Pseudomonas aeruginosa.
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): Y50 C51 C54 H55 F104 A106 P108 P109 L111 V114 R118 Y126 L127 V148 G149 M150 V153 L154 L215
• Binding residue (residue number reindexed from 1): Y26 C27 C30 H31 F80 A82 P84 P85 L87 V90 R94 Y102 L103 V124 G125 M126 V129 L130 L162
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0009055 electron transfer activity
• GO:0020037 heme binding
• GO:0046872 metal ion binding

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:8smr, PDBe:8smr, PDBj:8smr
• PDBsum: 8smr
• PubMed: 37751552
• UniProt: Q9HVY6