MolNFT v1 · #24456 · protein

Bovine thrombin--BM14.1248 complex

1UVT: “Bovine thrombin--BM14.1248 complex”. X-ray diffraction, 1 ligand (I48), 2 pockets (best druggability 0.54). MolNFT v1 #24456 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1UVT
Type: protein
Length: 272 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Thrombin
EC: 3.4.21.5
UniProt: P00735
Ligands: I48
Pockets: 2 · best druggability 0.54

Structure

x-ray diffraction · 2 distinct chains · 13% helix, 32% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
L	Thrombin (EC 3.4.21.5)	protein	25	32% helix, 0% strand	P00735
H	Thrombin (EC 3.4.21.5)	protein	247	11% helix, 35% strand	P00735

Ligands and binding sites

I48 · N-{3-methyl-5-[2-(pyridin-4-ylamino)-ethoxy]-phenyl}-benzenesulfonamide · ligand · chains H

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	223	0.54	0.77	40	I48
2	81	0.38	0.77	16	empty

Interfaces

1 interface between chains.

L–H · 1120 Å² buried · 17 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 disulfide (disulfide).

Compared structures

1UVT · Bovine thrombin--BM14.1248 complex · 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
Every structure of UniProt P00735
Elsewhere: RCSB PDB 1UVT · PDBe 1UVT · UniProt P00735

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