MolNFT v1 · #85888 · protein

Human BCL-2 with phenylacylsulfonamide inhibitor

4AQ3 · Apoptosis regulator BCL-2, BCL-2-like protein 1: “Human BCL-2 with phenylacylsulfonamide inhibitor”. X-ray diffraction, 1 ligand (398), 16 pockets (best druggability 0.68). MolNFT v1 #85888 on GenesisL1: 3D structure, binding sites…

PDB: 4AQ3
Type: protein
Length: 814 residues
Chains: 6
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Apoptosis regulator BCL-2, BCL-2-like protein 1
UniProt: P10415, Q07817
Ligands: 398
Pockets: 16 · best druggability 0.68

Structure

x-ray diffraction · 4 distinct chains · 75% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C	Apoptosis regulator BCL-2, BCL-2-like protein 1	protein	135	75% helix, 0% strand	P10415, Q07817
D	Apoptosis regulator BCL-2, BCL-2-like protein 1	protein	137	74% helix, 0% strand	P10415, Q07817
E	Apoptosis regulator BCL-2, BCL-2-like protein 1	protein	135	78% helix, 0% strand	P10415, Q07817
F	Apoptosis regulator BCL-2, BCL-2-like protein 1	protein	137	74% helix, 0% strand	P10415, Q07817

Ligands and binding sites

398 · N,N-dibutyl-4-chloranyl-1-[2-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)-4-[(7-iodanylnaphthalen-2-yl)sulfonylcarbamoyl]phenyl]-5-methyl-pyrazole-3-carboxamide · ligand · 6 copies · chains A, C, E, B, D, F

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

16 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	463	0.68	0.79	41	398
2	515	0.67	0.78	48	empty
3	456	0.66	0.78	42	398
4	362	0.64	0.79	50	empty
5	216	0.61	0.81	29	398

Interfaces

6 interfaces between chains.

B–D · 624 Å² buried · 13 hydrogen bonds · protein-protein
A–E · 599 Å² buried · 6 hydrogen bonds · protein-protein
A–C · 346 Å² buried · 0 hydrogen bonds · protein-protein
E–F · 339 Å² buried · 3 hydrogen bonds · protein-protein
B–E · 297 Å² buried · 3 hydrogen bonds · protein-protein

Compared structures

4AQ3 · Human BCL-2 with phenylacylsulfonamide inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
P10415 · AlphaFold monomer V2.0 prediction for apoptosis regulator BCL-2 (P10415) · a predicted model of the same protein · chain E against A, TM-score 0.98

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 4AQ3 · PDBe 4AQ3 · UniProt P10415 · UniProt Q07817

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