MolNFT v1 · #53082 · protein
Chitinase a from serratia marcescens ATCC990 in complex with chitotrio-thiazoline dithioamide.
2WK2: “Chitinase a from serratia marcescens ATCC990 in complex with chitotrio-thiazoline dithioamide.”. X-ray diffraction, 2 ligands (SN5, NGT), 2 pockets (best druggability 0.70). MolNFT v1 #53082 on GenesisL1: 3D structure, binding sites…
- PDB
- 2WK2
- Type
- protein
- Length
- 539 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chitinase a
- EC
- 3.2.1.14
- UniProt
- A6XFF7
- Ligands
- SN5, NGT
- Pockets
- 2 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 28% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Chitinase a (EC 3.2.1.14) | protein | 539 | 28% helix, 27% strand | A6XFF7 |
Ligands and binding sites
- SN5 · 2-deoxy-2-(ethanethioylamino)-beta-D-glucopyranose · ligand · 4 copies · chains A
- NGT · 3ar,5r,6s,7r,7ar-5-hydroxymethyl-2-methyl-5,6,7,7A-tetrahydro-3AH-pyrano[3,2-d]thiazole-6,7-diol · ligand · chains A
- PEG · Di(hydroxyethyl)ether · additive · 3 copies · chains A
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 | 587 | 0.70 | 0.79 | 59 | SN5, NGT |
| 2 | 69 | 0.30 | 0.74 | 14 | PEG |
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 2WK2 · Chitinase A from Serratia marcescens ATCC990 in complex with Chitotrio-thiazoline… · 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 A6XFF7
- Elsewhere: RCSB PDB 2WK2 · PDBe 2WK2 · UniProt A6XFF7
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