MolNFT v1 · #154847 · protein
Crystal structure of the gefitinib intermediate 1 bound ramr determined with xtalab synergy
6KO9 · Putative regulatory protein: “Crystal structure of the gefitinib intermediate 1 bound ramr determined with xtalab synergy”. X-ray diffraction, 2 ligands (XZ1, SO4), 6 pockets (best druggability 0.83). MolNFT v1 #154847 on GenesisL1…
- PDB
- 6KO9
- Type
- protein
- Length
- 736 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative regulatory protein
- UniProt
- A0A0F6AY66
- Ligands
- XZ1, SO4
- Pockets
- 6 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 80% helix, 1% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Putative regulatory protein | protein | 184 | 80% helix, 1% strand | A0A0F6AY66 |
Ligands and binding sites
- XZ1 · 4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-ol · ligand · 4 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 5 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 299 | 0.83 | 0.93 | 34 | XZ1 |
| 2 | 447 | 0.81 | 0.89 | 48 | XZ1 |
| 3 | 945 | 0.81 | 0.83 | 87 | XZ1 |
| 4 | 1107 | 0.79 | 0.81 | 87 | XZ1 |
| 5 | 459 | 0.63 | 0.77 | 42 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1343 Ų buried · 12 hydrogen bonds · protein-protein
- C–D · 1269 Ų buried · 10 hydrogen bonds · protein-protein
- B–D · 374 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 6KO9 · Crystal structure of the Gefitinib Intermediate 1 bound RamR determined with XtaLAB… · 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 A0A0F6AY66
- Elsewhere: RCSB PDB 6KO9 · PDBe 6KO9 · UniProt A0A0F6AY66
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