MolNFT v2 · #223216 · protein
Human R14A Pin1 covalently bound to inhibitor 164A10
8VJG · Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1: “Human R14A Pin1 covalently bound to inhibitor 164A10”. X-ray diffraction at 1.58, 2 ligands (A1ACH, SO4), 1 pocket (best druggability 0.33). MolNFT v2 #223216 on GenesisL1: 3D…
- PDB
- 8VJG
- Type
- protein
- Length
- 145 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.58
- Source
- Homo sapiens
- Molecule
- Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
- EC
- 5.2.1.8
- UniProt
- Q13526
- Ligands
- A1ACH, SO4
- Pockets
- 1 · best druggability 0.33
Structure
x-ray diffraction · resolution 1.58 · 1 distinct chain · 27% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (EC 5.2.1.8) | protein | 145 | 27% helix, 28% strand | Q13526 |
Ligands and binding sites
- A1ACH · Nalpha-{(2S)-1-[(3S)-2-acetyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]piperidine-2-carbonyl}-5-fluoro-L-tryptophanamide · ligand · chains A
- SO4 · Sulfate ion · ion · 5 copies · chains A
- P33 · 3,6,9,12,15,18-hexaoxaicosane-1,20-diol · additive · chains A
- DTT · 2,3-dihydroxy-1,4-dithiobutane · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 78 | 0.33 | 0.74 | 13 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
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 Q13526
- Elsewhere: RCSB PDB 8VJG · PDBe 8VJG · UniProt Q13526
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