Structure of PDB 9enh Chain D Binding Site BS01

Receptor Information
>9enh Chain D (length=520) Species: 76867 (Hebeloma cylindrosporum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVGILGAGIGGLYSALILQSLDVPFEIIEASNRVGGRLFTHKFPNGGKYD
YYDVGAMRYPLPKSNYQPGVMQRVGQLFTYLGMHKQLIPYYFKSNKSPGF
QYFNGVRARIGEGSSFDAPALGINSSLIDIGVTKIVNDAVGPFAQALFDD
LQKHTTTGWDDMMKNDAYSTRSYFSFKYLPSPSFGLPSEHFSTRVINWLE
TFDKSTGWYDRGLTETVLEAIAFGEVGDGEVDWRCIDGGSHVLPDTIAAF
FVMNASVTAIGLENPNKEDSPMVVVAGGQKRKYSHVISTLPLPVLRTVDL
KNSKLDIVQSNALRKLQYGPSIKIGILFKEPWWTTGQDKNGEKFDLVGGQ
SYTDLPIRTVVYPSYGVNTNAPSNTLIASYCWTNDAERMGSLIGTGAATY
EEQLEHLVLSNLAAVHNTDYQYLKDRLVDVHSWDWNHNPLTMGAFAFFGP
GDFQDLYTSLNRPAANGKLHFAGEALSVRHAWVVGALDSAWRAVYNYLYV
TDPAKLPKFFELWGKNAEWF
Ligand information
Ligand IDFAD
InChIInChI=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
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=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 1.5.0Cc1cc2c(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 1.5.0Cc1cc2c(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 3.341Cc1cc2N=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 10.04O=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
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain9enh Chain D Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB9enh Crystal structure and enzyme engineering of the broad substrate spectrum L-amino acid oxidase 4 from the fungus Hebeloma cylindrosporum
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G71 G73 I74 G75 E94 A95 G101 R102 G120 A121 M122 R123 V334 L367 V371 W512 A521 F522 G550 E551 A558 W559 V560
Binding residue
(residue number reindexed from 1)		G6 G8 I9 G10 E29 A30 G36 R37 G55 A56 M57 R58 V257 L290 V294 W435 A444 F445 G473 E474 A481 W482 V483
Annotation score4
External links