MolNFT v1 · #128196 · protein
E. COLI microcin-processing metalloprotease TLDD/E with angiotensin analogue bound
5NJA: “E. COLI microcin-processing metalloprotease TLDD/E with angiotensin analogue bound”. X-ray diffraction, 2 ligands (NA, ZN), 20 pockets (best druggability 0.79). MolNFT v1 #128196 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 5NJA
- Type
- protein
- Length
- 1,853 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Metalloprotease tldd; Metalloprotease pmba; His-pro-phe
- EC
- 3.4.-.-
- UniProt
- P0AGG8, P0AFK0
- Ligands
- NA, ZN
- Pockets
- 20 · best druggability 0.79
Structure
x-ray diffraction · 4 distinct chains · 25% helix, 39% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Metalloprotease tldd (EC 3.4.-.-) | protein | 480 | 25% helix, 42% strand | P0AGG8 |
| B | Metalloprotease pmba (EC 3.4.-.-) | protein | 443 | 26% helix, 37% strand | P0AFK0 |
| D | Metalloprotease pmba (EC 3.4.-.-) | protein | 444 | 26% helix, 37% strand | P0AFK0 |
| E, F | His-pro-phe | protein | 3 | 0% helix, 0% strand | — |
Ligands and binding sites
- NA · Sodium ion · metal · 4 copies · chains A, B, C, D
- ZN · Zinc ion · metal · 2 copies · chains A, E, C, F
- EDO · 1,2-ethanediol · additive · 10 copies · chains A, B, D, C
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1076 | 0.79 | 0.81 | 144 | EDO |
| 2 | 824 | 0.74 | 0.79 | 81 | empty |
| 3 | 742 | 0.71 | 0.77 | 86 | empty |
| 4 | 646 | 0.69 | 0.78 | 72 | empty |
| 5 | 369 | 0.60 | 0.77 | 46 | empty |
Interfaces
7 interfaces between chains.
- C–D · 2808 Ų buried · 39 hydrogen bonds · protein-protein
- A–B · 2796 Ų buried · 39 hydrogen bonds · protein-protein
- B–D · 321 Ų buried · 4 hydrogen bonds · protein-protein
- C–F · 311 Ų buried · 8 hydrogen bonds · protein-protein
- A–E · 309 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 5NJA · E. coli Microcin-processing metalloprotease TldD/E with angiotensin analogue bound · the same entry in another collection · chain F against F, TM-score 1.00
- P0AGG8 · AlphaFold monomer V2.0 prediction for metalloprotease tldd (P0AGG8) · a predicted model of the same protein · chain A against A, TM-score 1.00
- P0AFK0 · AlphaFold monomer V2.0 prediction for metalloprotease pmba (P0AFK0) · 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 P0AGG8
- Every structure of UniProt P0AFK0
- Elsewhere: RCSB PDB 5NJA · PDBe 5NJA · UniProt P0AGG8 · UniProt P0AFK0
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