MolNFT v1 · #150819 · protein
Crystal structure of bovine HSC70(AA1-554)E213A/D214A in complex with inhibitor VER155008
6H54 · Heat shock cognate 71 kda protein: “Crystal structure of bovine HSC70(AA1-554)E213A/D214A in complex with inhibitor VER155008”. X-ray diffraction, 2 ligands (TMO, 3FD), 4 pockets (best druggability 0.72). MolNFT v1 #150819 on…
- PDB
- 6H54
- Type
- protein
- Length
- 539 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Heat shock cognate 71 kda protein
- UniProt
- P19120
- Ligands
- TMO, 3FD
- Pockets
- 4 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 34% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Heat shock cognate 71 kda protein | protein | 539 | 34% helix, 31% strand | P19120 |
Ligands and binding sites
- TMO · trimethylamine oxide · ligand · chains A
- 3FD · 4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl) methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile · ligand · chains A
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 666 | 0.72 | 0.79 | 67 | 3FD, GOL |
| 2 | 332 | 0.61 | 0.78 | 43 | TMO |
| 3 | 268 | 0.60 | 0.79 | 24 | empty |
| 4 | 73 | 0.37 | 0.77 | 16 | empty |
Compared structures
- 6H54 · Crystal structure of bovine HSC70(AA1-554)E213A/D214A in complex with inhibitor VER155008 · the same entry in another collection · chain A against A, TM-score 1.00
- P19120 · AlphaFold monomer V2.0 prediction for heat shock cognate 71 kda protein (P19120) · a predicted model of the same protein · chain A against A, TM-score 0.65
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 P19120
- Elsewhere: RCSB PDB 6H54 · PDBe 6H54 · UniProt P19120
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