MolNFT v1 · #134630 · protein

Discovery of a potent cyclophilin inhibitor (compound 8) based on structural simplification of sanglifehrin a

5TA4 · Peptidyl-prolyl cis-trans isomerase a: “Discovery of a potent cyclophilin inhibitor (compound 8) based on structural simplification of sanglifehrin a”. X-ray diffraction, 2 ligands (838, SO4), 1 pocket (best druggability 0.37).…

PDB: 5TA4
Type: protein
Length: 164 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Peptidyl-prolyl cis-trans isomerase a
EC: 5.2.1.8
UniProt: P62937
Ligands: 838, SO4
Pockets: 1 · best druggability 0.37

Structure

x-ray diffraction · 1 distinct chain · 14% helix, 31% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Peptidyl-prolyl cis-trans isomerase a (EC 5.2.1.8)	protein	164	14% helix, 31% strand	P62937

Ligands and binding sites

838 · 18-methoxy-2,11,17-trimethyl-14-(propan-2-yl)-3-oxa-9, 12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone · ligand · chains A
SO4 · Sulfate ion · ion · 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	102	0.37	0.75	23	838

Compared structures

5TA4 · Discovery of a Potent Cyclophilin Inhibitor (Compound 8) based on Structural… · 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 P62937
Elsewhere: RCSB PDB 5TA4 · PDBe 5TA4 · UniProt P62937

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