Structure of PDB 2jae Chain B Binding Site BS01

Receptor Information
>2jae Chain B (length=477) 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
YTRDISSSFSGSWRRTKYSESAWANWAGATPEYEKLLEPVDKIYFAGDHL
SNAIAWQHGALTSARDVVTHIHERVAQ
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 chain2jae Chain B Residue 1489 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2jae The Structure of a Bacterial L-Amino Acid Oxidase from Rhodococcus Opacus Gives New Evidence for the Hydride Mechanism for Dehydrogenation.
Resolution1.25 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 W426 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 W423 G447 D448 A455 W456 Q457 A460
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2jae, PDBe:2jae, PDBj:2jae
PDBsum2jae
PubMed17234209
UniProtQ8VPD4|OXLA_RHOOP L-amino acid oxidase

[Back to BioLiP]