MolNFT v1 · #181172 · protein

A highly specific inhibitor of integrin alpha-V beta-6 with a disulfide

7LMX · Integrin inhibitor: “A highly specific inhibitor of integrin alpha-V beta-6 with a disulfide”. X-ray diffraction, 3 pockets (best druggability 0.58). MolNFT v1 #181172 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 7LMX
Type: protein
Length: 222 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Integrin inhibitor
Pockets: 3 · best druggability 0.58

Structure

x-ray diffraction · 3 distinct chains · 39% helix, 33% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Integrin inhibitor	protein	75	39% helix, 32% strand	—
B	Integrin inhibitor	protein	73	40% helix, 32% strand	—
C	Integrin inhibitor	protein	74	39% helix, 35% strand	—

Pockets

3 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	289	0.58	0.77	36	empty
2	85	0.51	0.84	19	empty
3	50	0.27	0.75	12	empty

Interfaces

3 interfaces between chains.

A–C · 486 Å² buried · 5 hydrogen bonds · protein-protein
A–B · 419 Å² buried · 5 hydrogen bonds · protein-protein
B–C · 147 Å² buried · 3 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 3 disulfide (disulfide).

Compared structures

7LMX · A highly specific inhibitor of integrin alpha-V beta-6 with a disulfide · 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
Elsewhere: RCSB PDB 7LMX · PDBe 7LMX

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