MolNFT v1 · #99913 · protein
Crystal structure of a glutaminyl cyclase from ixodes scapularis in complex with PBD150
4MHY · Glutaminyl cyclase, putative: “Crystal structure of a glutaminyl cyclase from ixodes scapularis in complex with PBD150”. X-ray diffraction, 2 ligands (PBD, ZN), 3 pockets (best druggability 0.45). MolNFT v1 #99913 on GenesisL1: 3D…
- PDB
- 4MHY
- Type
- protein
- Length
- 324 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutaminyl cyclase, putative
- EC
- 2.3.2.5
- UniProt
- B7QK46
- Ligands
- PBD, ZN
- Pockets
- 3 · best druggability 0.45
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glutaminyl cyclase, putative (EC 2.3.2.5) | protein | 324 | 37% helix, 19% strand | B7QK46 |
Ligands and binding sites
- PBD · 1-(3,4-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)propyl]thiourea · ligand · chains A
- ZN · Zinc ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 144 | 0.45 | 0.76 | 19 | empty |
| 2 | 86 | 0.40 | 0.77 | 21 | ZN, PBD |
| 3 | 52 | 0.38 | 0.81 | 12 | empty |
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 4MHY · Crystal structure of a glutaminyl cyclase from Ixodes scapularis in complex with PBD150 · the same entry in another collection · chain A against A, TM-score 1.00
- B7QK46 · AlphaFold monomer V2.0 prediction for glutaminyl-peptide cyclotransferase (B7QK46) · a predicted model of the same protein · 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 B7QK46
- Elsewhere: RCSB PDB 4MHY · PDBe 4MHY · UniProt B7QK46
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