Structure of PDB 6iwe Chain A Binding Site BS01

Receptor Information
>6iwe Chain A (length=430) Species: 1507553 (Penicillium terrenum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RASTKVVVVGGGGTIGSSTALHLIRRGYTPSNITVLDVYKTPSLQSAGHD
LNKIMSIRLRNGPDLQLSLESLDMWQNDELFKPFFHQVGMLDCSSSKEGI
ENLRRKYQTLLDAGIGLEKTNVWLESEDEILAKVPNFTREQVKGWKGLFC
TDGGWLAAAKAINAIGIFLQDKGVKFGFGDAGTFQQPLFAADGKTCIGLE
TTDGTKYFADKVVLAAGAWSPTLVDLEDQCVSKAWVFAHIQLTPKEADAY
KNVPVVYDGEYGFFFEPNEYGVIKVCDEFPGYSRFKLHQPYGAASPKMIS
VPRSHAKHPTDTYPDASEVTIRKAIARFLPEFKDKELFNRTMCWCTDTAD
ANLLICEHPKWKNFILATGDSGHSFKLLPNIGKYVVELLEGSLSQEMAGA
WRWRPGGDALRSRRGAPAKDLAEMPGWKHD
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 chain6iwe Chain A 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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PDB6iwe crystal structure of fructosyl peptide oxidase thermally stable mutant
Resolution1.939 Å
Binding residue
(original residue number in PDB)		G14 G17 T18 I19 D41 V42 S47 Q49 S50 A51 K57 I58 G186 T187 F188 A220 G221 W223 L227 W239 C347 C349 D374 G376 H377 F379 K380
Binding residue
(residue number reindexed from 1)		G10 G13 T14 I15 D37 V38 S43 Q45 S46 A47 K53 I54 G182 T183 F184 A216 G217 W219 L223 W235 C343 C345 D370 G372 H373 F375 K376
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H53 N56 K57 K301 V305 C347 K380
Catalytic site (residue number reindexed from 1) H49 N52 K53 K297 V301 C343 K376
Enzyme Commision number 1.5.3.-
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:6iwe, PDBe:6iwe, PDBj:6iwe
PDBsum6iwe
PubMed
UniProtQ765A9

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