Structure of PDB 8am3 Chain BBB Binding Site BS01

Receptor Information

>8am3 Chain BBB (length=536) Species: 596154 (Alicycliphilus denitrificans K601)

ASFSAEYDIVVVGSGCAGLTSALFSRWHGNSVVVLEKAAALGGTTFKSAF
WYWVPNNVPMRAAGIADPKPDFLKYVARVTRPQFYDPEHPTLGLTQWEYD
MCEAIYDSASPAAELLAQKGALPYRHVPFATDYFSELPEDKAKSGRVLTP
KDGSPSMANGGQVAIRTLSTAARRDGIAFKTGHRVQRVILNSKGEAIGIE
ALKDDNSVVRIRARKAVIFGSGGFTHDPELRSNFLNVPVYGGCAAFTNEG
DLVRITSSLGVQLRNMNHAWLCPVTFEKAIGRDGSMSGMFSVAGDSMIFV
DKRGKRVVNEKLNYNELCQKLFEWDGAKVEYPNLVLISIWDQRSQDHSAS
NDYGSAIVPPGADDRHVIKSDTLDGLSQQISLRLKKYAGQIGHMELSSDF
NANLRESILRFNGFASTGKDEDFHRGERASDVLFNGSTKKEPDQKNPTMW
PISSVGPYYAALVGGGTLDTKGGPKTNTHGQILDIHDKPIRGLYGVGNCV
ASASSGAYWAGGATLGPMIAFAYRAANAAHGEPKRT

Ligand information

• Ligand ID: FAD
• InChI: InChI=1S/C27H33N9O15P2/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/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
• InChIKey: VWWQXMAJTJZDQX-UYBVJOGSSA-N
• SMILES:
  CACTVS 3.341: Cc1cc2N=C3C(=O)NC(=O)N=C3N(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
  OpenEye OEToolkits 1.5.0: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
  OpenEye OEToolkits 1.5.0: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)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
  CACTVS 3.341: Cc1cc2N=C3C(=O)NC(=O)N=C3N(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
  ACDLabs 10.04: O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
• Formula: C27 H33 N9 O15 P2
• Name: FLAVIN-ADENINE DINUCLEOTIDE
• ChEMBL: CHEMBL1232653
• DrugBank: DB03147
• ZINC: ZINC000008215434
• PDB chain: 8am3 Chain BBB Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8am3 Rational design of cyclohexanone dehydrogenase for enhanced alpha, beta-desaturation and substrate specificity of cyclic ketones
• Resolution: 1.86 Å
• Binding residue (original residue number in PDB): V74 G77 A79 E98 K99 G105 T106 T107 S110 W113 V247 S283 C305 T309 N310 D313 S349 F352 L530 N560 G574 T576 L577 M580
• Binding residue (residue number reindexed from 1): V12 G15 A17 E36 K37 G43 T44 T45 S48 W51 V185 S221 C243 T247 N248 D251 S287 F290 L468 N498 G512 T514 L515 M518
• Annotation score: 4

External links

• PDB: RCSB:8am3, PDBe:8am3, PDBj:8am3
• PDBsum: 8am3
• PubMed: 38550701
• UniProt: F4G7N3