MolNFT v1 · #63352 · protein

Crystal structure of wild type LFA1 I domain complexed with isoflurane

3F78 · Integrin alpha-L: “Crystal structure of wild type LFA1 I domain complexed with isoflurane”. X-ray diffraction, 2 ligands (ICF, MG), 4 pockets (best druggability 0.70). MolNFT v1 #63352 on GenesisL1: 3D structure, binding sites and…

PDB: 3F78
Type: protein
Length: 540 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Integrin alpha-L
UniProt: P20701
Ligands: ICF, MG
Pockets: 4 · best druggability 0.70

Structure

x-ray diffraction · 1 distinct chain · 41% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C	Integrin alpha-L	protein	180	41% helix, 23% strand	P20701

Ligands and binding sites

ICF · 1-chloro-2,2,2-trifluoroethyl difluoromethyl ether · ligand · 2 copies · chains A, B
MG · Magnesium ion · metal · chains C
GOL · Glycerol · additive · 4 copies · chains A, B, C

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

Pockets

4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1104	0.70	0.74	69	empty
2	53	0.69	0.97	13	ICF
3	50	0.66	0.95	13	ICF
4	316	0.56	0.76	30	empty

Interfaces

3 interfaces between chains.

A–B · 551 Å² buried · 11 hydrogen bonds · protein-protein
B–C · 134 Å² buried · 0 hydrogen bonds · protein-protein
A–C · 85 Å² buried · 1 hydrogen bond · protein-protein

Compared structures

3F78 · Crystal structure of wild type LFA1 I domain complexed with isoflurane · the same entry in another collection · chain A against A, TM-score 1.00
P20701 · AlphaFold monomer V2.0 prediction for integrin alpha-L (P20701) · a predicted model of the same protein · chain A against A, TM-score 0.98

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 P20701
Elsewhere: RCSB PDB 3F78 · PDBe 3F78 · UniProt P20701

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