MolNFT v1 · #52649 · protein

High-resolution structure of the complex between calmodulin and a peptide from calcineurin a

2W73: “High-resolution structure of the complex between calmodulin and a peptide from calcineurin a”. X-ray diffraction, 1 ligand (CA), 6 pockets (best druggability 0.67). MolNFT v1 #52649 on GenesisL1: 3D structure, binding sites and…

PDB: 2W73
Type: protein
Length: 649 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Calmodulin; SERINE/THREONINE-protein phosphatase 2B catalytic subunit alpha isoform
EC: 3.1.3.16
UniProt: P62158, Q08209
Ligands: CA
Pockets: 6 · best druggability 0.67

Structure

x-ray diffraction · 3 distinct chains · 64% helix, 5% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, E	Calmodulin	protein	145	64% helix, 4% strand	P62158
F	Calmodulin	protein	146	62% helix, 5% strand	P62158
K, L, M, O	SERINE/THREONINE-protein phosphatase 2B catalytic subunit alpha isoform (EC 3.1.3.16)	protein	17	82% helix, 0% strand	Q08209

Ligands and binding sites

CA · Calcium ion · metal · 20 copies · chains A, B, E, F

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

Pockets

6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	673	0.67	0.76	60	empty
2	230	0.56	0.78	30	empty
3	242	0.54	0.76	31	empty
4	51	0.50	0.86	13	empty
5	65	0.45	0.82	17	empty

Interfaces

14 interfaces between chains.

B–L · 742 Å² buried · 12 hydrogen bonds · protein-protein
E–M · 730 Å² buried · 6 hydrogen bonds · protein-protein
A–K · 706 Å² buried · 10 hydrogen bonds · protein-protein
F–O · 693 Å² buried · 8 hydrogen bonds · protein-protein
E–O · 657 Å² buried · 3 hydrogen bonds · protein-protein

Compared structures

2W73 · High-resolution structure of the complex between calmodulin and a peptide from… · the same entry in another collection · chain O against O, TM-score 1.00
Q08209 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein phosphatase 2B catalytic… · a predicted model of the same protein · chain K against A, TM-score 0.72

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 P62158
Every structure of UniProt Q08209
Elsewhere: RCSB PDB 2W73 · PDBe 2W73 · UniProt P62158 · UniProt Q08209

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