MolNFT v1 · #173001 · protein

Structure of atsi with bovine trypsin

7AL8 · Cationic trypsin: “Structure of atsi with bovine trypsin”. X-ray diffraction, 2 ligands (CA, SO4), 20 pockets (best druggability 0.81). MolNFT v1 #173001 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 7AL8
Type: protein
Length: 2,320 residues
Chains: 16
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cationic trypsin; TRYPSIN/SUBTILISIN inhibitor
EC: 3.4.21.4
UniProt: P00760, P80211
Ligands: CA, SO4
Pockets: 20 · best druggability 0.81

Structure

x-ray diffraction · 2 distinct chains · 13% helix, 34% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
U, B, E, H, K, N, Q, T	Cationic trypsin (EC 3.4.21.4)	protein	223	10% helix, 35% strand	P00760
X, C, F, I, L, O, R, V	TRYPSIN/SUBTILISIN inhibitor	protein	67	21% helix, 30% strand	P80211

Ligands and binding sites

CA · Calcium ion · metal · 4 copies · chains E, H, Q, T
SO4 · Sulfate ion · ion · 25 copies · chains U, K, X, B, N, C, E, F, R, H, I, V, L, O, Q, T

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

Pockets

20 pockets found on a 1 Å grid, 16 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1067	0.81	0.82	74	SO4
2	1066	0.81	0.82	73	SO4
3	790	0.77	0.81	85	SO4
4	743	0.75	0.80	78	empty
5	164	0.74	0.91	25	empty

Interfaces

30 interfaces between chains.

K–L · 861 Å² buried · 20 hydrogen bonds · protein-protein
T–V · 857 Å² buried · 18 hydrogen bonds · protein-protein
N–O · 836 Å² buried · 15 hydrogen bonds · protein-protein
E–F · 826 Å² buried · 19 hydrogen bonds · protein-protein
U–X · 825 Å² buried · 18 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 56 disulfide (disulfide).

Compared structures

7AL8 · Structure of ATSI with bovine trypsin · the same entry in another collection · chain L against L, 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 P00760
Every structure of UniProt P80211
Elsewhere: RCSB PDB 7AL8 · PDBe 7AL8 · UniProt P00760 · UniProt P80211

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