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. Author manuscript; available in PMC: 2015 Jan 27.
Published in final edited form as: J Chem Inf Model. 2014 Jan 15;54(1):195–208. doi: 10.1021/ci4005767

Table 2.

Summary of contacts between novobiocin and different ligand-induced Hsp90 conformations.

Arg591 B Lys594 A Asp503B Lys423 B Gulu477 A Hydrophobic channel Gln596 B Arg599B Hydrophobic pocket
H-bonds Hydroph int
Aromatic side chain 1 ✓ ✓ ✓
2 ✓ ✓ ✓ ✓ ✓
3 ✓ ✓ ✓ ✓
4 ✓ ✓
5 ✓ ✓
6 ✓ ✓
7 ✓ ✓
8 ✓ ✓ ✓ ✓ ✓
9 ✓ ✓
10 ✓ ✓
11 ✓ ✓ ✓ ✓
Amide/Urea 1 ✓ ✓ ✓
2 ✓ ✓ ✓
3 ✓ ✓ ✓
4 ✓
5 ✓
6 ✓
7 ✓
8 ✓ ✓
9 ✓ ✓
10 ✓ ✓
11 ✓ ✓
sugar mimic molety 1 ✓
2 ✓
3 ✓
4 ✓
5 ✓ ✓
6 ✓ ✓
7 ✓ ✓
8 ✓ ✓
9 ✓ ✓
10 ✓ ✓
11 ✓ ✓
Coumarin core 1 ✓
2 ✓ ✓
3 ✓ ✓
4 ✓ ✓
5 ✓
6 ✓
7 ✓