BMRB: 5583

NMR structure of P41icf, a potent inhibitor of human cathepsin L

Authors

Chiva, C., Barthe, P., Codina, A., Giralt, E.

Assembly

MHC CLASS II-ASSOCIATED P41 INVARIANT CHAIN FRAGMENT (P41icf)

Entity

1. MHC CLASS II-ASSOCIATED P41 INVARIANT CHAIN FRAGMENT (P41icf) (polymer, Thiol state: all disulfide bound), 65 monomers, 7251.999 Da Detail

LTKCQEEVSH IPAVHPGSFR PKCDENGNYL PLQCYGSIGY CWCVFPNGTE VPNTRSRGHH NCSES

Formula weight

7251.999 Da

Entity Connection

disulfide 3 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS4:SG	1:CYS23:SG
2	disulfide	sing	1:CYS34:SG	1:CYS41:SG
3	disulfide	sing	1:CYS43:SG	1:CYS62:SG

Source organism

Homo sapiens

Exptl. method

NMR

Refine. method

torsion angle dynamics and simulated annealing with restrained molecular dynamics

Data set

assigned_chemical_shifts, coupling_constants

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 89.5 %, Completeness (bb): 99.2 % Detail

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Polymer type: polypeptide(L)

	Total	1H
All	89.5 % (341 of 381)	89.5 % (341 of 381)
Backbone	99.2 % (129 of 130)	99.2 % (129 of 130)
Sidechain	84.5 % (212 of 251)	84.5 % (212 of 251)
Aromatic	72.2 % (26 of 36)	72.2 % (26 of 36)
Methyl	90.9 % (20 of 22)	90.9 % (20 of 22)

1. MHC CLASS II-ASSOCIATED P41 INVARIANT CHAIN FRAGMENT (P41icf)

LTKCQEEVSH IPAVHPGSFR PKCDENGNYL PLQCYGSIGY CWCVFPNGTE VPNTRSRGHH NCSES

Show sample condition

Sample

Pressure 1 atm, Temperature 288 (±0.1) K, pH 5.7 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	MHC CLASS II-ASSOCIATED P41 INVARIANT CHAIN FRAGMENT (P41icf)			1 mM
2	phosphate_buffer			20 mM
3	NaN3			0.01 mM
4	H20			85 %
5	D2O			15 %

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Calculated from 30 models in PDB: 1L3H, Strand ID: A Detail

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Coupling constant

42 J values in 1 lists
Pressure 1 atm, Temperature 288 (±0.1) K, pH 5.7 (±0.2) Detail

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Pressure 1 atm, Temperature 288 (±0.1) K, pH 5.7 (±0.2)

List #1 J_values_set_1

Release date

2003-05-13

Citation

Synthesis and NMR structure of p41icf, a potent inhibitor of human cathepsin L
Chiva, C., Barthe, P., Codina, A., Gairi, M., Molina, F., Granier, C., Pugniere, M., Inui, T., Nishio, H., Nishiuchi, Y., Kimura, T., Sakakibara, S., Albericio, F., Giralt, E.
J. Am. Chem. Soc. (2003), 125, 1508-1517, PubMed 12568610 , DOI 10.1021/ja0207908 , Abstract

Related entities 1. MHC CLASS II-ASSOCIATED P41 INVARIANT CHAIN FRAGMENT (P41icf), : 1 : 3 : 69 entities Detail

Interaction partners 1. MHC CLASS II-ASSOCIATED P41 INVARIANT CHAIN FRAGMENT (P41icf), : 56 interactors Detail

Experiments performed 3 experiments Detail