Structure of PDB 3gwf Chain A Binding Site BS01

Receptor Information
>3gwf 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]
THTVDAVVIGAGFGGIYAVHKLHHELGLTTVGFDKADGPGGTWYWNRYPG
ALSDTESHLYRFSFDRDLLQESTWKTTYITQPEILEYLEDVVDRFDLRRH
FKFGTEVTSALYLDDENLWEVTTDHGEVYRAKYVVNAVGLLSAINFPNLP
GLDTFEGETIHTAAWPEGKSLAGRRVGVIGTGSTGQQVITSLAPEVEHLT
VFVRTPQYSVPVGNRPVNPEQIAEIKADYDRIWERAKNSAVAFGFEESTL
PAMSVSEEERNRIFQEAWDHGGGFRFMFGTFGDIATDEAANEAAASFIRA
KVAEIIEDPETARKLMPKGLFAKRPLCDSGYYEVYNRPNVEAVAIKENPI
REVTAKGVVTEDGVLHELDVLVFATGFDAVDGNYRRIEIRGRDGLHINDH
WDGQPTSYLGVSTANFPNWFMVLGPNGPFTNLPPSIETQVEWISDTIGYA
ERNGVRAIEPTPEAEAEWTETCTEIANATLFVLFYLGGLRNYRAVMAEVA
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 chain3gwf 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

[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]
PDB3gwf Crystal structures of cyclohexanone monooxygenase reveal complex domain movements and a sliding cofactor
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I14 G15 G17 F18 G19 D39 K40 G46 T47 W48 W50 S58 D59 T60 Y65 E111 V112 A142 V143 G144 I392 N436 L437
Binding residue
(residue number reindexed from 1)		I9 G10 G12 F13 G14 D34 K35 G41 T42 W43 W45 S53 D54 T55 Y60 E106 V107 A137 V138 G139 I387 N431 L432
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:3gwf, PDBe:3gwf, PDBj:3gwf
PDBsum3gwf
PubMed19385644
UniProtC0STX7

[Back to BioLiP]