MolNFT v1 · #174932 · protein
Structure of serratia marcescens chitinase B complexed with compound 6Q
7CB1: “Structure of serratia marcescens chitinase B complexed with compound 6Q”. X-ray diffraction, 1 ligand (FO0), 4 pockets (best druggability 0.78). MolNFT v1 #174932 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7CB1
- Type
- protein
- Length
- 992 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chitinase B
- EC
- 3.2.1.14
- UniProt
- R9WYJ0
- Ligands
- FO0
- Pockets
- 4 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Chitinase B (EC 3.2.1.14) | protein | 496 | 33% helix, 20% strand | R9WYJ0 |
Ligands and binding sites
- FO0 · 6-azanyl-11-methyl-2-oxidanylidene-N-[(1S)-1-pyridin-3-ylethyl]-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide · ligand · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1034 | 0.78 | 0.80 | 78 | FO0 |
| 2 | 1167 | 0.76 | 0.78 | 82 | FO0 |
| 3 | 197 | 0.51 | 0.77 | 32 | empty |
| 4 | 87 | 0.37 | 0.76 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 1457 Ų buried · 23 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 7CB1 · Structure of Serratia marcescens chitinase B complexed with compound 6q · the same entry in another collection · chain A against A, 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 R9WYJ0
- Elsewhere: RCSB PDB 7CB1 · PDBe 7CB1 · UniProt R9WYJ0
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