MolNFT v1 · #73156 · protein

Human PIN1 complexed with reduced amide inhibitor

3NTP · Peptidyl-prolyl cis-trans isomerase nima-interacting 1: “Human PIN1 complexed with reduced amide inhibitor”. X-ray diffraction, 1 ligand (RZD), 2 pockets (best druggability 0.38). MolNFT v1 #73156 on GenesisL1: 3D structure, binding…

PDB: 3NTP
Type: protein
Length: 147 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: RZD
Pockets: 2 · best druggability 0.38

Structure

x-ray diffraction · 1 distinct chain · 27% 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	147	27% helix, 26% strand	Q13526

Ligands and binding sites

RZD · (2R)-2-(acetylamino)-3-[(2S)-2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}pyrrolidin-1-yl]propyl dihydrogen phosphate · ligand · chains A
PE8 · 3,6,9,12,15,18,21-heptaoxatricosane-1,23-diol · additive · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	84	0.38	0.76	18	RZD
2	57	0.30	0.75	16	empty

Compared structures

3NTP · Human Pin1 complexed with reduced amide inhibitor · 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 3NTP · PDBe 3NTP · UniProt Q13526

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