MolNFT v1 · #77666 · protein
Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-PYRROLO[2,3- D]PYRIMIDINE-5- carbonitrile
3RLQ · Heat shock protein HSP 90-alpha: “Co-crystal structure of the HSP90 ATP binding domain in complex with…”. X-ray diffraction, 2 ligands (3RQ, PO4), 5 pockets (best druggability 0.78). MolNFT v1 #77666 on GenesisL1: 3D structure…
- PDB
- 3RLQ
- Type
- protein
- Length
- 445 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Heat shock protein HSP 90-alpha
- UniProt
- P07900
- Ligands
- 3RQ, PO4
- Pockets
- 5 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Heat shock protein HSP 90-alpha | protein | 222 | 41% helix, 24% strand | P07900 |
| B | Heat shock protein HSP 90-alpha | protein | 223 | 39% helix, 25% strand | P07900 |
Ligands and binding sites
- 3RQ · 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 980 | 0.78 | 0.80 | 73 | empty |
| 2 | 274 | 0.65 | 0.81 | 29 | 3RQ |
| 3 | 266 | 0.59 | 0.78 | 27 | 3RQ |
| 4 | 133 | 0.38 | 0.73 | 24 | empty |
| 5 | 74 | 0.30 | 0.73 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 1603 Ų buried · 35 hydrogen bonds · protein-protein
Compared structures
- 3RLQ · Co-crystal structure of the HSP90 ATP binding domain in complex with… · 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 P07900
- Elsewhere: RCSB PDB 3RLQ · PDBe 3RLQ · UniProt P07900
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