MolNFT v1 · #118770 · protein
Structure of subtilase subhal from bacillus halmapalus - complex with chymotrypsin inhibitor CI2A
5FBZ · Enzyme subtilase subhal from bacillus halmapalus: “Structure of subtilase subhal from bacillus halmapalus - complex with chymotrypsin inhibitor CI2A”. X-ray diffraction, 1 ligand (CA), 8 pockets (best druggability 0.83). MolNFT v1…
- PDB
- 5FBZ
- Type
- protein
- Length
- 1,002 residues
- Chains
- 5
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enzyme subtilase subhal from bacillus halmapalus; Subtilisin-chymotrypsin inhibitor-2A…
- EC
- 3.4.21.14
- UniProt
- P01053
- Ligands
- CA
- Pockets
- 8 · best druggability 0.83
Structure
x-ray diffraction · 4 distinct chains · 21% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Enzyme subtilase subhal from bacillus halmapalus (EC 3.4.21.14) | protein | 433 | 21% helix, 25% strand | — |
| B | Subtilisin-chymotrypsin inhibitor-2A | protein | 67 | 21% helix, 31% strand | P01053 |
| D | Subtilisin-chymotrypsin inhibitor-2A | protein | 64 | 22% helix, 31% strand | P01053 |
| E | Autoproteolytic fragment of enzyme subtilase subhal (EC 3.4.21.14) | protein | 5 | 0% helix, 20% strand | — |
Ligands and binding sites
- CA · Calcium ion · metal · 6 copies · chains A, D, C, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 906 | 0.83 | 0.84 | 101 | empty |
| 2 | 85 | 0.71 | 0.95 | 19 | empty |
| 3 | 98 | 0.61 | 0.88 | 24 | empty |
| 4 | 299 | 0.58 | 0.77 | 31 | empty |
| 5 | 141 | 0.42 | 0.75 | 25 | empty |
Interfaces
6 interfaces between chains.
- A–B · 830 Ų buried · 18 hydrogen bonds · protein-protein
- C–D · 819 Ų buried · 18 hydrogen bonds · protein-protein
- A–C · 456 Ų buried · 6 hydrogen bonds · protein-protein
- A–E · 330 Ų buried · 2 hydrogen bonds · protein-protein
- B–C · 310 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (nonstandard).
Compared structures
- 5FBZ · Structure of subtilase SubHal from Bacillus halmapalus - complex with chymotrypsin… · the same entry in another collection · chain B against B, TM-score 1.00
- P01053 · AlphaFold monomer V2.0 prediction for subtilisin-chymotrypsin inhibitor-2A (P01053) · a predicted model of the same protein · chain D against A, TM-score 0.99
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 P01053
- Elsewhere: RCSB PDB 5FBZ · PDBe 5FBZ · UniProt P01053
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