TABLE 1.
Dolutegravir (DTG)- Matrix metalloproteinases (MMPs) Interactions.
| MMP-1 interactions | |||
|---|---|---|---|
| Ligand | Receptor | Type | Distance (Å) |
| Ar1 | His 218 | Pi stacking | 3.60 |
| NH | Glu 219 | Hydrogen bond | 1.98 |
| O2 | Zn 166 | Metal coordination | 2.01 |
| MMP-2 interactions | |||
|---|---|---|---|
| Ligand | Receptor | Type | Distance (Å) |
| Ar1 | His 120 | Pi stacking | 3.59 |
| NH | Ala 84 | Hydrogen bond | 2.28 |
| O1 | Zn 166 | Metal coordination | 2.19 |
| O2 | Zn 166 | Metal coordination | 2.21 |
| MMP-3 interactions | |||
|---|---|---|---|
| Ligand | Receptor | Type | Distance (Å) |
| Ar1 | His 218 | Pi stacking | 3.57 |
| Ar1 | Tyr 240 | Pi stacking | 5.32 |
| NH | Glu 219 | Hydrogen bond | 2.36 |
| O2 | Zn 479 | Metal coordination | 2.13 |
| MMP-7 interactions | |||
|---|---|---|---|
| Ligand | Receptor | Type | Distance (Å) |
| O1 | Leu 176 | Hydrogen bond | 2.02 |
| O1 | Ala 177 | Hydrogen bond | 2.07 |
| O2 | Zn 269 | Metal coordination | 2.14 |
| MMP-8 interactions | |||
|---|---|---|---|
| Ligand | Receptor | Type | Distance (Å) |
| Ar1 | His 217 | Pi stacking | 3.8 |
| O1 | Leu 180 | Hydrogen bond | 1.93 |
| O1 | Ala 181 | Hydrogen bond | 2.32 |
| O2 | Zn 469 | Metal coordination | 2.02 |
| O5 | Asn 170 | Hydrogen bond | 1.91 |
| MMP-9 interactions | |||
|---|---|---|---|
| Ligand | Receptor | Type | Distance (Å) |
| NH | Gly 186 | Hydrogen bond | 1.87 |
| O1 | Try 423 | Hydrogen bond | 1.96 |
| O3 | Pro 421 | Hydrogen bond | 2.09 |
| O4 | Zn 709 | Metal coordination | 2.14 |
| O5 | Leu 188 | Hydrogen bond | 2.80 |
| MMP-10 interactions | |||
|---|---|---|---|
| Ligand | Receptor | Type | Distance (Å) |
| Ar1 | His 217 | Pi stacking | 3.42 |
| NH | Glu 218 | Hydrogen bond | 1.99 |
| O1 | Leu 180 | Hydrogen bond | 2.67 |
| O2 | Zn 478 | Metal coordination | 2.15 |
| MMP-11 interactions | |||
|---|---|---|---|
| Ligand | Receptor | Type | Distance (Å) |
| Ar1 | His 215 | Pi stacking | 4.03 |
| Ar1 | Tyr 237 | Pi Stacking | 5.48 |
| Ar1 | Zn 490 | Cation pi | 4.63 |
| NH | Ala 178 | Hydrogen bond | 1.91 |
| O2 | Zn 490 | Metal coordination | 2.13 |
| MMP-12 interactions | |||
|---|---|---|---|
| Ligand | Receptor | Type | Distance (Å) |
| Ar1 | His 218 | Pi stacking | 3.75 |
| NH | Glu 219 | Hydrogen bond | 2.22 |
| O1 | Leu 181 | Hydrogen bond | 2.1 |
| O2 | Zn 472 | Metal coordination | 2.13 |
| MMP-13 interactions | |||
|---|---|---|---|
| Ligand | Receptor | Type | Distance (Å) |
| Ar1 | His 222 | Pi stacking | 3.72 |
| O2 | Zn 473 | Metal coordination | 2.07 |
| MMP-14 interactions | |||
|---|---|---|---|
| Ligand | Receptor | Type | Distance (Å) |
| Ar2 | His 239 | Pi stacking | 3.49 |
| O3 | Ala 258 | Hydrogen bond | 1.87 |
| O4 | Zn 584 | Metal coordination | 2.12 |
| MMP-15 interactions | |||
|---|---|---|---|
| Ligand | Receptor | Type | Distance (Å) |
| Ar1 | His 259 | Pi stacking | 3.4 |
| NH | Glu 260 | Hydrogen bond | 2.03 |
| O1 | Leu 219 | Hydrogen bond | 2.22 |
| O2 | Zn 671 | Metal coordination | 2.06 |
| MMP-16 interactions | |||
|---|---|---|---|
| Ligand | Receptor | Type | Distance (Å) |
| Ar1 | His 246 | Pi stacking | 3.34 |
| Ar1 | Tyr 268 | Pi Stacking | 5.43 |
| NH | Glu 247 | Hydrogen bond | 2.11 |
| O1 | Leu 206 | Hydrogen bond | 2.07 |
| O2 | Zn 609 | Metal coordination | 2.05 |
| MMP-17 interactions | |||
|---|---|---|---|
| Ligand | Receptor | Type | Distance (Å) |
| Ar1 | His 259 | Pi stacking | 3.89 |
| Ar1 | Zn 605 | Cation pi | 4.72 |
| NH | Ala 208 | Hydrogen bond | 1.89 |
| O2 | Zn 605 | Metal coordination | 2.09 |
| MMP-19 interactions | |||
|---|---|---|---|
| Ligand | Receptor | Type | Distance (Å) |
| O1 | Zn 510 | Metal coordination | 2.10 |
| O3 | Ala 231 | Hydrogen bond | 2.03 |
| O4 | Glu 235 | Hydrogen bond | 2.14 |
| MMP-20 interactions | |||
|---|---|---|---|
| Ligand | Receptor | Type | Distance (Å) |
| Ar1 | His 226 | Pi stacking | 3.49 |
| NH | Glu 227 | Hydrogen bond | 2.06 |
| O1 | Leu 189 | Hydrogen bond | 2.26 |
| O2 | Zn 485 | Metal coordination | 2.05 |
| MMP-21 interactions | |||
|---|---|---|---|
| Ligand | Receptor | Type | Distance (Å) |
| Ar1 | His 283 | Pi stacking | 3.52 |
| NH | Glu 284 | Hydrogen bond | 2.00 |
| O1 | Phe 249 | Hydrogen bond | 2.03 |
| O2 | Zn 571 | Metal coordination | 2.11 |
| O5 | Gln 247 | Hydrogen bond | 2.60 |
| MMP-23 interactions | |||
|---|---|---|---|
| Ligand | Receptor | Type | Distance (Å) |
| Ar1 | His 226 | Pi stacking | 3.59 |
| NH | Glu 227 | Hydrogen bond | 2.18 |
| O1 | Leu 189 | Hydrogen bond | 2.23 |
| O2 | Zn 485 | Metal coordination | 2.09 |
| MMP-24 interactions | |||
|---|---|---|---|
| Ligand | Receptor | Type | Distance (Å) |
| Ar1 | His 282 | Pi stacking | 3.44 |
| NH | Glu 283 | Hydrogen bond | 2.19 |
| O1 | Leu 242 | Hydrogen bond | 2.20 |
| O2 | Zn 647 | Metal coordination | 2.09 |
| MMP-25 interactions | |||
|---|---|---|---|
| Ligand | Receptor | Type | Distance (Å) |
| Ar1 | His 233 | Pi stacking | 3.43 |
| NH | Glu 234 | Hydrogen bond | 2.63 |
| O1 | Leu 192 | Hydrogen bond | 2.06 |
| O2 | Zn 564 | Metal coordination | 2.02 |
| MMP-26 interactions | |||
|---|---|---|---|
| Ligand | Receptor | Type | Distance (Å) |
| Ar1 | His 208 | Pi stacking | 3.41 |
| NH | Glu 209 | Hydrogen bond | 2.6 |
| O1 | Leu 171 | Hydrogen bond | 2.46 |
| O2 | Zn 263 | Metal coordination | 2.09 |
| MMP-27 interactions | |||
|---|---|---|---|
| Ligand | Receptor | Type | Distance (Å) |
| NH | Gly 177 | Hydrogen bond | 2.08 |
| O1 | Tyr 238 | Hydrogen bond | 1.79 |
| O3 | Zn 515 | Metal coordination | 2.22 |
| O4 | Zn 515 | Metal coordination | 2.27 |
| MMP-28 interactions | |||
|---|---|---|---|
| Ligand | Receptor | Type | Distance (Å) |
| Ar1 | His 240 | Pi stacking | 3.87 |
| Ar1 | Zn 522 | Cation pi | 4.75 |
| O2 | Zn 522 | Metal coordination | 2.12 |