Structure of PDB 4wct Chain A Binding Site BS01

Receptor Information
>4wct Chain A (length=441) Species: 746128 (Aspergillus fumigatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APSILSTESSIIVIGAGTWGCSTALHLARRGYKDVTVLDPHPVPSPIAAG
NDINKIMEHSELKDGSSDPRSAAFSTFTRAALKAWKTDPVFQPYFHETGF
IISGHTPALIDHIRKDEVEPSETNFVKLETAEDFRRTMPPGVLTGDFPGW
KGWLHKSGAGWIHAKKAMISAFNEAKRLGVRFVTGSPEGNVVSLVYEDGD
VVGARTADGRVHKAHRTILSAGAGSDSLLDFKKQLRPTAWTLCHIQMGPE
EVKQYRNLPVLFNIAKGFFMEPDEDKHELKICDEHPGYCNFLPDPNRPGQ
EKSVPFAKHQIPLEAEARARDFLHDTMPHLADRPLSFARICWDADTPDRA
FLIDRHPEHPSLLVAVGGSGNGAMQMPTIGGFIADALESKLQKEVKDIVR
WRPETAVDRDWRATQNRFGGPDRIMDFQQVGEDQWTKIGES
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 chain4wct Chain A Residue 500 [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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PDB4wct Crystal structure of the deglycating enzyme Amadoriase I in its free form and substrate-bound complex.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		G16 G18 T19 W20 D40 P41 S46 I48 A49 A50 G51 K56 I57 V192 A222 G223 C342 D344 G369 G371 N372 G373 A374 M375
Binding residue
(residue number reindexed from 1)		G15 G17 T18 W19 D39 P40 S45 I47 A48 A49 G50 K55 I56 V191 A221 G222 C341 D343 G368 G370 N371 G372 A373 M374
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N52 N55 K56
Catalytic site (residue number reindexed from 1) N51 N54 K55
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:4wct, PDBe:4wct, PDBj:4wct
PDBsum4wct
PubMed26873906
UniProtO42629

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