MolNFT v1 · #102584 · protein
Crystal structure of human mcl-1 bound to inhibitor 4-(4- methylnaphthalen-1-yl)-2-{[(4-PHENOXYPHENYL)SULFONYL]AMINO}BENZOIC acid
4OQ5 · Induced myeloid leukemia cell differentiation protein mcl- 1: “Crystal structure of human mcl-1 bound to inhibitor 4-(4…”. X-ray diffraction, 1 ligand (2UU), 12 pockets (best druggability 0.84). MolNFT v1 #102584 on GenesisL1: 3D…
- PDB
- 4OQ5
- Type
- protein
- Length
- 899 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Induced myeloid leukemia cell differentiation protein mcl- 1
- UniProt
- Q07820
- Ligands
- 2UU
- Pockets
- 12 · best druggability 0.84
Structure
x-ray diffraction · 3 distinct chains · 79% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Induced myeloid leukemia cell differentiation protein mcl- 1 | protein | 150 | 77% helix, 0% strand | Q07820 |
| B, E | Induced myeloid leukemia cell differentiation protein mcl- 1 | protein | 151 | 79% helix, 0% strand | Q07820 |
| C, D, F | Induced myeloid leukemia cell differentiation protein mcl- 1 | protein | 149 | 81% helix, 0% strand | Q07820 |
Ligands and binding sites
- 2UU · 4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid · ligand · 6 copies · chains A, F, B, C, D, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 906 | 0.84 | 0.85 | 79 | 2UU |
| 2 | 1133 | 0.83 | 0.84 | 77 | 2UU |
| 3 | 181 | 0.58 | 0.80 | 18 | 2UU |
| 4 | 175 | 0.57 | 0.80 | 18 | 2UU |
| 5 | 196 | 0.49 | 0.76 | 24 | empty |
Interfaces
9 interfaces between chains.
- A–B · 968 Ų buried · 17 hydrogen bonds · protein-protein
- C–F · 943 Ų buried · 13 hydrogen bonds · protein-protein
- D–E · 942 Ų buried · 10 hydrogen bonds · protein-protein
- A–F · 731 Ų buried · 5 hydrogen bonds · protein-protein
- C–D · 684 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4OQ5 · Crystal Structure of Human MCL-1 Bound to Inhibitor… · 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 4OQ5 · PDBe 4OQ5 · UniProt Q07820
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