MolNFT v1 · #10859 · protein

Crystal structure analysis of the FKBP12 complexed with 000308 small molecule

1J4I: “Crystal structure analysis of the FKBP12 complexed with 000308 small molecule”. X-ray diffraction, 1 ligand (TST), 1 pocket (best druggability 0.41). MolNFT v1 #10859 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1J4I
Type: protein
Length: 107 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: FKBP12
EC: 5.2.1.8
UniProt: P62942
Ligands: TST
Pockets: 1 · best druggability 0.41

Structure

x-ray diffraction · 1 distinct chain · 15% helix, 39% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	FKBP12 (EC 5.2.1.8)	protein	107	15% helix, 39% strand	P62942

Ligands and binding sites

TST · 4-methyl-2-{[4-(toluene-4-sulfonyl)-thiomorpholine-3-carbonyl]-amino}-pentanoic acid · ligand · 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	80	0.41	0.78	14	TST

Compared structures

1J4I · crystal structure analysis of the FKBP12 complexed with 000308 small molecule · the same entry in another collection · chain A against A, TM-score 1.00
P62942 · AlphaFold monomer V2.0 prediction for peptidyl-prolyl cis-trans isomerase FKBP1A (P62942) · a predicted model of the same protein · chain A against A, TM-score 0.99

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 P62942
Elsewhere: RCSB PDB 1J4I · PDBe 1J4I · UniProt P62942

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