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Crystal structure of MCL1 with inhibitor 7

Analyse Crystal structure of MCL1 with inhibitor 7 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6OQN
Type: protein
Length: 302 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Induced myeloid leukemia cell differentiation protein mcl- 1
UniProt: Q07820
Ligands: N0P
Pockets: 2 · best druggability 0.73

Structure

x-ray diffraction · 1 distinct chain · 79% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Induced myeloid leukemia cell differentiation protein mcl- 1	protein	151	79% helix, 0% strand	Q07820

Ligands and binding sites

N0P · (4S)-5'-chloro-2',3',7,8,9,10,11,12-octahydro-3H,5H, 14H-spiro[1,19-etheno-16lambda~6~-[1,4]oxazepino[3,4-i][1,4,5,10]oxathiadiazacyclohexadecine-4,1'-indene]-16,16,18(15H,17H)-trione · ligand · 2 copies · chains A, B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	426	0.73	0.83	58	N0P
2	55	0.30	0.76	14	empty

Interfaces

1 interface between chains.

A–B · 617 Å² buried · 1 hydrogen bond · protein-protein

Compared structures

6OQN · Crystal structure of Mcl1 with inhibitor 7 · 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 6OQN · PDBe 6OQN · UniProt Q07820

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