MolNFT v1 · #68921 · protein

Structure-guided design of alpha-amino acid-derived PIN1 inhibitors

3KAD · Peptidyl-prolyl cis-trans isomerase nima-interacting 1: “Structure-guided design of alpha-amino acid-derived PIN1 inhibitors”. X-ray diffraction, 1 ligand (4C0), 1 pocket (best druggability 0.31). MolNFT v1 #68921 on GenesisL1: 3D…

PDB: 3KAD
Type: protein
Length: 145 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Peptidyl-prolyl cis-trans isomerase nima-interacting 1
EC: 5.2.1.8
UniProt: Q13526
Ligands: 4C0
Pockets: 1 · best druggability 0.31

Structure

x-ray diffraction · 1 distinct chain · 26% helix, 26% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Peptidyl-prolyl cis-trans isomerase nima-interacting 1 (EC 5.2.1.8)	protein	145	26% helix, 26% strand	Q13526

Ligands and binding sites

4C0 · 3-(1H-benzimidazol-2-yl)-N-(3-phenylpropanoyl)-D-alanine · ligand · chains A
12P · Dodecaethylene glycol · additive · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

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	58	0.31	0.75	19	12P

Compared structures

3KAD · Structure-guided design of alpha-amino acid-derived Pin1 inhibitors · 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 Q13526
Elsewhere: RCSB PDB 3KAD · PDBe 3KAD · UniProt Q13526

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.