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BMRB: 4364

1SLM

Dynamics of Stromelysin/Inhibitor Interactions Studied by 15N NMR Relaxation Measurements: Comparison of Ligand Binding to the S1-S3 and S1-S3PSubsites

Authors

Yuan, P., Marshall, V.P., Petzold, G.L., Poorman, R.A., Stockman, B.J.

Assembly

stromelysin-ligand complexes

Entity

1. stromelysin (polymer, Thiol state: not present), 166 monomers, 18572.38 Da Detail

PKWRKTHLTY RIVNYPPDLP KDAVDSAVEK ALKVWEEVTP LTFSRLYEGE ADIMISFAVR EHGDFYPFDG PGNVLAHAYA PGPGINGDAH FDDDEQWTKD TTGTNLFLVA AHEIGHSLGL FHSANTEALM YPLYHSLTDL TRFRLSQDDI NGIQSLYGPP PDSPET

2. PNU (non-polymer), 306.771 Da

Total weight

18879.152 Da

Max. entity weight

18572.38 Da

Source organism

Homo sapiens

Exptl. method

NMR

Data set

assigned_chemical_shifts, heteronucl_NOEs, heteronucl_T1_relaxation, heteronucl_T2_relaxation, order_parameters

Chem. Shift Complete

Sequence coverage: 96.4 %, Completeness: 39.3 %, Completeness (bb): 68.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	39.3 % (749 of 1905)	33.5 % (328 of 980)	36.5 % (278 of 761)	87.2 % (143 of 164)
Backbone	68.4 % (662 of 968)	77.3 % (255 of 330)	54.3 % (264 of 486)	94.1 % (143 of 152)
Sidechain	16.9 % (184 of 1091)	11.2 % (73 of 650)	25.9 % (111 of 429)	0.0 % (0 of 12)
Aromatic	5.7 % (12 of 212)	6.6 % (7 of 106)	4.9 % (5 of 103)	0.0 % (0 of 3)
Methyl	14.9 % (26 of 174)	13.8 % (12 of 87)	16.1 % (14 of 87)

1. stromelysin

PKWRKTHLTY RIVNYPPDLP KDAVDSAVEK ALKVWEEVTP LTFSRLYEGE ADIMISFAVR EHGDFYPFDG PGNVLAHAYA PGPGINGDAH FDDDEQWTKD TTGTNLFLVA AHEIGHSLGL FHSANTEALM YPLYHSLTDL TRFRLSQDDI NGIQSLYGPP PDSPET

Show sample condition

Sample

Temperature 300 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	stromelysin	[U-15N]	0.9 mM
2	(2S)-N-methyl-3-(2,3,4,5,6-pentafluorophenyl)-2-({[(5-thioxo-4,5-dihydro- 1,3,4-thiadiazol-2-yl)amino]carbonyl}amino)propanamide		0.9 mM
3	imidazole	[U-2H]	10 mM
4	CaCl2		2.5 mM
5	ZnCl2		5 uM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	TMS	methyl protons	0.0 ppm	null	indirect	0.25145
¹H	H2O	protons	4.7 ppm	null	direct	0.0
¹⁵N	TMS	methyl protons	0.0 ppm	null	indirect	0.1013291

Referencing offset: 2.38 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	TMS	methyl protons	0.0 ppm	null	indirect	0.25145
¹H	H2O	protons	4.7 ppm	null	direct	0.0
¹⁵N	TMS	methyl protons	0.0 ppm	null	indirect	0.1013291

Referencing offset: 2.38 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	TMS	methyl protons	0.0 ppm	null	indirect	0.25145
¹H	H2O	protons	4.7 ppm	null	direct	0.0
¹⁵N	TMS	methyl protons	0.0 ppm	null	indirect	0.1013291

Referencing offset: 0.08 ppm, Outliers: 1 Detail

Heteronucl. T₁

138 T₁ values in 1 lists
Coherence Sz, Field strength (¹H) 600 MHz, Temperature 300 K, pH 6.5 Detail

Heteronucl. T₂

138 T₂ values in 1 lists
Coherence S(+,-), Field strength (¹H) 600 MHz, Temperature 300 K, pH 6.5 Detail

Heteronucl. NOE

138 NOE values in 1 lists
Value type relative intensities, Field strength (¹H) 600 MHz, Temperature 300 K, pH 6.5 Detail

Heteronucl. T₁/T₂

138 T₁/T₂ values in 1 lists
Field strength (¹H) 600 MHz, Temperature 300 K, pH 6.5 Detail

Order parameters

138 S² values in 1 lists
Temperature 300 K, pH 6.5 Detail

Release date

2000-11-29

Citation

Dynamics of stromelysin/inhibitor interactions studied by 15N NMR relaxation measurements: comparison of ligand binding to the S1-S3 and S'1-S'3 subsites
Yuan, P., Marshall, V.P., Petzold, G.L., Poorman, R.A., Stockman, B.J.
J. Biomol. NMR (1999), 15, 55-64, PubMed 10549133 , Abstract

Related entities 1. stromelysin, : 1 : 44 : 233 entities Detail

Interaction partners 1. stromelysin, : 2 interactors Detail

More details for 2 interactors identified by 2 citations

Experiments performed 10 experiments Detail

1 3D 1H-15N NOESY-HMQC