MolNFT v1 · #64311 · protein

Crystal structures of HSC70/BAG1 in complex with small molecule inhibitors

3FZM · Heat shock cognate 71 kda protein: “Crystal structures of HSC70/BAG1 in complex with small molecule inhibitors”. X-ray diffraction, 1 ligand (3GO), 4 pockets (best druggability 0.72). MolNFT v1 #64311 on GenesisL1: 3D structure…

PDB: 3FZM
Type: protein
Length: 488 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Heat shock cognate 71 kda protein; Bag family molecular chaperone regulator 1
UniProt: P11142, Q99933
Ligands: 3GO
Pockets: 4 · best druggability 0.72

Structure

x-ray diffraction · 2 distinct chains · 48% helix, 22% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Heat shock cognate 71 kda protein	protein	377	39% helix, 28% strand	P11142
B	Bag family molecular chaperone regulator 1	protein	111	79% helix, 0% strand	Q99933

Ligands and binding sites

3GO · 4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitri le · ligand · chains A

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

Pockets

4 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	741	0.72	0.78	77	3GO
2	74	0.34	0.75	13	empty
3	53	0.33	0.77	13	empty
4	82	0.32	0.74	11	empty

Interfaces

1 interface between chains.

A–B · 1058 Å² buried · 23 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 1 disulfide (disulfide).

Compared structures

3FZM · Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors · the same entry in another collection · chain A against A, TM-score 1.00
Q99933 · AlphaFold monomer V2.0 prediction for bag family molecular chaperone regulator 1 (Q99933) · a predicted model of the same protein · chain B against A, TM-score 0.96
P11142 · AlphaFold monomer V2.0 prediction for heat shock cognate 71 kda protein (P11142) · a predicted model of the same protein · chain A against A, TM-score 0.83

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 P11142
Every structure of UniProt Q99933
Elsewhere: RCSB PDB 3FZM · PDBe 3FZM · UniProt P11142 · UniProt Q99933

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