Structure of PDB 9eni Chain C Binding Site BS01

Receptor Information

>9eni Chain C (length=532) Species: 76867 (Hebeloma cylindrosporum)

GERVGILGAGIGGLYSALILQSLDVPFEIIEASNRVGGRLFTHKFPNGGK
YDYYDVGAMRYPLPKSDDKGNYQPGVMQRVGQLFTYLGMHKQLIPYYFKS
NKSPGFQYFNGVRARIGEGSSFDAPALGINSSLIDIGVTKIVNDAVGPFA
QALFDDLQKHTTTGWDDMMKNDAYSTRSYFSFKYLPSPSFGLPSEHFSTR
VINWLETFDKSTGWYDRGLTETVLEAIAFGEVGDGEVDWRCIDGGSHVLP
DTIAAFLHKAFVMNASVTAIGLENPNKEDSPMVVVAGGQKRKYSHVISTL
PLPVLRTVDLKNSKLDIVQSNALRKLQYGPSIKIGILFKEPWWTTGQDKN
GEKFDLVGGQSYTDLPIRTVVYPSYGVNTNAPSNTLIASYCWTNDAERMG
SLIGTGAATYEEQLEHLVLSNLAAVHNTDYQYLKDRLVDVHSWDWNHNPL
TMGAFAFFGPGDFQDLYTSLNRPAANGKLHFAGEALSVRHAWVVGALDSA
WRAVYNYLYVTDPAKLPKFFELWGKNAEWFEQ

Ligand information

• Ligand ID: FDA
• InChI: InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
• InChIKey: YPZRHBJKEMOYQH-UYBVJOGSSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
  CACTVS 3.341: Cc1cc2NC3=C(NC(=O)NC3=O)N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
  CACTVS 3.341: Cc1cc2NC3=C(NC(=O)NC3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
  ACDLabs 10.04: O=C3C=2Nc1cc(c(cc1N(C=2NC(=O)N3)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
  OpenEye OEToolkits 1.5.0: Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
• Formula: C27 H35 N9 O15 P2
• Name: DIHYDROFLAVINE-ADENINE DINUCLEOTIDE
• ZINC: ZINC000095099885
• PDB chain: 9eni Chain C Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9eni Crystal structure and enzyme engineering of the broad substrate spectrum L-amino acid oxidase 4 from the fungus Hebeloma cylindrosporum
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): G71 I74 G75 E94 A95 G101 R102 G120 A121 M122 R123 Y124 S333 V334 L367 W512 L517 F522 G550 E551 A558 W559 V560
• Binding residue (residue number reindexed from 1): G8 I11 G12 E31 A32 G38 R39 G57 A58 M59 R60 Y61 S266 V267 L300 W445 L450 F455 G483 E484 A491 W492 V493
• Annotation score: 4

External links

• PDB: RCSB:9eni, PDBe:9eni, PDBj:9eni
• PDBsum: 9eni
• PubMed: 39152524
• UniProt: S4S6Z0