MolNFT v1 · #23041 · protein
Crystal structure of the complex of subtilisin bpn' with chymotrypsin inhibitor 2 Y61A mutant
1TO1: “Crystal structure of the complex of subtilisin bpn' with chymotrypsin inhibitor 2 Y61A mutant”. X-ray diffraction, 2 ligands (CA, NA), 1 pocket (best druggability 0.61). MolNFT v1 #23041 on GenesisL1: 3D structure, binding sites and…
- PDB
- 1TO1
- Type
- protein
- Length
- 344 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Subtilisin bpn'; Chymotrypsin inhibitor 2
- EC
- 3.4.21.62
- UniProt
- P00782, Q40059
- Ligands
- CA, NA
- Pockets
- 1 · best druggability 0.61
Structure
x-ray diffraction · 2 distinct chains · 28% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| E | Subtilisin bpn' (EC 3.4.21.62) | protein | 281 | 29% helix, 22% strand | P00782 |
| I | Chymotrypsin inhibitor 2 | protein | 63 | 22% helix, 35% strand | Q40059 |
Ligands and binding sites
- CA · Calcium ion · metal · chains E
- NA · Sodium ion · metal · chains E
- 1PE · Pentaethylene glycol · additive · 4 copies · chains E, I
- CIT · Citric acid · additive · 2 copies · chains E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 209 | 0.61 | 0.82 | 39 | empty |
Interfaces
1 interface between chains.
- E–I · 786 Ų buried · 19 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (additive adduct).
Compared structures
- 1TO1 · crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 Y61A… · the same entry in another collection · chain E against E, 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 P00782
- Every structure of UniProt Q40059
- Elsewhere: RCSB PDB 1TO1 · PDBe 1TO1 · UniProt P00782 · UniProt Q40059
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