Structure of PDB 7ct4 Chain B Binding Site BS01

Receptor Information
>7ct4 Chain B (length=346) Species: 68825 (Rasamsonia emersonii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMATNNIVVLGAGVSGLTTAWLLSKDPSNKITVAAKHMPGDYDIEYCSP
WAGANYLPVGAENSRVGQWERATWPHLRDIAQNHPEAGIHFQDTVVYNRT
KDPNPWYGKVLPNFRELSKDELPPGIDNANRFTSVCINTAVYLPWLVGQC
RKNGVVFKRAVFKHVAEAANAHHSGQKADLVVNCTGLSSRKLGGVQDNTL
LPARGQIVVVRNDPGLMCSISGTDDGDDEVTYMMTRAAGGGTILGGTYQK
HNWDSLPDPNLAVRIMKRCIELCPSLVAPGQGIEGLDIIRHGVGLRPVRE
DGPRIEKELIDGVWVVHNYGHGGYGYQTSFGCATTAVEVVREALQQ
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 chain7ct4 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ct4 X-ray structure analysis of a unique D-amino-acid oxidase from the thermophilic fungus Rasamsonia emersonii strain YA.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L9 G10 A11 G12 V13 S14 K35 H36 Y45 C46 S47 A50 A52 N53 F174 C196 T197 S200 G306 R308 G334 G335 Y336 G337 Y338 Q339
Binding residue
(residue number reindexed from 1)		L11 G12 A13 G14 V15 S16 K37 H38 Y47 C48 S49 A52 A54 N55 F162 C184 T185 S188 G294 R296 G322 G323 Y324 G325 Y326 Q327
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N53 G335 Q339
Catalytic site (residue number reindexed from 1) N55 G323 Q327
Enzyme Commision number 1.4.3.3: D-amino-acid oxidase.
Gene Ontology
Molecular Function
GO:0003884 D-amino-acid oxidase activity
GO:0016491 oxidoreductase activity
GO:0071949 FAD binding
Biological Process
GO:0019478 D-amino acid catabolic process
GO:0019740 nitrogen utilization
GO:0046416 D-amino acid metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005777 peroxisome
GO:0005782 peroxisomal matrix

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ct4, PDBe:7ct4, PDBj:7ct4
PDBsum7ct4
PubMed33135670
UniProtA0A499UB99|OXDA_TALEM D-amino-acid oxidase (Gene Name=DAO1)

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