MolNFT v1 · #161505 · protein
Structure of human BCL-2 in complex with thiq-phenyl pyrazole compound
6QGK · Apoptosis regulator BCL-2,BCL-2-like protein 1,APOPTOSIS…: “Structure of human BCL-2 in complex with thiq-phenyl pyrazole compound”. X-ray diffraction, 1 ligand (J1Q), 3 pockets (best druggability 0.42). MolNFT v1 #161505 on…
- PDB
- 6QGK
- Type
- protein
- Length
- 148 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Apoptosis regulator BCL-2,BCL-2-like protein 1,APOPTOSIS regulator BCL-2,BCL-2-like…
- UniProt
- P10415, Q07817
- Ligands
- J1Q
- Pockets
- 3 · best druggability 0.42
Structure
x-ray diffraction · 1 distinct chain · 78% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Apoptosis regulator BCL-2,BCL-2-like protein 1,APOPTOSIS regulator BCL-2,BCL-2-like protein 1 | protein | 148 | 78% helix, 0% strand | P10415, Q07817 |
Ligands and binding sites
- J1Q · 1-[2-[[(3~{S})-3-(aminomethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]phenyl]-~{N},~{N}-dibutyl-5-methyl-pyrazole-3-carboxamide · ligand · chains A
- ACT · Acetate ion · additive · 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 | 95 | 0.42 | 0.77 | 14 | empty |
| 2 | 73 | 0.39 | 0.77 | 10 | empty |
| 3 | 81 | 0.34 | 0.75 | 17 | empty |
Compared structures
- 6QGK · Structure of human Bcl-2 in complex with THIQ-phenyl pyrazole compound · the same entry in another collection · chain A against A, TM-score 1.00
- Q07817 · AlphaFold monomer V2.0 prediction for BCL-2-like protein 1 (Q07817) · a predicted model of the same protein · chain A against A, TM-score 0.92
- P10415 · AlphaFold monomer V2.0 prediction for apoptosis regulator BCL-2 (P10415) · a predicted model of the same protein · chain A against A, TM-score 0.92
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 P10415
- Every structure of UniProt Q07817
- Elsewhere: RCSB PDB 6QGK · PDBe 6QGK · UniProt P10415 · UniProt Q07817
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