MolNFT v1 · #113633 · protein

Ticagrelor antidote candidate MEDI2452 in complex with ticagrelor

5ALB · MEDI2452 heavy chain: “Ticagrelor antidote candidate MEDI2452 in complex with ticagrelor”. X-ray diffraction, 1 ligand (TIQ), 4 pockets (best druggability 0.69). MolNFT v1 #113633 on GenesisL1: 3D structure, binding sites and…

PDB: 5ALB
Type: protein
Length: 438 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: MEDI2452 heavy chain; MEDI2452 light chain
Ligands: TIQ
Pockets: 4 · best druggability 0.69

Structure

x-ray diffraction · 2 distinct chains · 8% helix, 50% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
H	MEDI2452 heavy chain	protein	228	7% helix, 50% strand	—
L	MEDI2452 light chain	protein	210	9% helix, 50% strand	—

Ligands and binding sites

TIQ · Ticagrelor · ligand · chains H, L

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

Pockets

4 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	193	0.69	0.87	35	TIQ
2	424	0.55	0.73	52	empty
3	103	0.37	0.75	25	empty
4	80	0.35	0.76	23	empty

Interfaces

1 interface between chains.

H–L · 1789 Å² buried · 14 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 disulfide (disulfide).

Compared structures

5ALB · Ticagrelor antidote candidate MEDI2452 in complex with ticagrelor · the same entry in another collection · chain H against H, 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 5ALB · PDBe 5ALB

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