MolNFT v1 · #59194 · protein

Lfa-1 I domain bound to inhibitors

3BQN · Integrin alpha-L: “Lfa-1 I domain bound to inhibitors”. X-ray diffraction, 1 ligand (BQN), 2 pockets (best druggability 0.72). MolNFT v1 #59194 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3BQN
Type: protein
Length: 364 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Integrin alpha-L
UniProt: P20701
Ligands: BQN
Pockets: 2 · best druggability 0.72

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 25% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
B, C	Integrin alpha-L	protein	182	39% helix, 25% strand	P20701

Ligands and binding sites

BQN · 4-{(2E)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl}morpholine · ligand · 2 copies · chains B, C

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	285	0.72	0.85	27	BQN
2	254	0.69	0.84	27	BQN

Interfaces

1 interface between chains.

B–C · 972 Å² buried · 19 hydrogen bonds · protein-protein

Compared structures

3BQN · LFA-1 I domain bound to inhibitors · the same entry in another collection · chain B against B, TM-score 1.00
P20701 · AlphaFold monomer V2.0 prediction for integrin alpha-L (P20701) · a predicted model of the same protein · chain B 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 3BQN · PDBe 3BQN · UniProt P20701

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