Table 5.
Inhibitor-protein interactions (Å).
| Interactions found in all structures | Interactions found in individual drugs | Interactions in individual structures |
|---|---|---|
|
N1 HB*: His 96 (3.3-3.5), Thr 199 (2.8-3.0), ZN2+ (1.9-2.3), His 94 (3.3-3.5), His 119 (3.3- 3.6) O2/O4 HB: His 94 (3.5), Zn2+ (3.0-3.1), His 119 (3.6) O1/O3 HB: Thr 199 (3.0-3.2) S1/S3 HB: Zn2+ (3.0-3.1) HC**: His94 (3.2-3.4) wHC***: Trp 209 (3.6-3.9), His 119 (4.0), His 119 (3.9) [except CA II MZM], His 96 (3.7-4.0) [except CA II MZM], Val 121 (3.7-3.9, 3.8-4.0), His 94 (3.8-4.0, 3.8-4.0, 3.8-4.0), Leu 198 (3.6-3.7, 3.7-3.8, 3.8-3.9, 3.9, 3.7-4.0, 3.7-4.0) |
AZM: N3 HB: Thr 200 (2.9-3.0) N2 HB: Thr 200 (3.1) wHC: His 119 (3.8-3.9, 3.9), His 96 (3.8), Val 143 (4.0), Val 121 (3.7-3.8, 3.8-3.9) |
CA II AZM: O3 HB: Gln 92 (3.2) HC: Gln 92 (3.2), Val 121 (3.5), Phe 131 (3.5, 3.4) wHC: Gln 92 (3.6, 4.0, 3.8), Phe 131 (3.6, 3.7), Leu 198 (4.0) |
|
CA IX mimic AZM: O1 HB: Thr 199 (3.6) wHC: Trp 209 (4.0), Gln 92 (3.8, 4.0), Phe 131 (3.7, 3.8, 3.8, 3.8) | ||
|
BZM: N3 HB: Thr 200 (2.9-3.1) O2 HB: Gln 92 (3.3-3.4) HC: Phe 131 (3.3), Leu 198 (3.3) wHC: His 96 (3.7-3.8), His 119 (3.9), Val 143 (4.0), Val 121 (3.9), Phe 131 (3.5-3.6, 3.7-3.8, 3.7-3.9,3.8-3.9, 4.0) |
CA II BZM: N2 HB: Thr 200 (3.2) N1 HB: Gln 92 (3.6) wHC: Gln 92 (3.9), Phe 131(4.0), Leu 198 (4.0) |
|
|
CA IX mimic BZM: N2 HB: Thr 200 (2.9) wHC: His 94 (3.9), Thr 200 (4.0, 4.0), Phe 131 (3.9), Val 135 (3.9) | ||
|
CHL: O2 HB: His 119 (3.6) N2 HB: Thr 199 (3.5-3.6), Thr 200 (3.4-3.5) N1 HB: Thr 200 (3.0-3.1) HC: Leu 198 (3.4-3.5), Trp 209 (3.5) wHC: His 96 (3.8), His 119 (3.8, 3.9), Thr 199 (4.0), Phe 131 (3.8, 3.8, 3.8-3.9), Leu 198 (3.5-3.6) |
CA II CHL: wHC: Leu 198 (3.6, 3.6, 3.7, 3.7, 3.9) |
|
|
CA IX CHL: CL1 HB: Gln 92 (3.5) wHC: Val 121 (4.0), Leu 198 (3.8, 3.9, 3.9, 4.0) | ||
|
EZM: N2 HB: Thr 200 (3.2-3.4) HC: Leu 198 (3.4, 3.5-3.6), Thr 200 (2.9-3.0, 3.4-3.5) wHC: Trp 209 (4.0), Val 143 (4.0), His 119 (3.8, 3.9), His 96 (3.8), Thr 199 (3.9), Thr 200 (3.7), Pro 201 (3.7, 3.7-3.8), Leu 198 (3.9-4.0), Pro 202 (3.9) |
CA II EZM: wHC: Thr 200 (4.0), Phe 131 (4.0), Leu 198 (4.0) |
|
|
CA IX mimic EZM: wHC: Pro 202 (3.8) | ||
|
MZM: O1 HB: His 119 (3.4-3.6) HC: Thr 200 (3.0-3.1), Pro 201 (3.5-3.6) wHC: Thr 200 (3.8), Phe 131 (3.6, 3.7, 3.8) |
CA II MZM: HC: Gln 92 (3.5) wHC: Val 121 (4.0), Gln 92 (3.8, 4.0, 4.0) |
|
|
CA IX MZM: HC: Trp 209 (3.5), Val 121 (3.5), Gln 92 (3.4, 3.4) wHC: His 96 (4.0), His 119 (3.9, 4.0), Thr 199 (3.9), Val 121 (3.9, 4.0), Leu 198 (3.9, 3.9), Gln 92 (3.7, 3.8, 3.9) |
*
HB = hydrogen bond (2.0Å-3.6Å)
**
HC = hydrophobic contact (3.0Å -3.6Å)
***
wHC = weak hydrophobic contacts (3.6Å -4.0Å)
-CA II_AZM coordinates provided by Dr. Arthur Robbins (personal communication)