Structure of PDB 8j2w Chain B Binding Site BS02

Receptor Information

>8j2w Chain B (length=329) Species: 103733 (Saccharothrix syringae)

DILAAGREELMAALAEGDEHAAVDLAMRLLDGGVPADVVLLELVADAQVE
IGVLWQANRWSVAQEHAATAISERVIAAVGDRAAAAPTRGHVVVACLDGE
WHALPARIVAEVLRGRGWRVTFLGASVPAAHLVPYLEEHGPDAVALSCTL
PRGLPRADQVVAACRATGTPVLVGGLGFGPDGRWARVLGAGTWAPTARAA
ADLLDRPERPADPEYAALRARRAELVDAGLAALHEWFPPLRDYDARRLDA
TLDDLGDIVDHLAASVYVDDPELFGEFVTWTAEVLAARGVSPASVEVALE
AIARVLDDHPRTRHHLDHGRRALAAHLEH

Ligand information

• Ligand ID: BLA
• InChI: InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,29-15-
• InChIKey: GWZYPXHJIZCRAJ-SRVCBVSDSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: Cc1c(c([nH]c1\C=C/2\C(=C(C(=O)N2)C=C)C)\C=C/3\C(=C(C(=N3)\C=C/4\C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O
  OpenEye OEToolkits 1.5.0: Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)C=C)C)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O
  CACTVS 3.341: Cc1c([nH]c(C=C2N=C(C=C3NC(=O)C(=C3C=C)C)C(=C2CCC(O)=O)C)c1CCC(O)=O)C=C4NC(=O)C(=C4C)C=C
  CACTVS 3.341: Cc1c([nH]c(\C=C2/N=C(\C=C3/NC(=O)C(=C3C=C)C)C(=C2CCC(O)=O)C)c1CCC(O)=O)\C=C4/NC(=O)C(=C4C)C=C
• Formula: C33 H34 N4 O6
• Name: BILIVERDINE IX ALPHA
• ZINC: ZINC000103534374
• PDB chain: 8j2w Chain B Residue 405

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8j2w Photocobilins integrate B12 and bilin photochemistry for enzyme control.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): W61 Y259 R262 R263 A266 D270 D273 W296 V300 L301 R304 S310
• Binding residue (residue number reindexed from 1): W55 Y243 R246 R247 A250 D254 D257 W280 V284 L285 R288 S294
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0031419 cobalamin binding
• GO:0046872 metal ion binding

External links

• PDB: RCSB:8j2w, PDBe:8j2w, PDBj:8j2w
• PDBsum: 8j2w
• PubMed: 38548733
• UniProt: A0A5Q0H231