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Structure of PDB 9eni Chain D Binding Site BS01

Receptor Information
>9eni Chain D (length=535) Species: 76867 (Hebeloma cylindrosporum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GERVGILGAGIGGLYSALILQSLDVPFEIIEASNRVGGRLFTHKFPNGGK
YDYYDVGAMRYPLPKSDDKGNYQPGVMQRVGQLFTYLGMHKQLIPYYFKS
NKSPGFQYFNGVRARIGEGSSFDAPALGINSSLIDIGVTKIVNDAVGPFA
QALFDDLQKHTTTGWDDMMKNDAYSTRSYFSFKYLPSPSFGLPSEHFSTR
VINWLETFDKSTGWYDRGLTETVLEAIAFGEVGDGEVDWRCIDGGSHVLP
DTIAAFLHKKGGNAFVMNASVTAIGLENPNKEDSPMVVVAGGQKRKYSHV
ISTLPLPVLRTVDLKNSKLDIVQSNALRKLQYGPSIKIGILFKEPWWTTG
QDKNGEKFDLVGGQSYTDLPIRTVVYPSYGVNTNAPSNTLIASYCWTNDA
ERMGSLIGTGAATYEEQLEHLVLSNLAAVHNTDYQYLKDRLVDVHSWDWN
HNPLTMGAFAFFGPGDFQDLYTSLNRPAANGKLHFAGEALSVRHAWVVGA
LDSAWRAVYNYLYVTDPAKLPKFFELWGKNAEWFE
Ligand information
Ligand IDFDA
InChIInChI=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
InChIKeyYPZRHBJKEMOYQH-UYBVJOGSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc2c(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 3.341Cc1cc2NC3=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 3.341Cc1cc2NC3=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 10.04O=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 1.5.0Cc1cc2c(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
FormulaC27 H35 N9 O15 P2
NameDIHYDROFLAVINE-ADENINE DINUCLEOTIDE
ChEMBL
DrugBank
ZINCZINC000095099885
PDB chain9eni 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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PDB9eni Crystal structure and enzyme engineering of the broad substrate spectrum L-amino acid oxidase 4 from the fungus Hebeloma cylindrosporum
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G71 G73 I74 G75 E94 A95 G101 R102 L103 G120 A121 M122 R123 Y124 S333 V334 L367 W512 L517 F522 G550 E551 A558 W559 V560
Binding residue
(residue number reindexed from 1)		G8 G10 I11 G12 E31 A32 G38 R39 L40 G57 A58 M59 R60 Y61 S270 V271 L304 W449 L454 F459 G487 E488 A495 W496 V497
Annotation score4
External links

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