Structure of PDB 3uoy Chain B Binding Site BS02

Receptor Information
>3uoy Chain B (length=537) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSPALDAVVIGAGVTGIYQAFLINQAGMKVLGIEAGEDVGGTWYWNRYPG
CRLDTESYAYGYFALKGIIPEWEWSENFASQPEMLRYVNRAADAMDVRKH
YRFNTRVTAARYVENDRLWEVTLDNEEVVTCRFLISATGPLSASRMPDIK
GIDSFKGESFHSSRWPTDAGAPKGVDFTGKRVGVIGTGATGVQIIPIAAE
TAKELYVFQRTPNWCTPLGNSPMSKEKMDSLRNRYPTILEYVKSTDTAFP
YHRDPRKGTDVSESERDAFFEELYRQPGYGIWLSGFRDLLLNKESNKFLA
DFVAKKIRQRVKDPVVAEKLIPKDHPFGAKRVPMETNYYETYNRDNVHLV
DIREAPIQEVTPEGIKTADAAYDLDVIIYATGFDAGSLDRIDIRGKDNVR
LIDAWAEGPSTYLGLQARGFPNFFTLVGPHNGSTFCNVGVCGGLQAEWVL
RMISYMKDNGFTYSEPTQAAENRWTEEVYADFSRTLLAEANAWWVKTTTK
PDGSVVRRTLVHVSGGPEYRKRCEQVAYNNYNGFELA
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain3uoy Chain B Residue 552 [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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PDB3uoy Cloning, Baeyer-Villiger biooxidations, and structures of the camphor pathway 2-oxo-{Delta}(3)-4,5,5-trimethylcyclopentenylacetyl-coenzyme A monooxygenase of Pseudomonas putida ATCC 17453.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y53 R57 D59 L146 P152 I191 G192 G194 A195 T196 Q199 R216 T217 A386 T387 G388
Binding residue
(residue number reindexed from 1)		Y48 R52 D54 L141 P147 I185 G186 G188 A189 T190 Q193 R210 T211 A380 T381 G382
Annotation score4
Enzymatic activity
Enzyme Commision number 1.14.13.160: (2,2,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-CoA 1,5-monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0050661 NADP binding
GO:0071949 FAD binding
Biological Process
GO:0019383 (+)-camphor catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3uoy, PDBe:3uoy, PDBj:3uoy
PDBsum3uoy
PubMed22267661
UniProtH3JQW0|OTEMO_PSEPU 2-oxo-Delta(3)-4,5,5-trimethylcyclopentenylacetyl-CoA monooxygenase (Gene Name=otemo)

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