MolNFT v1 · #32639 · protein
Structure of human guanosine monophosphate reductase GMPR1 in complex with gmp
2BWG · Gmp reductase I: “Structure of human guanosine monophosphate reductase GMPR1 in complex with gmp”. X-ray diffraction, 2 ligands (5GP, K), 14 pockets (best druggability 0.82). MolNFT v1 #32639 on GenesisL1: 3D structure, binding…
- PDB
- 2BWG
- Type
- protein
- Length
- 1,321 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Gmp reductase I
- EC
- 1.7.1.7
- UniProt
- P36959
- Ligands
- 5GP, K
- Pockets
- 14 · best druggability 0.82
Structure
x-ray diffraction · 3 distinct chains · 38% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Gmp reductase I (EC 1.7.1.7) | protein | 335 | 39% helix, 24% strand | P36959 |
| B, C | Gmp reductase I (EC 1.7.1.7) | protein | 329 | 38% helix, 23% strand | P36959 |
| D | Gmp reductase I (EC 1.7.1.7) | protein | 328 | 38% helix, 24% strand | P36959 |
Ligands and binding sites
- 5GP · Guanosine-5'-monophosphate · ligand · 4 copies · chains A, B, C, D
- K · Potassium ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 182 | 0.82 | 0.97 | 42 | 5GP |
| 2 | 208 | 0.81 | 0.95 | 43 | 5GP |
| 3 | 373 | 0.77 | 0.87 | 69 | 5GP |
| 4 | 438 | 0.76 | 0.85 | 86 | 5GP |
| 5 | 224 | 0.53 | 0.77 | 45 | empty |
Interfaces
4 interfaces between chains.
- A–B · 1570 Ų buried · 27 hydrogen bonds · protein-protein
- A–C · 1444 Ų buried · 22 hydrogen bonds · protein-protein
- C–D · 1436 Ų buried · 26 hydrogen bonds · protein-protein
- B–D · 1400 Ų buried · 24 hydrogen bonds · protein-protein
Compared structures
- 2BWG · Structure of human guanosine monophosphate reductase GMPR1 in complex with GMP · the same entry in another collection · chain A against A, TM-score 1.00
- P36959 · AlphaFold monomer V2.0 prediction for gmp reductase 1 (P36959) · a predicted model of the same protein · chain D against A, TM-score 0.98
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 P36959
- Elsewhere: RCSB PDB 2BWG · PDBe 2BWG · UniProt P36959
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