MolNFT v1 · #125202 · protein

Crystal structure of a clostripain (BT_0727) from bacteroides thetaiotaomicron atcc 29148 in complex with peptide inhibitor btn- vltk-aomk

5L20 · Clostripain-related protein: “Crystal structure of a clostripain (BT_0727) from bacteroides thetaiotaomicron atcc 29148 in complex with…”. X-ray diffraction, 2 ligands (BTN, CKC), 2 pockets (best druggability 0.52). MolNFT v1…

PDB: 5L20
Type: protein
Length: 342 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Clostripain-related protein; Peptide inhibitor btn-vltk-aomk
UniProt: Q8A9T8
Ligands: BTN, CKC
Pockets: 2 · best druggability 0.52

Structure

x-ray diffraction · 3 distinct chains · 37% helix, 26% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Clostripain-related protein	protein	116	25% helix, 41% strand	Q8A9T8
B	Clostripain-related protein	protein	223	43% helix, 18% strand	Q8A9T8
C	Peptide inhibitor btn-vltk-aomk	protein	3	0% helix, 0% strand	—

Ligands and binding sites

BTN · Biotin · ligand · chains C
CKC · (3S)-3,7-diaminoheptan-2-one · ligand · chains A, 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, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	108	0.52	0.82	27	CKC
2	77	0.39	0.78	14	empty

Interfaces

3 interfaces between chains.

A–B · 2352 Å² buried · 35 hydrogen bonds · protein-protein
B–C · 251 Å² buried · 2 hydrogen bonds · protein-protein
A–C · 61 Å² buried · 0 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 covalent, 1 cofactor (covalent ligand, biotinylation).

Compared structures

5L20 · Crystal Structure of a Clostripain (BT_0727) from Bacteroides thetaiotaomicron ATCC 29148… · 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
Every structure of UniProt Q8A9T8
Elsewhere: RCSB PDB 5L20 · PDBe 5L20 · UniProt Q8A9T8

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