MolNFT v1 · #53094 · protein
Crystal structure of the actinomadura R39 dd-peptidase inhibited by 6-beta-iodopenicillanate.
2WKE · D-alanyl-D-alanine carboxypeptidase: “Crystal structure of the actinomadura R39 dd-peptidase inhibited by 6-beta-iodopenicillanate.”. X-ray diffraction, 3 ligands (BIY, CO, SO4), 9 pockets (best druggability 0.65). MolNFT v1 #53094…
- PDB
- 2WKE
- Type
- protein
- Length
- 1,862 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- D-alanyl-D-alanine carboxypeptidase
- EC
- 3.4.16.4
- UniProt
- P39045
- Ligands
- BIY, CO, SO4
- Pockets
- 9 · best druggability 0.65
Structure
x-ray diffraction · 2 distinct chains · 31% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | D-alanyl-D-alanine carboxypeptidase (EC 3.4.16.4) | protein | 466 | 31% helix, 25% strand | P39045 |
| B, C | D-alanyl-D-alanine carboxypeptidase (EC 3.4.16.4) | protein | 465 | 32% helix, 24% strand | P39045 |
Ligands and binding sites
- BIY · (3S)-2,2-dimethyl-3,4-dihydro-2H-1,4-thiazine-3,6-dicarboxylic acid · ligand · 4 copies · chains A, B, C, D
- CO · Cobalt (II) ion · metal · 14 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 20 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 820 | 0.65 | 0.73 | 76 | SO4 |
| 2 | 348 | 0.61 | 0.78 | 43 | empty |
| 3 | 144 | 0.52 | 0.80 | 25 | empty |
| 4 | 192 | 0.48 | 0.76 | 38 | BIY |
| 5 | 195 | 0.47 | 0.75 | 35 | BIY |
Interfaces
3 interfaces between chains.
- A–B · 381 Ų buried · 4 hydrogen bonds · protein-protein
- B–D · 295 Ų buried · 1 hydrogen bond · protein-protein
- C–D · 115 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 covalent (covalent ligand).
Compared structures
- 2WKE · Crystal structure of the Actinomadura R39 DD-peptidase inhibited by 6… · the same entry in another collection · chain D against D, TM-score 1.00
- P39045 · AlphaFold monomer V2.0 prediction for D-alanyl-D-alanine carboxypeptidase (P39045) · a predicted model of the same protein · chain C 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 P39045
- Elsewhere: RCSB PDB 2WKE · PDBe 2WKE · UniProt P39045
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