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BMRB: 4230

1BUQ

Solution Structure of delta-5-3-Ketosteroid Isomerase Complexed with the Steroid 19-Nortestosterone- Hemisuccinate

Authors

Massiah, M.A., Abeygunawardana, C., Gittis, A.G., Mildvan, A.S.

Assembly

3-ketosteroid isomerase-19-nortestosterone-hemisuccinate

Entity

1. 3-ketosteroid isomerase-19-nortestosterone-hemisuccinate (polymer, Thiol state: not present), 125 monomers, 13639.74 × 2 Da Detail

MNTPEHMTAV VQRYVAALNA GDLDGIVALF ADDATVEDPV GSEPRSGTAA IREFFANSLK LPLAVELTQE VRAVANEAAF AFTVSFEFQG RKTVVAPIXH FRFNGAGKVV SMRALFGEKN IHAGA

Total weight

27279.48 Da

Max. entity weight

13639.74 Da

Source organism

Comamonas testosteroni

Exptl. method

NMR

Refine. method

DISTANCE GEOMETRY, SIMULATED ANNEALING AND REFINEMENT CALCULATIONS

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.2 %, Completeness: 87.0 %, Completeness (bb): 96.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	87.0 % (1198 of 1377)	86.6 % (607 of 701)	85.2 % (467 of 548)	96.9 % (124 of 128)
Backbone	96.6 % (709 of 734)	95.6 % (241 of 252)	97.2 % (353 of 363)	96.6 % (115 of 119)
Sidechain	79.4 % (602 of 758)	81.5 % (366 of 449)	75.7 % (227 of 300)	100.0 % (9 of 9)
Aromatic	24.2 % (29 of 120)	48.3 % (29 of 60)	0.0 % (0 of 60)
Methyl	98.1 % (157 of 160)	96.2 % (77 of 80)	100.0 % (80 of 80)

1. 3-ketosteroid isomerase-19-nortestosterone-hemisuccinate

MNTPEHMTAV VQRYVAALNA GDLDGIVALF ADDATVEDPV GSEPRSGTAA IREFFANSLK LPLAVELTQE VRAVANEAAF AFTVSFEFQG RKTVVAPIXH FRFNGAGKVV SMRALFGEKN IHAGA

Show sample condition

Sample

Pressure 1 atm, Temperature 310 (±1) K, pH 7.2 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	3-ketosteroid isomerase-19-nortestosterone-hemisuccinate	[U-99% 13C; U-99% 15N]		0.7 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	0.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: -0.1 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	0.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: -0.1 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	0.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: -0.1 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	0.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: 0.04 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 15 models in PDB: 1BUQ, Strand ID: A, B Detail

Release date

2007-07-12

Citation 1

Solution structure of Delta 5-3-ketosteroid isomerase complexed with the steroid 19-nortestosterone hemisuccinate
Massiah, M.A., Abeygunawardana, C., Gittis, A.G., Mildvan, A.S.
Biochemistry (1998), 37, 14701-14712, PubMed 9778345 , DOI 10.1021/bi981447b , Abstract

Show more 1 citaion

Citation 2

NMR View: A computer program for the visualization and analysis of NMR data
J. Biomol. NMR (1994), 4, 603-614, PubMed 22911360 , DOI 10.1007/BF00404272 , Abstract

Hide non-primary 1 citaion

Related entities 1. 3-ketosteroid isomerase-19-nortestosterone-hemisuccinate, : 1 : 104 entities Detail

Experiments performed 14 experiments Detail

1 2D NOESY