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Crystal structure of the P1 MONOFLUORETHYLGLYCINE(MFEGLY) bpti mutant- bovine chymotrypsin complex

Analyse Crystal structure of the P1 MONOFLUORETHYLGLYCINE(MFEGLY) bpti mutant- bovine… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 7QIR
Type: protein
Length: 595 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Chymotrypsin a chain a; Chymotrypsin a chain B; Chymotrypsin a chain C; Pancreatic…
UniProt: P00766, P00974
Ligands: SO4
Pockets: 6 · best druggability 0.57

Structure

x-ray diffraction · 5 distinct chains · 13% helix, 33% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Chymotrypsin a chain a	protein	11	0% helix, 0% strand	P00766
B, F	Chymotrypsin a chain B	protein	131	2% helix, 38% strand	P00766
C, G	Chymotrypsin a chain C	protein	97	26% helix, 38% strand	P00766
D, H	Pancreatic trypsin inhibitor	protein	58	21% helix, 28% strand	P00974
E	Chymotrypsin a chain a	protein	12	0% helix, 0% strand	P00766

Ligands and binding sites

SO4 · Sulfate ion · ion · 17 copies · chains B, C, D, F, G, H
GOL · Glycerol · additive · 28 copies · chains B, A, C, D, F, G, H

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

Pockets

6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	286	0.57	0.77	39	SO4
2	276	0.56	0.77	27	GOL, SO4
3	208	0.55	0.79	30	GOL
4	191	0.54	0.79	28	GOL
5	121	0.46	0.78	18	empty

Interfaces

15 interfaces between chains.

B–C · 3029 Å² buried · 44 hydrogen bonds · protein-protein
F–G · 2929 Å² buried · 45 hydrogen bonds · protein-protein
A–B · 511 Å² buried · 2 hydrogen bonds · protein-protein
E–F · 504 Å² buried · 3 hydrogen bonds · protein-protein
B–D · 440 Å² buried · 4 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 16 disulfide, 2 modified (disulfide, nonstandard).

Compared structures

7QIR · CRYSTAL STRUCTURE OF THE P1 monofluorethylglycine(MfeGly) BPTI MUTANT- BOVINE… · the same entry in another collection · chain H against H, TM-score 1.00
P00766 · AlphaFold monomer V2.0 prediction for chymotrypsinogen a (P00766) · a predicted model of the same protein · chain C against A, TM-score 0.98

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 P00766
Every structure of UniProt P00974
Elsewhere: RCSB PDB 7QIR · PDBe 7QIR · UniProt P00766 · UniProt P00974

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