Structure of PDB 2jb3 Chain A Binding Site BS01

Receptor Information
>2jb3 Chain A (length=478) Species: 37919 (Rhodococcus opacus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLIGKVKGSHSVVVLGGGPAGLCSAFELQKAGYKVTVLEARTRPGGRVWT
ARGGSEETDLSGETQKCTFSEGHFYNVGATRIPQSHITLDYCRELGVEIQ
GFGNQNANTFVNYQSDTSLSGQSVTYRAAKADTFGYMSELLKKATDQGAL
DQVLSREDKDALSEFLSDFGDLSDDGRYLGSSRRGYDSEPGAGLNFGTEK
KPFAMQEVIRSGIGRNFSFDFGYDQAMMMFTPVGGMDRIYYAFQDRIGTD
NIVFGAEVTSMKNVSEGVTVEYTAGGSKKSITADYAICTIPPHLVGRLQN
NLPGDVLTALKAAKPSSSGKLGIEYSRRWWETEDRIYGGASNTDKDISQI
MFPYDHYNSDRGVVVAYYSSGKRQEAFESLTHRQRLAKAIAEGSEIHGEK
YTRDISSSFSGSWRRTKYSESAWANWAGSATPEYEKLLEPVDKIYFAGDH
LSNAIAWQHGALTSARDVVTHIHERVAQ
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 chain2jb3 Chain A Residue 1489 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2jb3 The Structure of a Bacterial L-Amino Acid Oxidase from Rhodococcus Opacus Gives New Evidence for the Hydride Mechanism for Dehydrogenation
Resolution1.85 Å
Binding residue
(original residue number in PDB)		G21 P22 A23 E42 A43 R44 G49 R50 G81 A82 T83 R84 V261 I293 Y371 W416 Y421 A425 G458 D459 A466 W467 Q468 A471
Binding residue
(residue number reindexed from 1)		G18 P19 A20 E39 A40 R41 G46 R47 G78 A79 T80 R81 V258 I290 Y368 W413 Y418 A422 G448 D449 A456 W457 Q458 A461
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R218 K323
Catalytic site (residue number reindexed from 1) R215 K320
Enzyme Commision number 1.4.3.2: L-amino-acid oxidase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0001716 L-amino-acid oxidase activity
GO:0016491 oxidoreductase activity
GO:0050025 L-glutamate oxidase activity
GO:0050029 L-lysine oxidase activity
GO:0106329 L-phenylalaine oxidase activity
Biological Process
GO:0009063 amino acid catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2jb3, PDBe:2jb3, PDBj:2jb3
PDBsum2jb3
PubMed17234209
UniProtQ8VPD4|OXLA_RHOOP L-amino acid oxidase

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