| Index | Ligand Name | Structure | PDB code | ligand desolvation |
| 1 | 3l1 | C4S dCK variant of dCK in complex with L-dA+ADP | 2zi4 | 99.89 |
| 2 | cfb | Crystal structure of human dCK complexed with clofarabine and ADP | 2a7q | 99.59 |
| 3 | 3d1 | C4S-E247A dCK variant of dCK in complex with D-dA+ADP | 2zi3 | 99.19 |
| 4 | 3tc | The structure of deoxycytidine kinase complexed with lamivudine and ADP. | 2noa | 98.95 |
| 5 | llt | Crystal structure of human dCK R104M/D133A in complex with L-dT and ADP | 3hp1 | 98.93 |
| 6 | gng | C4S dCK variant of dCK in complex with D-dG+UDP | 2zi7 | 98.86 |
| 7 | cl9 | C4S-E247A dCK variant of dCK in complex with cladribine+ADP | 2zi9 | 98.82 |
| 8 | ltt | The structure of deoxycytidine kinase complexed with troxacitabine and ADP. | 2no9 | 98.82 |
| 9 | etv | C4S dCK variant of dCK in complex with FTC+ADP | 2no6 | 98.56 |
| 10 | cl9 | C4S dCK variant of dCK in complex with cladribine+UDP | 2zia | 98.54 |
| 11 | ldc | C4S dCK variant of dCK in complex with L-dC+ADP | 2no7 | 98.39 |
| 12 | geo | C4S dCK variant of dCK in complex with gemcitabine+ADP | 2no0 | 98.22 |
| 13 | dcz | C4S dCK variant of dCK in complex with D-dC+ADP | 2no1 | 97.96 |
| 14 | dcz | Structure of human dCK complexed with 2'-Deoxycytidine and ADP, Space group C 2 2 21 | 1p60 | 97.83 |
| 15 | b86 | X-Ray structure of Human Deoxycytidine Kinase in complex with ADP and an inhibitor | 3ipx | 97.39 |
| 16 | mcy | Human dCK complex with 5-Me dC and ADP | 3kfx | 97.39 |
| 17 | dcz | Structure of human dCK complexed with 2'-Deoxycytidine and ADP, P 43 21 2 space group | 1p61 | 97.15 |
| 18 | geo | Structure of human dCK complexed with gemcitabine and ADP-MG | 1p62 | 96.34 |
| 19 | 3l1 | C4S dCK variant of dCK in complex with L-dA+UDP | 2zi5 | 93.27 |
| 20 | 3d1 | C4S dCK variant of dCK in complex with D-dA+UDP | 2zi6 | 93.02 |
| 21 | 5bt | S74E dCK in complex with 5-bromodeoxycytidine and UDP | 3qen | 92.94 |
| 22 | 1nn | Human dCK C4S-S74E mutant in complex with UDP and the F2.3.1 inhibitor (2-[({5-ETHYL-2-[3-(2-FLUOROETHOXY)-4-METHOXYPHENYL]-1,3-THIAZOL-4-YL}METHYL)SULFANYL]PYRIMIDINE-4,6-DIAMINE) | 4jlm | 92.84 |
| 23 | 1no | Human dCK C4S-S74E mutant in complex with UDP and the F2.2.1 inhibitoR (2-[({2-[3-(2-FLUOROETHOXY)-4-METHOXYPHENYL]-5-METHYL-1,3-THIAZOL-4-YL}METHYL)SULFANYL]PYRIMIDINE-4,6-DIAMINE) | 4jlk | 91.49 |
| 24 | 2y8 | Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 10 {2-{[(1R/S)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol 4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine} | 4q1e | 90.82 |
| 25 | b87 | X-Ray structure of Human Deoxycytidine Kinase in complex with an inhibitor | 3ipy | 88.93 |
| 26 | llt | S74E-R104M-D133A dCK variant in complex with L-deoxythymidine and UDP | 3qeo | 87.85 |
| 27 | 2xl | Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 5 {5-(4-{[(4,6-DIAMINOPYRIMIDIN-2-YL)SULFANYL]METHYL}-5-PROPYL-1,3-THIAZOL-2-YL)-2-METHOXYPHENOL} | 4q19 | 85.84 |
| 28 | ac2 | Human dCK complex with Acyclic Nucleoside | 3mjr | 85.71 |
| 29 | 18v | Human dCK C4S-S74E mutant in complex with UDP and the F2.4.1 inhibitor (2-[({2-[3-(2-FLUOROETHOXY)-4-METHOXYPHENYL]-5-PROPYL-1,3-THIAZOL-4-YL}METHYL)SULFANYL]PYRIMIDINE-4,6-DIAMINE) | 4jln | 84.48 |
| 30 | 2y1 | Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 9 {2-{[(1R)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine} | 4q1d | 84.48 |
| 31 | 2xn | Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 12R {N-{2-[5-(4-{(1R)-1-[(4,6-diaminopyrimidin-2-yl)sulfanyl]ethyl}-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide} | 4q1f | 83.41 |
| 32 | 2xz | Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 6 {2-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethanol} | 4q1a | 82.31 |
| 33 | 1ux | Human dCK C4S-S74E mutant in complex with UDP and the DI-43 inhibitor | 4l5b | 81.99 |
| 34 | 2y0 | Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 7 {N-(2-(3-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)phenoxy)ethyl)methanesulfonamide} | 4q1b | 80.87 |
| 35 | 1qc | Human dCK C4S-S74E mutant in complex with UDP and the DI-39 inhibitor | 4kcg | 80.69 |
| 36 | 2xm | Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 8 {2,2'-[{4-[(2R)-4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-2,3-dihydro-1,3-thiazol-2-yl]benzene-1,2-diyl}bis(oxy)]diethanol} | 4q1c | 80.02 |
| 37 | 2y7 | Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 10 {2-{[(1R/S)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol 4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine} | 4q1e | 72.86 |