MolNFT v1 · #86114 · protein

Complex of HSP90 ATPase domain with tropane derived inhibitors

4AWP · Heat shock protein HSP 90-alpha: “Complex of HSP90 ATPase domain with tropane derived inhibitors”. X-ray diffraction, 1 ligand (99A), 1 pocket (best druggability 0.83). MolNFT v1 #86114 on GenesisL1: 3D structure, binding sites and…

PDB: 4AWP
Type: protein
Length: 408 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Heat shock protein HSP 90-alpha
EC: 3.6.4.10
UniProt: P07900
Ligands: 99A
Pockets: 1 · best druggability 0.83

Structure

x-ray diffraction · 1 distinct chain · 43% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Heat shock protein HSP 90-alpha (EC 3.6.4.10)	protein	204	43% helix, 23% strand	P07900

Ligands and binding sites

99A · N-{(3-endo)-8-[5-(benzylcarbamoyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2,5-dimethylbenzene-1,4-dicarboxamide · ligand · 2 copies · chains A, B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1189	0.83	0.84	108	99A

Interfaces

1 interface between chains.

A–B · 842 Å² buried · 5 hydrogen bonds · protein-protein

Compared structures

4AWP · Complex of HSP90 ATPase domain with tropane derived inhibitors · 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 P07900
Elsewhere: RCSB PDB 4AWP · PDBe 4AWP · UniProt P07900

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