MolNFT v1 · #133894 · protein
Molecular recognition at the active site of subtilisin bpn': crystallographic studies using genetically engineered proteinaceous inhibitor ssi (streptomyces subtilisin inhibitor)
5SIC: “Molecular recognition at the active site of subtilisin bpn': crystallographic studies using genetically…”. X-ray diffraction, 1 ligand (CA), 2 pockets (best druggability 0.42). MolNFT v1 #133894 on GenesisL1: 3D structure, binding…
- PDB
- 5SIC
- Type
- protein
- Length
- 382 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Subtilisin bpn'; Subtilisin inhibitor (ssi)
- EC
- 3.4.21.62
- UniProt
- P00782, P01006
- Ligands
- CA
- Pockets
- 2 · best druggability 0.42
Structure
x-ray diffraction · 2 distinct chains · 26% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| E | Subtilisin bpn' (EC 3.4.21.62) | protein | 275 | 30% helix, 20% strand | P00782 |
| I | Subtilisin inhibitor (ssi) | protein | 107 | 15% helix, 35% strand | P01006 |
Ligands and binding sites
- CA · Calcium ion · metal · 2 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, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 121 | 0.42 | 0.77 | 28 | empty |
| 2 | 103 | 0.40 | 0.76 | 18 | empty |
Interfaces
1 interface between chains.
- E–I · 764 Ų buried · 18 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 5SIC · Molecular recognition at the active site of subtilisin bpn': crystallographic studies… · the same entry in another collection · chain E against E, TM-score 1.00
- P01006 · AlphaFold monomer V2.0 prediction for subtilisin inhibitor (P01006) · a predicted model of the same protein · chain I against A, TM-score 0.94
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 P01006
- Elsewhere: RCSB PDB 5SIC · PDBe 5SIC · UniProt P00782 · UniProt P01006
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