MolNFT v1 · #105636 · protein
Crystal structure of new delhi metallo-beta-lactamase-1 mutant M67V complexed with hydrolyzed penicillin G
4RAM · Beta-lactamase ndm-1: “Crystal structure of new delhi metallo-beta-lactamase-1 mutant M67V complexed with hydrolyzed penicillin G”. X-ray diffraction, 3 ligands (PNM, ZN, CL), 4 pockets (best druggability 0.78). MolNFT v1 #105636 on…
- PDB
- 4RAM
- Type
- protein
- Length
- 478 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase ndm-1
- EC
- 3.5.2.6
- UniProt
- C7C422
- Ligands
- PNM, ZN, CL
- Pockets
- 4 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 25% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Beta-lactamase ndm-1 (EC 3.5.2.6) | protein | 239 | 25% helix, 30% strand | C7C422 |
Ligands and binding sites
- PNM · Open form - penicillin G · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 7 copies · chains A, B
- CL · Chloride ion · ion · 2 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 110 | 0.78 | 0.97 | 21 | empty |
| 2 | 87 | 0.50 | 0.84 | 26 | empty |
| 3 | 158 | 0.44 | 0.75 | 23 | ZN, PNM |
| 4 | 173 | 0.44 | 0.74 | 27 | ZN, PNM |
Interfaces
1 interface between chains.
- A–B · 877 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 4RAM · Crystal Structure of New Delhi Metallo-beta-Lactamase-1 Mutant M67V Complexed with… · the same entry in another collection · chain A against A, TM-score 1.00
- C7C422 · AlphaFold monomer V2.0 prediction for metallo-beta-lactamase type 2 (C7C422) · a predicted model of the same protein · chain A against A, TM-score 0.95
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 C7C422
- Elsewhere: RCSB PDB 4RAM · PDBe 4RAM · UniProt C7C422
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