MolNFT v1 · #28116 · protein
Crystal structure of the complex of subtilisin bpn' with chymotrypsin inhibitor 2 R65A mutant
1Y48: “Crystal structure of the complex of subtilisin bpn' with chymotrypsin inhibitor 2 R65A mutant”. X-ray diffraction, 2 ligands (CA, NA), 2 pockets (best druggability 0.63). MolNFT v1 #28116 on GenesisL1: 3D structure, binding sites…
- PDB
- 1Y48
- 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
- 2 · best druggability 0.63
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, 21% 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
- CIT · Citric acid · additive · 3 copies · chains E
- 15P · Polyethylene glycol (N=34) · additive · 3 copies · chains E
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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 142 | 0.63 | 0.86 | 39 | empty |
| 2 | 50 | 0.35 | 0.80 | 14 | empty |
Interfaces
1 interface between chains.
- E–I · 881 Ų buried · 17 hydrogen bonds · protein-protein
Compared structures
- 1Y48 · Crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 R65A… · 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 1Y48 · PDBe 1Y48 · UniProt P00782 · UniProt Q40059
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