BMRB Entry 17341

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR17341

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Title:
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine as a Substrate of Cytochrome P450 2D6: Allosteric Effects of NADPH-Cytochrome P450 Reductase
Deposition date:
2010-12-02
Original release date:
2012-06-06
Authors:
Modi, S.; Gilham, D.; Sutclffe, M.; Lian, L.Y.; Primrose, W.; Wolf, C.; Roberts, G.
Citation:

Citation: Modi, S.; Gilham, D.; Sutclffe, M.; Lian, L.Y.; Primrose, W.; Wolf, C.; Roberts, G.. "1-Methyl-4-phenyl-1,2,3,6-tetrahydrophyridine as a Substrate of Cytochrome P450 2D6: Allosteric Effects of NADPH-Cytochrome P450 Reductase"  Biochemistry 36, 4461-4470 (1997).

Assembly members:

Assembly members:
CYP_2D6, polymer, 479 residues, Formula weight is not available
1-Methyl-4-phenyl-1,2,3,6-tetrahydrophyridine, non-polymer, 173.25 Da.

Natural source:

Natural source:   Common Name: baculovirus   Taxonomy ID: 10469   Superkingdom: virus   Kingdom: not available   Genus/species: not available not available

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET15b

Entity Sequences (FASTA):

Entity Sequences (FASTA):
CYP_2D6: MAKKTSSKGKLPPGPLPLPG LGNLLHVDFQNTPYCFDQLR RRFGDVFSLQLAWTPVVVLN GLAAVREALVTHGEDTADRP PVPITQILGFGPRSQGVFLA RYGPAWREQRRFSVSTLRNL GLGKKSLEQWVTEEAACLCA AFANHSGRPFRPNGLLDKAV SNVIASLTCGRRFEYDDPRF LRLLDLAQEGLKEESGFLRE VLNAVPVDRHIPALAGKVLR FQKAFLTQLDELLTEHRMTW DPAQPPRDLTEAFLAEMEKA KGNPESSFNDENLRIVVADL FSAGMVTTSTTLAWGLLLMI LHPDVQRRVQQEIDDVIGQV RRPEMGDQAHMPYTTAVIHE VQRFGDIVPLGMTHMTSRDI EVQGFRIPKGTTLITNLSSV LKDEAVWEKPFRFHPEHFLD AQGHFVKPEAFLPFSAGRRA CLGEPLARMELFLFFTSLLQ HFSFSVPTGQPRPSHHGVFA FLVSPSPYELCAVPRHHHH

Data sets:
  • binding_constants
Data typeCount
binding constants1

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1CYP 2D61
2MPTP2

Entities:

Entity 1, CYP 2D6 479 residues - Formula weight is not available

1   METALALYSLYSTHRSERSERLYSGLYLYS
2   LEUPROPROGLYPROLEUPROLEUPROGLY
3   LEUGLYASNLEULEUHISVALASPPHEGLN
4   ASNTHRPROTYRCYSPHEASPGLNLEUARG
5   ARGARGPHEGLYASPVALPHESERLEUGLN
6   LEUALATRPTHRPROVALVALVALLEUASN
7   GLYLEUALAALAVALARGGLUALALEUVAL
8   THRHISGLYGLUASPTHRALAASPARGPRO
9   PROVALPROILETHRGLNILELEUGLYPHE
10   GLYPROARGSERGLNGLYVALPHELEUALA
11   ARGTYRGLYPROALATRPARGGLUGLNARG
12   ARGPHESERVALSERTHRLEUARGASNLEU
13   GLYLEUGLYLYSLYSSERLEUGLUGLNTRP
14   VALTHRGLUGLUALAALACYSLEUCYSALA
15   ALAPHEALAASNHISSERGLYARGPROPHE
16   ARGPROASNGLYLEULEUASPLYSALAVAL
17   SERASNVALILEALASERLEUTHRCYSGLY
18   ARGARGPHEGLUTYRASPASPPROARGPHE
19   LEUARGLEULEUASPLEUALAGLNGLUGLY
20   LEULYSGLUGLUSERGLYPHELEUARGGLU
21   VALLEUASNALAVALPROVALASPARGHIS
22   ILEPROALALEUALAGLYLYSVALLEUARG
23   PHEGLNLYSALAPHELEUTHRGLNLEUASP
24   GLULEULEUTHRGLUHISARGMETTHRTRP
25   ASPPROALAGLNPROPROARGASPLEUTHR
26   GLUALAPHELEUALAGLUMETGLULYSALA
27   LYSGLYASNPROGLUSERSERPHEASNASP
28   GLUASNLEUARGILEVALVALALAASPLEU
29   PHESERALAGLYMETVALTHRTHRSERTHR
30   THRLEUALATRPGLYLEULEULEUMETILE
31   LEUHISPROASPVALGLNARGARGVALGLN
32   GLNGLUILEASPASPVALILEGLYGLNVAL
33   ARGARGPROGLUMETGLYASPGLNALAHIS
34   METPROTYRTHRTHRALAVALILEHISGLU
35   VALGLNARGPHEGLYASPILEVALPROLEU
36   GLYMETTHRHISMETTHRSERARGASPILE
37   GLUVALGLNGLYPHEARGILEPROLYSGLY
38   THRTHRLEUILETHRASNLEUSERSERVAL
39   LEULYSASPGLUALAVALTRPGLULYSPRO
40   PHEARGPHEHISPROGLUHISPHELEUASP
41   ALAGLNGLYHISPHEVALLYSPROGLUALA
42   PHELEUPROPHESERALAGLYARGARGALA
43   CYSLEUGLYGLUPROLEUALAARGMETGLU
44   LEUPHELEUPHEPHETHRSERLEULEUGLN
45   HISPHESERPHESERVALPROTHRGLYGLN
46   PROARGPROSERHISHISGLYVALPHEALA
47   PHELEUVALSERPROSERPROTYRGLULEU
48   CYSALAVALPROARGHISHISHISHIS

Entity 2, MPTP - C12 H15 N - 173.25 Da.

1   MPTP

Samples:

sample_1: MPTP1 – 30 uM; CYP 2D61 – 30 mM; phosphate buffer 0.1 mM; H2O%

sample_conditions_1: pH: 8.0; pressure: 1 atm; temperature: 277 K

Experiments:

NameSampleSample stateSample conditions
1H NMRsample_1isotropicsample_conditions_1

Software:

NMRCLUST, (Kelley et al., 1996) - conformational clustering

MODELLER, (Sali & Blundell, 1993) - structure solution

NMR spectrometers:

  • Bruker AMX 600 MHz

Related Database Links:

PDB
EMBL CAA30807
GB AAA36403 AAA52153 AAA53500 AAH75023 AAH75024
REF NP_000097 NP_001035712 XP_005278411 XP_008975012 XP_011528268
SP P10635 Q2XNC8
AlphaFold P10635 Q2XNC8