Structure of PDB 3ucl Chain A Binding Site BS02

Receptor Information
>3ucl Chain A (length=511) Species: 638919 (Rhodococcus sp. HI-31) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTHTVDAVVIGAGFGGIYAVHKLHHELGLTTVGFDKADGPGGTWYWNRYP
GALSDTESHLYRFSFDRDLLQESTWKTTYITQPEILEYLEDVVDRFDLRR
HFKFGTEVTSALYLDDENLWEVTTDHGEVYRAKYVVNAVGLNFPNLPGLD
TFEGETIHTAAWPEGKSLAGRRVGVIGTGSTGQQVITSLAPEVEHLTVFV
RTPQYSVPVGNRPVNPEQIAEIKADYDRIWERAKNSAVAFGFEESTLPAM
SVSEEERNRIFQEAWDHGGGFRFMFGTFGDIATDEAANEAAASFIRAKVA
EIIEDPETARKLMPKGLFAKRPLCDSGYYEVYNRPNVEAVAIKENPIREV
TAKGVVTEDGVLHELDVLVFATGFDAVDGNYRRIEIRGRDGLHINDHWDG
QPTSYLGVSTANFPNWFMVLGPNGPFTNLPPSIETQVEWISDTIGYAERN
GVRAIEPTPEAEAEWTETCTEIANATLFTKSVLFYLGGLRNYRAVMAEVA
ADGYRGFEVKS
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 chain3ucl Chain A Residue 542 [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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PDB3ucl The Substrate-Bound Crystal Structure of a Baeyer-Villiger Monooxygenase Exhibits a Criegee-like Conformation.
Resolution2.36 Å
Binding residue
(original residue number in PDB)		L145 P152 G185 T186 T189 R209 T210 A379 T380 G381 F507
Binding residue
(residue number reindexed from 1)		L141 P144 G177 T178 T181 R201 T202 A371 T372 G373 F484
Annotation score4
Binding affinityMOAD: Ki=0.165mM
Enzymatic activity
Enzyme Commision number 1.14.13.22: cyclohexanone monooxygenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0004499 N,N-dimethylaniline monooxygenase activity
GO:0016709 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD(P)H as one donor, and incorporation of one atom of oxygen
GO:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding

View graph for
Molecular Function
External links
PDB RCSB:3ucl, PDBe:3ucl, PDBj:3ucl
PDBsum3ucl
PubMed22506764
UniProtC0STX7

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