MolNFT v1 · #31042 · protein
Crystal structures of 1-pyrroline-5-carboxylate reductase from human pathogen streptococcus pyogenes
2AHR · Putative pyrroline carboxylate reductase: “Crystal structures of 1-pyrroline-5-carboxylate reductase from human pathogen streptococcus pyogenes”. X-ray diffraction, 2 ligands (NAP, NA), 9 pockets (best druggability 0.72). MolNFT v1…
- PDB
- 2AHR
- Type
- protein
- Length
- 1,287 residues
- Chains
- 5
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative pyrroline carboxylate reductase
- EC
- 1.5.1.2
- UniProt
- Q9A1S9
- Ligands
- NAP, NA
- Pockets
- 9 · best druggability 0.72
Structure
x-ray diffraction · 4 distinct chains · 58% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Putative pyrroline carboxylate reductase (EC 1.5.1.2) | protein | 257 | 58% helix, 14% strand | Q9A1S9 |
| C | Putative pyrroline carboxylate reductase (EC 1.5.1.2) | protein | 256 | 57% helix, 13% strand | Q9A1S9 |
| D | Putative pyrroline carboxylate reductase (EC 1.5.1.2) | protein | 258 | 59% helix, 14% strand | Q9A1S9 |
| E | Putative pyrroline carboxylate reductase (EC 1.5.1.2) | protein | 259 | 58% helix, 14% strand | Q9A1S9 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 5 copies · chains A, D, B, C, E
- NA · Sodium ion · metal · 5 copies · chains A, B, C, D, E
- FMT · Formic acid · additive · 5 copies · chains A, D, B, C, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 568 | 0.72 | 0.80 | 71 | NAP |
| 2 | 315 | 0.72 | 0.85 | 41 | NAP |
| 3 | 278 | 0.71 | 0.85 | 40 | NAP |
| 4 | 475 | 0.71 | 0.81 | 63 | NAP |
| 5 | 433 | 0.56 | 0.73 | 54 | empty |
Interfaces
8 interfaces between chains.
- A–D · 4560 Ų buried · 32 hydrogen bonds · protein-protein
- B–C · 4494 Ų buried · 32 hydrogen bonds · protein-protein
- B–D · 412 Ų buried · 0 hydrogen bonds · protein-protein
- A–E · 404 Ų buried · 2 hydrogen bonds · protein-protein
- C–D · 385 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 35 modified (engineered).
Compared structures
- 2AHR · Crystal Structures of 1-Pyrroline-5-Carboxylate Reductase from Human Pathogen… · 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 Q9A1S9
- Elsewhere: RCSB PDB 2AHR · PDBe 2AHR · UniProt Q9A1S9
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