Structure of PDB 5wwv Chain H Binding Site BS01

Receptor Information
>5wwv Chain H (length=337) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAG
LWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFRE
AVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTE
RLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRG
QIIKVDAPWLKNFIITHDLERGIYNSPYIAPGLQAVTLGGTFQVGNWNEI
NNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFGPVRPQVRLEREQLRFGS
SNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEER
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 chain5wwv Chain H Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5wwv Tailoring D-amino acid oxidase from the pid kidney to R-stereoselective amine oxidase and its use in the deracemization of 4-chlorobenzhydrylamine
Resolution3.2 Å
Binding residue
(original residue number in PDB)		G7 A8 G9 I11 A36 D37 R38 T43 T44 T45 A48 L51 V164 T182 W185 G312 G315 L316 T317
Binding residue
(residue number reindexed from 1)		G7 A8 G9 I11 A36 D37 R38 T43 T44 T45 A48 L51 V164 T182 W185 G312 G315 L316 T317
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) L51 G313 T317
Catalytic site (residue number reindexed from 1) L51 G313 T317
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:0006562 proline catabolic process
GO:0007586 digestion
GO:0019478 D-amino acid catabolic process
GO:0036088 D-serine catabolic process
GO:0042416 dopamine biosynthetic process
GO:0046416 D-amino acid metabolic process
GO:0055130 D-alanine catabolic process
GO:0070945 neutrophil-mediated killing of gram-negative bacterium
Cellular Component
GO:0005576 extracellular region
GO:0005737 cytoplasm
GO:0005777 peroxisome
GO:0005782 peroxisomal matrix
GO:0005829 cytosol
GO:0042995 cell projection
GO:0045202 synapse
GO:0048786 presynaptic active zone

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5wwv, PDBe:5wwv, PDBj:5wwv
PDBsum5wwv
PubMed
UniProtP00371|OXDA_PIG D-amino-acid oxidase (Gene Name=DAO)

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