Structure of PDB 3ucl Chain A Binding Site BS01

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 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 chain3ucl Chain A Residue 541 [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)		I14 G15 G17 F18 G19 D39 K40 G46 T47 W48 S58 D59 T60 Y65 E111 V112 V143 G144 R329 N436 L437
Binding residue
(residue number reindexed from 1)		I10 G11 G13 F14 G15 D35 K36 G42 T43 W44 S54 D55 T56 Y61 E107 V108 V139 G140 R321 N428 L429
Annotation score2
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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