MolNFT v1 · #165781 · protein
The crystal structure of anti-apoptotic mcl-1 protein in complex with 2, 5-substituted benzoic acid inhibitor 21
6U6F · Induced myeloid leukemia cell differentiation protein mcl- 1: “The crystal structure of anti-apoptotic mcl-1 protein in complex with 2, 5-substituted benzoic acid inhibitor…”. X-ray diffraction, 1 ligand (PZY), 8 pockets (best…
- PDB
- 6U6F
- Type
- protein
- Length
- 456 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Induced myeloid leukemia cell differentiation protein mcl- 1
- UniProt
- Q07820
- Ligands
- PZY
- Pockets
- 8 · best druggability 0.64
Structure
x-ray diffraction · 3 distinct chains · 77% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Induced myeloid leukemia cell differentiation protein mcl- 1 | protein | 151 | 76% helix, 0% strand | Q07820 |
| B | Induced myeloid leukemia cell differentiation protein mcl- 1 | protein | 154 | 79% helix, 0% strand | Q07820 |
| C | Induced myeloid leukemia cell differentiation protein mcl- 1 | protein | 151 | 76% helix, 0% strand | Q07820 |
Ligands and binding sites
- PZY · 2-[({4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid · ligand · 4 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 204 | 0.64 | 0.83 | 22 | PZY |
| 2 | 177 | 0.64 | 0.84 | 23 | PZY |
| 3 | 181 | 0.60 | 0.82 | 21 | PZY |
| 4 | 218 | 0.49 | 0.75 | 22 | empty |
| 5 | 205 | 0.48 | 0.75 | 23 | empty |
Interfaces
2 interfaces between chains.
- A–B · 631 Ų buried · 7 hydrogen bonds · protein-protein
- A–C · 277 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 6U6F · The crystal structure of anti-apoptotic Mcl-1 protein in complex with 2, 5-substituted… · 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 Q07820
- Elsewhere: RCSB PDB 6U6F · PDBe 6U6F · UniProt Q07820
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