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New pharmacophore for serine protease inhibition revealed by crystal structure of human urokinase-type plasminogen activator complexed with a cyclic peptidyl inhibitor, upain-1

Analyse New pharmacophore for serine protease inhibition revealed by crystal structure… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 2NWN
Type: protein
Length: 252 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Plasminogen activator, urokinase; Upain-1
UniProt: Q53XS3
Pockets: 1 · best druggability 0.34

Structure

x-ray diffraction · 2 distinct chains · 10% helix, 38% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Plasminogen activator, urokinase	protein	240	10% helix, 40% strand	Q53XS3
B	Upain-1	protein	12	0% helix, 0% strand	—

Pockets

1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	108	0.34	0.73	22	empty

Interfaces

1 interface between chains.

A–B · 741 Å² buried · 25 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide (disulfide).

Compared structures

2NWN · New Pharmacophore for Serine Protease Inhibition Revealed by Crystal Structure of Human… · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt Q53XS3
Elsewhere: RCSB PDB 2NWN · PDBe 2NWN · UniProt Q53XS3

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