MolNFT v1 · #126740 · protein
Crystal structure of ARG184GLN mutant of human prolidase with mn ions and glypro ligand
5MBY · Xaa-pro dipeptidase: “Crystal structure of ARG184GLN mutant of human prolidase with mn ions and glypro ligand”. X-ray diffraction, 4 ligands (GLY, PRO, MN), 12 pockets (best druggability 0.82). MolNFT v1 #126740 on GenesisL1: 3D…
- PDB
- 5MBY
- Type
- protein
- Length
- 967 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Xaa-pro dipeptidase
- EC
- 3.4.13.9
- UniProt
- P12955
- Ligands
- GLY, PRO, MN, OH
- Pockets
- 12 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Xaa-pro dipeptidase (EC 3.4.13.9) | protein | 484 | 37% helix, 17% strand | P12955 |
| B | Xaa-pro dipeptidase (EC 3.4.13.9) | protein | 483 | 38% helix, 17% strand | P12955 |
Ligands and binding sites
- GLY · Glycine · ligand · 2 copies · chains A, B
- PRO · Proline · ligand · 2 copies · chains A, B
- MN · Manganese (II) ion · metal · 4 copies · chains A, B
- OH · Hydroxide ion · ion · 2 copies · chains A, B
- GOL · Glycerol · additive · 6 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 766 | 0.82 | 0.86 | 54 | empty |
| 2 | 903 | 0.81 | 0.83 | 103 | GOL, OH, GLY, PRO |
| 3 | 582 | 0.75 | 0.82 | 69 | empty |
| 4 | 384 | 0.72 | 0.83 | 45 | OH, GLY, PRO |
| 5 | 113 | 0.51 | 0.81 | 16 | GOL |
Interfaces
1 interface between chains.
- A–B · 3187 Ų buried · 44 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 5MBY · Crystal Structure of Arg184Gln mutant of Human Prolidase with Mn ions and GlyPro ligand · the same entry in another collection · chain A against A, TM-score 1.00
- P12955 · AlphaFold monomer V2.0 prediction for xaa-pro dipeptidase (P12955) · a predicted model of the same protein · chain B 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 P12955
- Elsewhere: RCSB PDB 5MBY · PDBe 5MBY · UniProt P12955
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