BMRB: 17415

Reduced and CO-bound cytochrome P450cam (CYP101A1)

Authors

Pochapsky, T.C., Pochapsky, S.S., Dang, M., Asciutto, E., Madura, J.

Assembly

cytochrome P450cam

Entity

1. cytochrome P450cam, entity 1 (polymer), 413 monomers, 46436.37 Da Detail

TETIQSNANL APLPPHVPEH LVFDFDMYNP SNLSAGVQEA WAVLQESNVP DLVWTRCNGG HWIATRGQLI REAYEDYRHF SSECPFIPRE AGEAYDFIPT SMDPPEQRQF RALANQVVGM PVVDKLENRI QELACSLIES LRPQGQCNFT EDYAEPFPIR IFMLLAGLPE EDIPHLKYLT DQMTRPDGSM TFAEAKEALY DYLIPIIEQR RQKPGTDAIS IVANGQVNGR PITSDEAKRM CGLLLVGGLD TVVNFLSFSM EFLAKSPEHR QELIERPERI PAACEELLRR FSLVADGRIL TSDYEFHGVQ LKKGDQILLP QMLSGLDERE NACPMHVDFS RQKVSHTTFG HGSHLCLGQH LARREIIVTL KEWLTRIPDF SIAPGAQIQH KSGIVSGVQA LPLVWDPATT KAV

2. HEM (non-polymer), 616.487 Da
3. CAM (non-polymer), 152.233 Da

Total weight

47205.094 Da

Max. entity weight

46436.37 Da

Source organism

Pseudomonas putida

Exptl. method

solution NMR

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 86.2 %, Completeness: 34.9 %, Completeness (bb): 58.1 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	34.9 % (1685 of 4822)	24.5 % (616 of 2512)	39.8 % (750 of 1886)	75.2 % (319 of 424)
Backbone	58.1 % (1405 of 2418)	48.2 % (396 of 821)	57.3 % (696 of 1214)	81.7 % (313 of 383)
Sidechain	20.5 % (571 of 2792)	13.1 % (221 of 1691)	32.4 % (343 of 1060)	17.1 % (7 of 41)
Aromatic	2.7 % (10 of 364)	3.8 % (7 of 182)	0.0 % (0 of 177)	60.0 % (3 of 5)
Methyl	22.4 % (105 of 468)	19.7 % (46 of 234)	25.2 % (59 of 234)

1. entity 1

TETIQSNANL APLPPHVPEH LVFDFDMYNP SNLSAGVQEA WAVLQESNVP DLVWTRCNGG HWIATRGQLI REAYEDYRHF SSECPFIPRE AGEAYDFIPT SMDPPEQRQF RALANQVVGM PVVDKLENRI QELACSLIES LRPQGQCNFT EDYAEPFPIR IFMLLAGLPE EDIPHLKYLT DQMTRPDGSM TFAEAKEALY DYLIPIIEQR RQKPGTDAIS IVANGQVNGR PITSDEAKRM CGLLLVGGLD TVVNFLSFSM EFLAKSPEHR QELIERPERI PAACEELLRR FSLVADGRIL TSDYEFHGVQ LKKGDQILLP QMLSGLDERE NACPMHVDFS RQKVSHTTFG HGSHLCLGQH LARREIIVTL KEWLTRIPDF SIAPGAQIQH KSGIVSGVQA LPLVWDPATT KAV

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 7.4 (±0.1), Details 0.4 mM reduced-CO-bound CYP101A1, 3 mM CAM, pH 7.4 TrisHCl buffer, 100 mM KCl

#	Name	Isotope labeling	Type	Concentration
1	cytochrome P450cam	[U-100% 13C; U-100% 15N; U-80% 2H]		0.4 (±0.03) mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %
4	CYP101A1	natural abundance		0.4 mM
5	CAM	natural abundance		3 mM
6	KCl	natural abundance		100 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 7.4 (±0.1), Details Same as sample_1, except 5% nematic phase C12E5/hexanol added for alignment

#	Name	Isotope labeling	Type	Concentration
7	cytochrome P450cam	[U-15N]		0.4 (±0.02) mM
8	H2O	natural abundance		90 %
9	D2O	natural abundance		10 %
10	CYP101A1	natural abundance		0.4 mM
11	CAM	natural abundance		3 mM
12	KCl	natural abundance		100 mM
13	C12E5/hexanol	natural abundance		5 %

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 7.4 (±0.1), Details Same as sample_1, except 8 mg/mL pf1 phage added

#	Name	Isotope labeling	Type	Concentration
14	cytochrome P450cam	[U-15N]		0.4 (±0.02) mM
15	H2O	natural abundance		90 %
16	D2O	natural abundance		10 %
17	CYP101A1	natural abundance		0.4 mM
18	CAM	natural abundance		3 mM
19	KCl	natural abundance		100 mM
20	pf1	natural abundance		8 mg/mL

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Calculated from 1 models in PDB: 2LQD, Strand ID: A Detail

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Release date

2011-02-22

Citation

Experimentally restrained molecular dynamics simulations for characterizing the open states of cytochrome P450cam
Asciutto, E.K., Dang, M., Pochapsky, S., Madura, J.D., Pochapsky, T.C.
Biochemistry (2011), 50, 1664-1671, PubMed 21265500 , DOI 10.1021/bi101820d , Abstract

Related entities 1. cytochrome P450cam, entity 1, : 1 : 44 : 13 : 41 : 42 entities Detail

Interaction partners 1. cytochrome P450cam, entity 1, : 1 interactors Detail

Experiments performed 6 experiments Detail