Structure of PDB 1c0k Chain A Binding Site BS01

Receptor Information
>1c0k Chain A (length=363) Species: 5286 (Rhodotorula toruloides) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LMMHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFAS
PWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQ
NEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLAR
ELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIR
GQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVN
PETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAER
IVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDV
AQLVDEAFQRYHG
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 chain1c0k Chain A Residue 1363 [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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PDB1c0k The x-ray structure of D-amino acid oxidase at very high resolution identifies the chemical mechanism of flavin-dependent substrate dehydrogenation.
Resolution1.46 Å
Binding residue
(original residue number in PDB)		G1011 S1012 G1013 V1014 I1015 A1034 R1035 D1036 F1046 A1047 S1048 W1050 A1051 G1052 A1053 N1054 T1161 V1162 A1178 T1179 I1186 Y1223 R1285 P1286 S1334 S1335 A1336 G1337 Y1338 Q1339
Binding residue
(residue number reindexed from 1)		G13 S14 G15 V16 I17 A36 R37 D38 F48 A49 S50 W52 A53 G54 A55 N56 T163 V164 A180 T181 I188 Y225 R287 P288 S336 S337 A338 G339 Y340 Q341
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N1054 S1335 Q1339
Catalytic site (residue number reindexed from 1) N56 S337 Q341
Enzyme Commision number 1.4.3.3: D-amino-acid oxidase.
Gene Ontology
Molecular Function
GO:0003884 D-amino-acid oxidase activity
GO:0071949 FAD binding
Biological Process
GO:0046416 D-amino acid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1c0k, PDBe:1c0k, PDBj:1c0k
PDBsum1c0k
PubMed11070076
UniProtP80324|OXDA_RHOTO D-amino-acid oxidase (Gene Name=DAO1)

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