BMRB Entry 5583
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR5583
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Title: NMR structure of P41icf, a potent inhibitor of human cathepsin L PubMed: 12568610
Deposition date: 2002-11-06 Original release date: 2003-05-14
Authors: Chiva, C.; Barthe, P.; Codina, A.; Giralt, E.
Citation: 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.. "Synthesis and NMR Structure of P41icf, a Potent Inhibitor of Human Cathepsin L" J. Am. Chem. Soc. 125, 1508-1517 (2003).
Assembly members:
MHC CLASS II-ASSOCIATED P41 INVARIANT CHAIN FRAGMENT (P41icf), polymer, 65 residues, 7246 Da.
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
MHC CLASS II-ASSOCIATED P41 INVARIANT CHAIN FRAGMENT (P41icf): LTKCQEEVSHIPAVHPGSFR
PKCDENGNYLPLQCYGSIGY
CWCVFPNGTEVPNTRSRGHH
NCSES
- assigned_chemical_shifts
- coupling_constants
| Data type | Count |
| 1H chemical shifts | 383 |
| coupling constants | 42 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | MHC CLASS II-ASSOCIATED P41 INVARIANT CHAIN FRAGMENT | 1 |
Entities:
Entity 1, MHC CLASS II-ASSOCIATED P41 INVARIANT CHAIN FRAGMENT 65 residues - 7246 Da.
| 1 | LEU | THR | LYS | CYS | GLN | GLU | GLU | VAL | SER | HIS | ||||
| 2 | ILE | PRO | ALA | VAL | HIS | PRO | GLY | SER | PHE | ARG | ||||
| 3 | PRO | LYS | CYS | ASP | GLU | ASN | GLY | ASN | TYR | LEU | ||||
| 4 | PRO | LEU | GLN | CYS | TYR | GLY | SER | ILE | GLY | TYR | ||||
| 5 | CYS | TRP | CYS | VAL | PHE | PRO | ASN | GLY | THR | GLU | ||||
| 6 | VAL | PRO | ASN | THR | ARG | SER | ARG | GLY | HIS | HIS | ||||
| 7 | ASN | CYS | SER | GLU | SER |
Samples:
sample_1: MHC CLASS II-ASSOCIATED P41 INVARIANT CHAIN FRAGMENT (P41icf) 1 mM; phosphate_buffer 20 mM; NaN3 0.01 mM; H20 85%; D2O 15%
sample_cond_1: pH: 5.7; temperature: 288 K; pressure: 1 atm
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| DQF-COSY | not available | not available | not available |
| 2D TOCSY | not available | not available | not available |
| 2D NOESY | not available | not available | not available |
Software:
NMRPipe - processing
NMRview - data analysis
DYANA v1.5 - structure solution
AMBER v5.0 - refinement
NMR spectrometers:
- Bruker DRX 600 MHz
Related Database Links:
| PDB | |
| DBJ | BAG60210 |
| GB | AAA35996 EAW61731 |
| REF | NP_001020330 XP_003266686 XP_003829068 XP_004042860 XP_008986092 |
| SP | P04233 |
| AlphaFold | P04233 |