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Structure of PDB 9enk Chain B Binding Site BS01

Receptor Information
>9enk Chain B (length=528) Species: 76867 (Hebeloma cylindrosporum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERVGILGAGIGGLYSALILQSLDVPFEIIEASNRVGGRLFTHKFPNGGKY
DYYDVGAMRYPLPKSDDKGNYQPGVMQRVGQLFTYLGMHKQLIPYYFKSN
KSPGFQYFNGVRARIGEGSSFDAPALGINSSLIDIGVTKIVNDAVGPFAQ
ALFDDLQKHTTTGWDDMMKNDAYSTRSYFSFKYLPSPSFGLPSEHFSTRV
INWLETFDKSTGWYDRGLTETVLEAIAFGEVEVDWRCIDGGSHVLPDTIA
AFLHKKAFVMNASVTAIGLENPNKEDSPMVVVAGGQKRKYSHVISTLPLP
VLRTVDLKNSKLDIVQSNALRKLQYGPSIKIGILFKEPWWTTGQDKNGEK
FDLVGGQSYTDLPIRTVVYPSYGVNTNAPSNTLIASYCWTNDAERMGSLI
GTGAATYEEQLEHLVLSNLAAVHNTDYQYLKDRLVDVHSWDWNHNPLTMG
AFAFFGPGDFQDLYTSLNRPAANGKLHFAGEALSVRHAWVVGALDSAWRA
VYNYLYVTDPAKLPKFFELWGKNAEWFE
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 chain9enk Chain B 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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PDB9enk Crystal structure and enzyme engineering of the broad substrate spectrum L-amino acid oxidase 4 from the fungus Hebeloma cylindrosporum
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G71 G73 I74 G75 E94 A95 G101 R102 G120 A121 M122 R123 Y124 S333 V334 L367 W512 L517 F522 G550 E551 A558 W559 V560 A563
Binding residue
(residue number reindexed from 1)		G7 G9 I10 G11 E30 A31 G37 R38 G56 A57 M58 R59 Y60 S263 V264 L297 W442 L447 F452 G480 E481 A488 W489 V490 A493
Annotation score4
External links

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