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Biological Magnetic Resonance Data Bank


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BMRB Entry 17415

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR17415
MolProbity Validation Chart

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Title: Reduced and CO-bound cytochrome P450cam (CYP101A1)   PubMed: 21265500

Deposition date: 2011-01-19 Original release date: 2011-02-23

Authors: Pochapsky, Thomas; Pochapsky, Susan; Dang, Marina; Asciutto, Eliana; Madura, Jeffry

Citation: Asciutto, Eliana; Dang, Marina; Pochapsky, Susan Sondej; Madura, Jeffry; Pochapsky, Thomas. "Experimentally Restrained Molecular Dynamics Simulations for Characterizing the Open States of Cytochrome P450(cam)."  Biochemistry 50, 1664-1671 (2011).

Assembly members:
entity_1, polymer, 413 residues, 45643.371 Da.
HEM, non-polymer, 616.487 Da.
CAM, non-polymer, 152.233 Da.

Natural source:   Common Name: Pseudomonas putida   Taxonomy ID: 303   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Pseudomonas putida

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

Entity Sequences (FASTA):
entity_1: TETIQSNANLAPLPPHVPEH LVFDFDMYNPSNLSAGVQEA WAVLQESNVPDLVWTRCNGG HWIATRGQLIREAYEDYRHF SSECPFIPREAGEAYDFIPT SMDPPEQRQFRALANQVVGM PVVDKLENRIQELACSLIES LRPQGQCNFTEDYAEPFPIR IFMLLAGLPEEDIPHLKYLT DQMTRPDGSMTFAEAKEALY DYLIPIIEQRRQKPGTDAIS IVANGQVNGRPITSDEAKRM CGLLLVGGLDTVVNFLSFSM EFLAKSPEHRQELIERPERI PAACEELLRRFSLVADGRIL TSDYEFHGVQLKKGDQILLP QMLSGLDERENACPMHVDFS RQKVSHTTFGHGSHLCLGQH LARREIIVTLKEWLTRIPDF SIAPGAQIQHKSGIVSGVQA LPLVWDPATTKAV

Data sets:
Data typeCount
13C chemical shifts596
15N chemical shifts295
1H chemical shifts298

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1cytochrome P450cam1
2CAM3
3PROTOPORPHYRIN IX CONTAINING FE2

Entities:

Entity 1, cytochrome P450cam 413 residues - 45643.371 Da.

1   THRGLUTHRILEGLNSERASNALAASNLEU
2   ALAPROLEUPROPROHISVALPROGLUHIS
3   LEUVALPHEASPPHEASPMETTYRASNPRO
4   SERASNLEUSERALAGLYVALGLNGLUALA
5   TRPALAVALLEUGLNGLUSERASNVALPRO
6   ASPLEUVALTRPTHRARGCYSASNGLYGLY
7   HISTRPILEALATHRARGGLYGLNLEUILE
8   ARGGLUALATYRGLUASPTYRARGHISPHE
9   SERSERGLUCYSPROPHEILEPROARGGLU
10   ALAGLYGLUALATYRASPPHEILEPROTHR
11   SERMETASPPROPROGLUGLNARGGLNPHE
12   ARGALALEUALAASNGLNVALVALGLYMET
13   PROVALVALASPLYSLEUGLUASNARGILE
14   GLNGLULEUALACYSSERLEUILEGLUSER
15   LEUARGPROGLNGLYGLNCYSASNPHETHR
16   GLUASPTYRALAGLUPROPHEPROILEARG
17   ILEPHEMETLEULEUALAGLYLEUPROGLU
18   GLUASPILEPROHISLEULYSTYRLEUTHR
19   ASPGLNMETTHRARGPROASPGLYSERMET
20   THRPHEALAGLUALALYSGLUALALEUTYR
21   ASPTYRLEUILEPROILEILEGLUGLNARG
22   ARGGLNLYSPROGLYTHRASPALAILESER
23   ILEVALALAASNGLYGLNVALASNGLYARG
24   PROILETHRSERASPGLUALALYSARGMET
25   CYSGLYLEULEULEUVALGLYGLYLEUASP
26   THRVALVALASNPHELEUSERPHESERMET
27   GLUPHELEUALALYSSERPROGLUHISARG
28   GLNGLULEUILEGLUARGPROGLUARGILE
29   PROALAALACYSGLUGLULEULEUARGARG
30   PHESERLEUVALALAASPGLYARGILELEU
31   THRSERASPTYRGLUPHEHISGLYVALGLN
32   LEULYSLYSGLYASPGLNILELEULEUPRO
33   GLNMETLEUSERGLYLEUASPGLUARGGLU
34   ASNALACYSPROMETHISVALASPPHESER
35   ARGGLNLYSVALSERHISTHRTHRPHEGLY
36   HISGLYSERHISLEUCYSLEUGLYGLNHIS
37   LEUALAARGARGGLUILEILEVALTHRLEU
38   LYSGLUTRPLEUTHRARGILEPROASPPHE
39   SERILEALAPROGLYALAGLNILEGLNHIS
40   LYSSERGLYILEVALSERGLYVALGLNALA
41   LEUPROLEUVALTRPASPPROALATHRTHR
42   LYSALAVAL

Entity 3, CAM - C10 H16 O - 152.233 Da.

1   CAM

Entity 2, PROTOPORPHYRIN IX CONTAINING FE - C34 H32 Fe N4 O4 - 616.487 Da.

1   HEM

Samples:

sample_1: cytochrome P450cam, [U-100% 13C; U-100% 15N; U-80% 2H], 0.4 ± .03 mM; H2O 90%; D2O 10%; CYP101A1 0.4 mM; CAM 3 mM; KCl 100 mM

sample_2: cytochrome P450cam, [U-15N], 0.4 ± 0.02 mM; H2O 90%; D2O 10%; CYP101A1 0.4 mM; CAM 3 mM; KCl 100 mM; C12E5/hexanol 5%

sample_3: cytochrome P450cam, [U-15N], 0.4 ± 0.02 mM; H2O 90%; D2O 10%; CYP101A1 0.4 mM; CAM 3 mM; KCl 100 mM; pf1 8 mg/mL

sample_conditions_1: ionic strength: 100 mM; pH: 7.4; pressure: 1 atm; temperature: 298 K

sample_conditions_2: ionic strength: 100 mM; pH: 7.4; pressure: 1 atm; temperature: 298 K

sample_conditions_3: ionic strength: 100 mM; pH: 7.4; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
3D HNCAsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
2D 1H-15N TROSY-semiTROSYsample_2anisotropicsample_conditions_2
2D 1H-15N TROSY-semiTROSYsample_3anisotropicsample_conditions_3

Software:

AMBER v10, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm - refinement

NMR spectrometers:

  • Bruker Avance 800 MHz

Related Database Links:

BMRB 16753 19038 19740 19763
PDB
DBJ BAN13286
GB AAA25760
REF WP_032492633 YP_009083112
SP P00183

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts