Structure of PDB 4xwz Chain B Binding Site BS01

Receptor Information
>4xwz Chain B (length=436) Species: 746128 (Aspergillus fumigatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STESSIIVIGAGTWGCSTALHLARRGYKDVTVLDPHPVPSPIAAGNDINK
IMEHSELKDGSSDPRSAAFSTFTRAALKAWKTDPVFQPYFHETGFIISGH
TPALIDHIRKDEVEPSETNFVKLETAEDFRRTMPPGVLTGDFPGWKGWLH
KSGAGWIHAKKAMISAFNEAKRLGVRFVTGSPEGNVVSLVYEDGDVVGAR
TADGRVHKAHRTILSAGAGSDSLLDFKKQLRPTAWTLCHIQMGPEEVKQY
RNLPVLFNIAKGFFMEPDEDKHELKICDEHPGYCNFLPDPNRPGQEKSVP
FAKHQIPLEAEARARDFLHDTMPHLADRPLSFARICWDADTPDRAFLIDR
HPEHPSLLVAVGGSGNGAMQMPTIGGFIADALESKLQKEVKDIVRWRPET
AVDRDWRATQNRFGGPDRIMDFQQVGEDQWTKIGES
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 chain4xwz Chain B Residue 501 [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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PDB4xwz Crystal structure of the deglycating enzyme Amadoriase I in its free form and substrate-bound complex.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		I15 G16 T19 W20 D40 P41 S46 I48 A49 A50 G51 K56 I57 V192 A222 G223 C342 D344 G371 N372 G373 A374 M375
Binding residue
(residue number reindexed from 1)		I9 G10 T13 W14 D34 P35 S40 I42 A43 A44 G45 K50 I51 V186 A216 G217 C336 D338 G365 N366 G367 A368 M369
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N52 N55 K56
Catalytic site (residue number reindexed from 1) N46 N49 K50
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008115 sarcosine oxidase activity
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0051698 saccharopine oxidase activity

View graph for
Molecular Function
External links
PDB RCSB:4xwz, PDBe:4xwz, PDBj:4xwz
PDBsum4xwz
PubMed26873906
UniProtO42629

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