MolNFT v1 · #83398 · protein

Structure of PIN1 complex with 18-crown-6

3WH0 · Peptidyl-prolyl cis-trans isomerase nima-interacting 1: “Structure of PIN1 complex with 18-crown-6”. X-ray diffraction, 2 ligands (O4B, SO4), 1 pocket (best druggability 0.31). MolNFT v1 #83398 on GenesisL1: 3D structure, binding…

PDB: 3WH0
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: O4B, SO4
Pockets: 1 · best druggability 0.31

Structure

x-ray diffraction · 1 distinct chain · 27% helix, 28% 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	27% helix, 28% strand	Q13526

Ligands and binding sites

O4B · 1,4,7,10,13,16-hexaoxacyclooctadecane · ligand · 2 copies · chains A
SO4 · Sulfate ion · ion · chains A
DTT · 2,3-dihydroxy-1,4-dithiobutane · 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	14	SO4, DTT

Compared structures

3WH0 · Structure of Pin1 Complex with 18-crown-6 · 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 3WH0 · PDBe 3WH0 · UniProt Q13526

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