Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T98089 | Target Info | |||
| Target Name | Deoxycytidine kinase (DCK) | ||||
| Synonyms | dCK | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | DCK | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Cytarabine | Ligand Info | |||||
| Structure Description | Structure of human dCK complexed with cytarabine and ADP-MG | PDB:1P5Z | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [1] |
| PDB Sequence |
RIKKISIEGN
29 IAAGKSTFVN39 ILKQLCEDWE49 VVPEPVARWC59 NVQSTNGGNV81 LQMMYEKPER 91 WSFTFQTYAC101 LSRIRAQLAS111 LNGKLKDAEK121 PVLFFERSVY131 SDRYIFASNL 141 YESECMNETE151 WTIYQDWHDW161 MNNQFGQSLE171 LDGIIYLQAT181 PETCLHRIYL 191 RGRNEEQGIP201 LEYLEKLHYK211 HESWLLHRTL221 KTNFDYLQEV231 PILTLDVNED 241 FKDKYESLVE251 KVKEFLSTL
|
|||||
|
|
||||||
| Ligand Name: Clofarabine | Ligand Info | |||||
| Structure Description | Crystal structure of human dCK complexed with clofarabine and ADP | PDB:2A7Q | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [2] |
| PDB Sequence |
RIKKISIEGN
29 IAAGKSTFVN39 ILKQLCEDWE49 VVPEPVARWC59 NVQSTNGGNV81 LQMMYEKPER 91 WSFTFQTYAC101 LSRIRAQLAS111 LNGKLKDAEK121 PVLFFERSVY131 SDRYIFASNL 141 YESECMNETE151 WTIYQDWHDW161 MNNQFGQSLE171 LDGIIYLQAT181 PETCLHRIYL 191 RGRNEEQGIP201 LEYLEKLHYK211 HESWLLHRTL221 KTNFDYLQEV231 PILTLDVNED 241 FKDKYESLVE251 KVKEFLSTL
|
|||||
|
|
||||||
| Ligand Name: Cladribine | Ligand Info | |||||
| Structure Description | C4S dCK variant of dCK in complex with cladribine+UDP | PDB:2ZIA | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [3] |
| PDB Sequence |
RIKKISIEGN
29 IAAGKSTFVN39 ILKQLSEDWE49 VVPEPVARWS59 NVGGNVLQMM85 YEKPERWSFT 95 FQTYACLSRI105 RAQLASLNAE120 KPVLFFERSV130 YSDRYIFASN140 LYESESMNET 150 EWTIYQDWHD160 WMNNQFGQSL170 ELDGIIYLQA180 TPETCLHRIY190 LRGRNEEQGI 200 PLEYLEKLHY210 KHESWLLHRT220 LKTNFDYLQE230 VPILTLDVNE240 DFKDKYESLV 250 EKVKEFLSTL260
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CL9 or .CL92 or .CL93 or :3CL9;style chemicals stick;color identity;select .A:30 or .A:53 or .A:55 or .A:58 or .A:82 or .A:85 or .A:86 or .A:96 or .A:97 or .A:100 or .A:104 or .A:128 or .A:133 or .A:137 or .A:141 or .A:194 or .A:197 or .A:200 or .A:204; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Telbivudine | Ligand Info | |||||
| Structure Description | S74E-R104M-D133A dCK variant in complex with L-deoxythymidine and UDP | PDB:3QEO | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [4] |
| PDB Sequence |
TRIKKISIEG
28 NIAAGKSTFV38 NILKQLSEDW48 EVVPEPVARW58 SNVELTMEQK76 NGGNVLQMMY 86 EKPERWSFTF96 QTYACLSMIR106 AQLASLNGKL116 KDAEKPVLFF126 ERSVYSARYI 136 FASNLYESES146 MNETEWTIYQ156 DWHDWMNNQF166 GQSLELDGII176 YLQATPETCL 186 HRIYLRGRNE196 EQGIPLEYLE206 KLHYKHESWL216 LHRTLKTNFD226 YLQEVPILTL 236 DVNEDFKDKY246 ESLVEKVKEF256 LSTL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LLT or .LLT2 or .LLT3 or :3LLT;style chemicals stick;color identity;select .A:30 or .A:53 or .A:55 or .A:82 or .A:85 or .A:86 or .A:96 or .A:97 or .A:100 or .A:128 or .A:133 or .A:137 or .A:141 or .A:197 or .A:200 or .A:204; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Aciclovir | Ligand Info | |||||
| Structure Description | Human dCK complex with Acyclic Nucleoside | PDB:3MJR | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [5] |
| PDB Sequence |
RIKKISIEGN
29 IAAGKSTFVN39 ILKQLSEDWE49 VVPEPVARWS59 NLTMSQKNGG79 NVLQMMYEKP 89 ERWSFTFQTY99 ACLSRIRAQL109 ASLNGKLKDA119 EKPVLFFERS129 VYSDRYIFAS 139 NLYESESMNE149 TEWTIYQDWH159 DWMNNQFGSL170 ELDGIIYLQA180 TPETCLHRIY 190 LRGRNEEQGI200 PLEYLEKLHY210 KHESWLLHRT220 LKTNFDYLQE230 VPILTLDVNE 240 DFKDKYESLV250 EKVKEFLSTL260
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AC2 or .AC22 or .AC23 or :3AC2;style chemicals stick;color identity;select .A:30 or .A:53 or .A:55 or .A:86 or .A:96 or .A:97 or .A:100 or .A:104 or .A:128 or .A:133 or .A:137 or .A:141 or .A:204 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Gemcitabine | Ligand Info | |||||
| Structure Description | C4S dCK variant of dCK in complex with gemcitabine+ADP | PDB:2NO0 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [6] |
| PDB Sequence |
TRIKKISIEG
28 NIAAGKSTFV38 NILKQLSEDW48 EVVPEPVARW58 SNVQSTQDEF68 EELTMSQKNG 78 GNVLQMMYEK88 PERWSFTFQT98 YACLSRIRAQ108 LASLNGKLKD118 AEKPVLFFER 128 SVYSDRYIFA138 SNLYESESMN148 ETEWTIYQDW158 HDWMNNQFGQ168 SLELDGIIYL 178 QATPETCLHR188 IYLRGRNEEQ198 GIPLEYLEKL208 HYKHESWLLH218 RTLKTNFDYL 228 QEVPILTLDV238 NEDFKDKYES248 LVEKVKEFLS258 TL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GEO or .GEO2 or .GEO3 or :3GEO;style chemicals stick;color identity;select .A:30 or .A:53 or .A:55 or .A:58 or .A:82 or .A:85 or .A:86 or .A:96 or .A:97 or .A:100 or .A:104 or .A:128 or .A:133 or .A:137 or .A:194 or .A:197 or .A:200 or .A:204; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Lamivudine | Ligand Info | |||||
| Structure Description | The structure of deoxycytidine kinase complexed with lamivudine and ADP. | PDB:2NOA | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [7] |
| PDB Sequence |
TRIKKISIEG
28 NIAAGKSTFV38 NILKQLSEDW48 EVVPEPVARW58 SNVQSTQDEF68 EELTMSQKNG 78 GNVLQMMYEK88 PERWSFTFQT98 YACLSRIRAQ108 LASLNGKLKD118 AEKPVLFFER 128 SVYSDRYIFA138 SNLYESESMN148 ETEWTIYQDW158 HDWMNNQFGQ168 SLELDGIIYL 178 QATPETCLHR188 IYLRGRNEEQ198 GIPLEYLEKL208 HYKHESWLLH218 RTLKTNFDYL 228 QEVPILTLDV238 NEDFKDKYES248 LVEKVKEFLS258 TL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3TC or .3TC2 or .3TC3 or :33TC;style chemicals stick;color identity;select .A:30 or .A:34 or .A:53 or .A:55 or .A:58 or .A:82 or .A:85 or .A:86 or .A:96 or .A:97 or .A:100 or .A:104 or .A:128 or .A:133 or .A:137 or .A:194 or .A:197 or .A:204; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Emtricitabine | Ligand Info | |||||
| Structure Description | C4S dCK variant of dCK in complex with FTC+ADP | PDB:2NO6 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [6] |
| PDB Sequence |
TRIKKISIEG
28 NIAAGKSTFV38 NILKQLSEDW48 EVVPEPVARW58 SNVQSTQDEF68 EELTMSQKNG 78 GNVLQMMYEK88 PERWSFTFQT98 YACLSRIRAQ108 LASLNGKLKD118 AEKPVLFFER 128 SVYSDRYIFA138 SNLYESESMN148 ETEWTIYQDW158 HDWMNNQFGQ168 SLELDGIIYL 178 QATPETCLHR188 IYLRGRNEEQ198 GIPLEYLEKL208 HYKHESWLLH218 RTLKTNFDYL 228 QEVPILTLDV238 NEDFKDKYES248 LVEKVKEFLS258 TL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ETV or .ETV2 or .ETV3 or :3ETV;style chemicals stick;color identity;select .A:30 or .A:34 or .A:53 or .A:55 or .A:58 or .A:82 or .A:85 or .A:86 or .A:96 or .A:97 or .A:100 or .A:104 or .A:128 or .A:133 or .A:137 or .A:194 or .A:197 or .A:204; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Deoxycytidine | Ligand Info | |||||
| Structure Description | C4S dCK variant of dCK in complex with D-dC+ADP | PDB:2NO1 | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | Yes | [6] |
| PDB Sequence |
TRIKKISIEG
28 NIAAGKSTFV38 NILKQLSEDW48 EVVPEPVARW58 SNVQSTQDEF68 EELTMSQKNG 78 GNVLQMMYEK88 PERWSFTFQT98 YACLSRIRAQ108 LASLNGKLKD118 AEKPVLFFER 128 SVYSDRYIFA138 SNLYESESMN148 ETEWTIYQDW158 HDWMNNQFSL170 ELDGIIYLQA 180 TPETCLHRIY190 LRGRNEEQGI200 PLEYLEKLHY210 KHESWLLHRT220 LKTNFDYLQE 230 VPILTLDVNE240 DFKDKYESLV250 EKVKEFLSTL260
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DCZ or .DCZ2 or .DCZ3 or :3DCZ;style chemicals stick;color identity;select .A:30 or .A:53 or .A:55 or .A:58 or .A:82 or .A:85 or .A:86 or .A:96 or .A:97 or .A:100 or .A:104 or .A:128 or .A:133 or .A:137 or .A:194 or .A:197 or .A:200 or .A:204; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Imatinib | Ligand Info | |||||
| Structure Description | Crystal structure of dCK mutant C3S in complex with imatinib and UDP | PDB:5MQT | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | Yes | [8] |
| PDB Sequence |
RIKKISIEGN
29 IAAGKSTFVN39 ILKQLSEDWE49 VVPEPVARWS59 NTMSQKNGGN80 VLQMMYEKPE 90 RWSFTFQTYA100 CLSRIRAQLA110 SLNGKLKDAE120 KPVLFFERSV130 YSDRYIFASN 140 LYESECMNET150 EWTIYQDWHD160 WMNNQFGQSL170 ELDGIIYLQA180 TPETCLHRIY 190 LRGRNEEQGI200 PLEYLEKLHY210 KHESWLLHRT220 LKTNFDYLQE230 VPILTLDVNE 240 DFKDKYESLV250 EKVKEFLSTL260
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .STI or .STI2 or .STI3 or :3STI;style chemicals stick;color identity;select .A:30 or .A:53 or .A:55 or .A:82 or .A:85 or .A:86 or .A:89 or .A:90 or .A:96 or .A:97 or .A:128 or .A:137 or .A:141 or .A:144 or .A:146 or .A:192 or .A:194 or .A:197 or .A:204; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Masitinib | Ligand Info | |||||
| Structure Description | Crystal structure of dCK mutant C3S in complex with masitinib and UDP | PDB:5MQL | ||||
| Method | X-ray diffraction | Resolution | 3.25 Å | Mutation | Yes | [8] |
| PDB Sequence |
TRIKKISIEG
28 NIAAGKSTFV38 NILKQLSEDW48 EVVPEPVARW58 SNTMSQKNGG79 NVLQMMYEKP 89 ERWSFTFQTY99 ACLSRIRAQL109 ASLNGKLKDA119 EKPVLFFERS129 VYSDRYIFAS 139 NLYESECMNE149 TEWTIYQDWH159 DWMNNQFGQS169 LELDGIIYLQ179 ATPETCLHRI 189 YLRGRNEEQG199 IPLEYLEKLH209 YKHESWLLHR219 TLKTNFDYLQ229 EVPILTLDVN 239 EDFKDKYESL249 VEKVKEFLST259 L
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G65 or .G652 or .G653 or :3G65;style chemicals stick;color identity;select .A:30 or .A:53 or .A:55 or .A:82 or .A:85 or .A:86 or .A:89 or .A:90 or .A:96 or .A:97 or .A:100 or .A:104 or .A:128 or .A:133 or .A:137 or .A:141 or .A:144 or .A:145 or .A:146 or .A:200 or .A:204; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE30
4.202
GLU53
3.153
VAL55
3.462
LEU82
3.532
MET85
3.269
TYR86
3.211
PRO89
3.520
GLU90
3.249
PHE96
3.434
GLN97
2.734
ALA100
4.352
|
|||||
| Ligand Name: 5-fluoro-2-deoxycytidine | Ligand Info | |||||
| Structure Description | X-Ray structure of Human Deoxycytidine Kinase in complex with ADP and an inhibitor | PDB:3IPX | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [9] |
| PDB Sequence |
RIKKISIEGN
29 IAAGKSTFVN39 ILKQLCEDWE49 VVPEPVARWC59 NVQSTNGGNV81 LQMMYEKPER 91 WSFTFQTYAC101 LSRIRAQLAS111 LNGKLKDAEK121 PVLFFERSVY131 SDRYIFASNL 141 YESECMNETE151 WTIYQDWHDW161 MNNQFGQSLE171 LDGIIYLQAT181 PETCLHRIYL 191 RGRNEEQGIP201 LEYLEKLHYK211 HESWLLHRTL221 KTNFDYLQEV231 PILTLDVNED 241 FKDKYESLVE251 KVKEFLSTL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B86 or .B862 or .B863 or :3B86;style chemicals stick;color identity;select .A:30 or .A:53 or .A:55 or .A:58 or .A:82 or .A:85 or .A:86 or .A:96 or .A:97 or .A:100 or .A:104 or .A:128 or .A:133 or .A:137 or .A:197 or .A:200 or .A:204; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Troxacitabine | Ligand Info | |||||
| Structure Description | The structure of deoxycytidine kinase complexed with troxacitabine and ADP. | PDB:2NO9 | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [7] |
| PDB Sequence |
TRIKKISIEG
28 NIAAGKSTFV38 NILKQLSEDW48 EVVPEPVARW58 SNVQSTQDEF68 EELTMSQKNG 78 GNVLQMMYEK88 PERWSFTFQT98 YACLSRIRAQ108 LASLNGKLKD118 AEKPVLFFER 128 SVYSDRYIFA138 SNLYESESMN148 ETEWTIYQDW158 HDWMNNQFGQ168 SLELDGIIYL 178 QATPETCLHR188 IYLRGRNEEQ198 GIPLEYLEKL208 HYKHESWLLH218 RTLKTNFDYL 228 QEVPILTLDV238 NEDFKDKYES248 LVEKVKEFLS258 TL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LTT or .LTT2 or .LTT3 or :3LTT;style chemicals stick;color identity;select .A:30 or .A:53 or .A:55 or .A:58 or .A:82 or .A:85 or .A:86 or .A:96 or .A:97 or .A:100 or .A:104 or .A:128 or .A:133 or .A:137 or .A:194 or .A:197 or .A:204; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: adenosine diphosphate | Ligand Info | |||||
| Structure Description | Structure of human dCK complexed with cytarabine and ADP-MG | PDB:1P5Z | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [1] |
| PDB Sequence |
RIKKISIEGN
29 IAAGKSTFVN39 ILKQLCEDWE49 VVPEPVARWC59 NVQSTNGGNV81 LQMMYEKPER 91 WSFTFQTYAC101 LSRIRAQLAS111 LNGKLKDAEK121 PVLFFERSVY131 SDRYIFASNL 141 YESECMNETE151 WTIYQDWHDW161 MNNQFGQSLE171 LDGIIYLQAT181 PETCLHRIYL 191 RGRNEEQGIP201 LEYLEKLHYK211 HESWLLHRTL221 KTNFDYLQEV231 PILTLDVNED 241 FKDKYESLVE251 KVKEFLSTL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ADP or .ADP2 or .ADP3 or :3ADP;style chemicals stick;color identity;select .B:29 or .B:30 or .B:31 or .B:32 or .B:33 or .B:34 or .B:35 or .B:36 or .B:127 or .B:188 or .B:191 or .B:192 or .B:194 or .B:238 or .B:240 or .B:241 or .B:242; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Deoxyadenosine | Ligand Info | |||||
| Structure Description | C4S dCK variant of dCK in complex with D-dA+UDP | PDB:2ZI6 | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | Yes | [10] |
| PDB Sequence |
RIKKISIEGN
1029 IAAGKSTFVN1039 ILKQLSEDWE1049 VVPEPVARWG1078 GNVLQMMYEK1088 PERWSFTFQT 1098 YACLSRIRAQ1108 LASLNAEKPV1123 LFFERSVYSD1133 RYIFASNLYE1143 SESMNETEWT 1153 IYQDWHDWMN1163 NQFGQSLELD1173 GIIYLQATPE1183 TCLHRIYLRG1193 RNEEQGIPLE 1203 YLEKLHYKHE1213 SWLLHRTLKT1223 NFDYLQEVPI1233 LTLDVNEDFK1243 DKYESLVEKV 1253 KEFLSTL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3D1 or .3D12 or .3D13 or :33D1;style chemicals stick;color identity;select .A:1030 or .A:1053 or .A:1055 or .A:1082 or .A:1085 or .A:1086 or .A:1096 or .A:1097 or .A:1100 or .A:1104 or .A:1128 or .A:1133 or .A:1137 or .A:1141 or .A:1197 or .A:1200 or .A:1204; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Uridine-5'-Diphosphate | Ligand Info | |||||
| Structure Description | C4S dCK variant of dCK in complex with L-dA+UDP | PDB:2ZI5 | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | Yes | [10] |
| PDB Sequence |
RIKKISIEGN
1029 IAAGKSTFVN1039 ILKQLSEDWE1049 VVPEPVARWK1076 NGGNVLQMMY1086 EKPERWSFTF 1096 QTYACLSRIR1106 AQLASLNAEK1121 PVLFFERSVY1131 SDRYIFASNL1141 YESESMNETE 1151 WTIYQDWHDW1161 MNNQFGQSLE1171 LDGIIYLQAT1181 PETCLHRIYL1191 RGRNEEQGIP 1201 LEYLEKLHYK1211 HESWLLHRTL1221 KTNFDYLQEV1231 PILTLDVNED1241 FKDKYESLVE 1251 KVKEFLSTL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UDP or .UDP2 or .UDP3 or :3UDP;style chemicals stick;color identity;select .A:1029 or .A:1030 or .A:1031 or .A:1032 or .A:1033 or .A:1034 or .A:1035 or .A:1036 or .A:1127 or .A:1188 or .A:1191 or .A:1192 or .A:1240 or .A:1241 or .A:1242 or .A:1243; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Valtorcitabine | Ligand Info | |||||
| Structure Description | C4S dCK variant of dCK in complex with L-dC+ADP | PDB:2NO7 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [6] |
| PDB Sequence |
TRIKKISIEG
28 NIAAGKSTFV38 NILKQLSEDW48 EVVPEPVARW58 SNVQSTQDEF68 EELTMSQKNG 78 GNVLQMMYEK88 PERWSFTFQT98 YACLSRIRAQ108 LASLNGKLKD118 AEKPVLFFER 128 SVYSDRYIFA138 SNLYESESMN148 ETEWTIYQDW158 HDWMNNQFGQ168 SLELDGIIYL 178 QATPETCLHR188 IYLRGRNEEQ198 GIPLEYLEKL208 HYKHESWLLH218 RTLKTNFDYL 228 QEVPILTLDV238 NEDFKDKYES248 LVEKVKEFLS258 TL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LDC or .LDC2 or .LDC3 or :3LDC;style chemicals stick;color identity;select .A:30 or .A:53 or .A:55 or .A:58 or .A:82 or .A:85 or .A:86 or .A:96 or .A:97 or .A:100 or .A:104 or .A:128 or .A:133 or .A:137 or .A:194 or .A:197 or .A:200 or .A:204; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2'-Deoxycytidine-5'-Monophosphate | Ligand Info | |||||
| Structure Description | Human Deoxycytidine kinase dCMP, UDP, Mg ion product complex | PDB:2QRN | ||||
| Method | X-ray diffraction | Resolution | 3.40 Å | Mutation | No | [11] |
| PDB Sequence |
RIKKISIEGN
29 IAAGKSTFVN39 ILKQLCEDWE49 VVPEPVARWC59 NVQSNGGNVL82 QMMYEKPERW 92 SFTFQTYACL102 SRIRAQLASL112 NGKLKDAEKP122 VLFFERSVYS132 DRYIFASNLY 142 ESECMNETEW152 TIYQDWHDWM162 NNQFGQSLEL172 DGIIYLQATP182 ETCLHRIYLR 192 GRNEEQGIPL202 EYLEKLHYKH212 ESWLLHRTLK222 TNFDYLQEVP232 ILTLDVNEDF 242 KDKYESLVEK252 VKEFLSTL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DCM or .DCM2 or .DCM3 or :3DCM;style chemicals stick;color identity;select .A:29 or .A:30 or .A:31 or .A:34 or .A:53 or .A:58 or .A:82 or .A:85 or .A:86 or .A:96 or .A:97 or .A:104 or .A:127 or .A:128 or .A:132 or .A:133 or .A:137 or .A:192 or .A:194 or .A:197 or .A:200 or .A:204; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN29
4.543
ILE30
3.544
ALA31
3.314
LYS34
3.507
GLU53
3.310
TRP58
3.458
LEU82
3.796
MET85
3.772
TYR86
2.498
PHE96
3.612
GLN97
3.064
|
|||||
| Ligand Name: 5'-dAMP | Ligand Info | |||||
| Structure Description | Human Deoxycytidine kinase dAMP, UDP, Mg ion product complex | PDB:2QRO | ||||
| Method | X-ray diffraction | Resolution | 3.45 Å | Mutation | No | [11] |
| PDB Sequence |
RIKKISIEGN
29 IAAGKSTFVN39 ILKQLCEDWE49 VVPEPVARWC59 NVQSNGGNVL82 QMMYEKPERW 92 SFTFQTYACL102 SRIRAQLASL112 NGKLKDAEKP122 VLFFERSVYS132 DRYIFASNLY 142 ESECMNETEW152 TIYQDWHDWM162 NNQFGQSLEL172 DGIIYLQATP182 ETCLHRIYLR 192 GRNEEQGIPL202 EYLEKLHYKH212 ESWLLHRTLK222 TNFDYLQEVP232 ILTLDVNEDF 242 KDKYESLVEK252 VKEFLSTL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D5M or .D5M2 or .D5M3 or :3D5M;style chemicals stick;color identity;select .A:29 or .A:30 or .A:31 or .A:34 or .A:53 or .A:58 or .A:82 or .A:85 or .A:86 or .A:96 or .A:97 or .A:100 or .A:104 or .A:127 or .A:128 or .A:132 or .A:133 or .A:137 or .A:138 or .A:141 or .A:192 or .A:194 or .A:197 or .A:200; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN29
4.096
ILE30
3.426
ALA31
3.069
LYS34
3.964
GLU53
2.977
TRP58
3.533
LEU82
3.623
MET85
3.647
TYR86
2.483
PHE96
3.364
GLN97
2.532
ALA100
4.888
|
|||||
| Ligand Name: 2'-deoxyuridylic acid | Ligand Info | |||||
| Structure Description | Crystal structure of dCK mutant C3S | PDB:5MQJ | ||||
| Method | X-ray diffraction | Resolution | 3.70 Å | Mutation | Yes | [8] |
| PDB Sequence |
RIKKISIEGN
29 IAAGKSTFVN39 ILKQLSEDWE49 VVPEPVARWS59 NVQSTQDENG78 GNVLQMMYEK 88 PERWSFTFQT98 YACLSRIRAQ108 LASLNGKLKD118 AEKPVLFFER128 SVYSDRYIFA 138 SNLYESECMN148 ETEWTIYQDW158 HDWMNNQFGQ168 SLELDGIIYL178 QATPETCLHR 188 IYLRGRNEEQ198 GIPLEYLEKL208 HYKHESWLLH218 RTLKTNFDYL228 QEVPILTLDV 238 NEDFKDKYES248 LVEKVKEFLS258 TL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UMP or .UMP2 or .UMP3 or :3UMP;style chemicals stick;color identity;select .A:30 or .A:31 or .A:34 or .A:53 or .A:55 or .A:58 or .A:82 or .A:85 or .A:86 or .A:96 or .A:97 or .A:100 or .A:104 or .A:127 or .A:128 or .A:133 or .A:137 or .A:192 or .A:194 or .A:197 or .A:200 or .A:204; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE30
3.131
ALA31
3.327
LYS34
3.290
GLU53
2.968
VAL55
4.107
TRP58
3.683
LEU82
3.154
MET85
3.666
TYR86
2.910
PHE96
3.524
GLN97
2.682
|
|||||
| Ligand Name: (2s,3r,5s)-5-(6-Amino-9h-Purin-9-Yl)-Tetrahydro-2-(Hydroxymethyl)furan-3-Ol | Ligand Info | |||||
| Structure Description | C4S dCK variant of dCK in complex with L-dA+UDP | PDB:2ZI5 | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | Yes | [10] |
| PDB Sequence |
RIKKISIEGN
1029 IAAGKSTFVN1039 ILKQLSEDWE1049 VVPEPVARWK1076 NGGNVLQMMY1086 EKPERWSFTF 1096 QTYACLSRIR1106 AQLASLNAEK1121 PVLFFERSVY1131 SDRYIFASNL1141 YESESMNETE 1151 WTIYQDWHDW1161 MNNQFGQSLE1171 LDGIIYLQAT1181 PETCLHRIYL1191 RGRNEEQGIP 1201 LEYLEKLHYK1211 HESWLLHRTL1221 KTNFDYLQEV1231 PILTLDVNED1241 FKDKYESLVE 1251 KVKEFLSTL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3L1 or .3L12 or .3L13 or :33L1;style chemicals stick;color identity;select .A:1030 or .A:1053 or .A:1055 or .A:1082 or .A:1085 or .A:1086 or .A:1096 or .A:1097 or .A:1100 or .A:1104 or .A:1128 or .A:1133 or .A:1137 or .A:1141 or .A:1197 or .A:1200 or .A:1204; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 5-Methyl-2'-deoxycytidine | Ligand Info | |||||
| Structure Description | Human dCK complex with 5-Me dC and ADP | PDB:3KFX | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | Yes | [12] |
| PDB Sequence |
TRIKKISIEG
28 NIAAGKSTFV38 NILKQLSEDW48 EVVPEPVARW58 SNVQSTNGGN80 VLQMMYEKPE 90 RWSFTFQTYA100 CLSRIRAQLA110 SLNGKLKDAE120 KPVLFFERSV130 YSDRYIFASN 140 LYESESMNET150 EWTIYQDWHD160 WMNNQFGQSL170 ELDGIIYLQA180 TPETCLHRIY 190 LRGRNEEQGI200 PLEYLEKLHY210 KHESWLLHRT220 LKTNFDYLQE230 VPILTLDVNE 240 DFKDKYESLV250 EKVKEFLSTL260
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MCY or .MCY2 or .MCY3 or :3MCY;style chemicals stick;color identity;select .A:30 or .A:53 or .A:55 or .A:58 or .A:82 or .A:85 or .A:86 or .A:96 or .A:97 or .A:100 or .A:104 or .A:128 or .A:133 or .A:137 or .A:194 or .A:197 or .A:200 or .A:204; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2'-Deoxyguanosine | Ligand Info | |||||
| Structure Description | C4S dCK variant of dCK in complex with D-dG+UDP | PDB:2ZI7 | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | Yes | [3] |
| PDB Sequence |
IKKISIEGNI
30 AAGKSTFVNI40 LKQLSEDWEV50 VPEPVARWSN60 VNGGNVLQMM85 YEKPERWSFT 95 FQTYACLSRI105 RAQLASLNKP122 VLFFERSVYS132 DRYIFASNLY142 ESESMNETEW 152 TIYQDWHDWM162 NNQFGQSLEL172 DGIIYLQATP182 ETCLHRIYLR192 GRNEEQGIPL 202 EYLEKLHYKH212 ESWLLHRTVP232 ILTLDVNEDF242 KDKYESLVEK252 VKEFLSTL |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GNG or .GNG2 or .GNG3 or :3GNG;style chemicals stick;color identity;select .B:30 or .B:53 or .B:55 or .B:58 or .B:82 or .B:85 or .B:86 or .B:96 or .B:97 or .B:100 or .B:104 or .B:128 or .B:132 or .B:133 or .B:137 or .B:141 or .B:192 or .B:194 or .B:197 or .B:200 or .B:204; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE30
3.603
GLU53
2.149
VAL55
3.987
TRP58
3.579
LEU82
3.261
MET85
3.225
TYR86
2.908
PHE96
3.310
GLN97
2.827
ALA100
4.455
ARG104
2.447
|
|||||
| Ligand Name: 5-Bromo-2'-deoxycytidine | Ligand Info | |||||
| Structure Description | S74E dCK in complex with 5-bromodeoxycytidine and UDP | PDB:3QEN | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [4] |
| PDB Sequence |
TRIKKISIEG
28 NIAAGKSTFV38 NILKQLSEDW48 EVVPEPVARW58 SNVQSELTME74 QKNGGNVLQM 84 MYEKPERWSF94 TFQTYACLSR104 IRAQLASLNG114 KLKDAEKPVL124 FFERSVYSDR 134 YIFASNLYES144 ESMNETEWTI154 YQDWHDWMNN164 QFGQSLELDG174 IIYLQATPET 184 CLHRIYLRGR194 NEEQGIPLEY204 LEKLHYKHES214 WLLHRTLKTN224 FDYLQEVPIL 234 TLDVNEDFKD244 KYESLVEKVK254 EFLSTL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5BT or .5BT2 or .5BT3 or :35BT;style chemicals stick;color identity;select .A:30 or .A:53 or .A:55 or .A:82 or .A:85 or .A:86 or .A:96 or .A:97 or .A:100 or .A:104 or .A:128 or .A:133 or .A:137 or .A:141 or .A:194 or .A:197 or .A:200 or .A:204; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(1-Benzothiophen-2-yl)-6-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidine | Ligand Info | |||||
| Structure Description | X-Ray structure of Human Deoxycytidine Kinase in complex with an inhibitor | PDB:3IPY | ||||
| Method | X-ray diffraction | Resolution | 2.54 Å | Mutation | No | [9] |
| PDB Sequence |
RIKKISIEGN
29 IAAGKSTFVN39 ILKQLCEDWE49 VVPEPVARWC59 NNGGNVLQMM85 YEKPERWSFT 95 FQTYACLSRI105 RAQLASLNGK115 LKDAEKPVLF125 FERSVYSDRY135 IFASNLYESE 145 CMNETEWTIY155 QDWHDWMNNQ165 FGQSLELDGI175 IYLQATPETC185 LHRIYLRGRN 195 EEQGIPLEYL205 EKLHYKHESW215 LLHRTLKTNF225 DYLQEVPILT235 LDVNEDFKDK 245 YESLVEKVKE255 FLSTL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B87 or .B872 or .B873 or :3B87;style chemicals stick;color identity;select .A:30 or .A:53 or .A:55 or .A:59 or .A:82 or .A:85 or .A:86 or .A:89 or .A:90 or .A:96 or .A:97 or .A:100 or .A:104 or .A:128 or .A:133 or .A:137 or .A:140 or .A:141 or .A:144 or .A:145 or .A:146 or .A:196 or .A:197 or .A:199 or .A:200 or .A:201 or .A:204; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE30
3.403
GLU53
3.171
VAL55
3.945
CYS59
4.760
LEU82
3.704
MET85
3.425
TYR86
3.567
PRO89
4.019
GLU90
3.283
PHE96
3.333
GLN97
3.593
ALA100
4.402
ARG104
3.687
ARG128
3.844
|
|||||
| Ligand Name: D-malate | Ligand Info | |||||
| Structure Description | X-Ray structure of Human Deoxycytidine Kinase in complex with an inhibitor | PDB:3IPY | ||||
| Method | X-ray diffraction | Resolution | 2.54 Å | Mutation | No | [9] |
| PDB Sequence |
RIKKISIEGN
29 IAAGKSTFVN39 ILKQLCEDWE49 VVPEPVARWC59 NNGGNVLQMM85 YEKPERWSFT 95 FQTYACLSRI105 RAQLASLNGK115 LKDAEKPVLF125 FERSVYSDRY135 IFASNLYESE 145 CMNETEWTIY155 QDWHDWMNNQ165 FGQSLELDGI175 IYLQATPETC185 LHRIYLRGRN 195 EEQGIPLEYL205 EKLHYKHESW215 LLHRTLKTNF225 DYLQEVPILT235 LDVNEDFKDK 245 YESLVEKVKE255 FLSTL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MLT or .MLT2 or .MLT3 or :3MLT;style chemicals stick;color identity;select .A:29 or .A:30 or .A:31 or .A:34 or .A:35 or .A:53 or .A:55 or .A:56 or .A:59 or .A:127 or .A:128 or .A:192 or .A:194; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (R)-2-((1-(2-(3-(2-Fluoroethoxy)-4-Methoxyphenyl)-5-Methylthiazol-4-Yl)ethyl)thio)pyrimidine-4,6-Diamine | Ligand Info | |||||
| Structure Description | 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} | PDB:4Q1E | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [13] |
| PDB Sequence |
RIKKISIEGN
29 IAAGKSTFVN39 ILKQLSEDWE49 VVPEPVARWS59 NLTMEQKNGG79 NVLQMMYEKP 89 ERWSFTFQTY99 ACLSRIRAQL109 ASLNGKLKDA119 EKPVLFFERS129 VYSDRYIFAS 139 NLYESESMNE149 TEWTIYQDWH159 DWMNNQFGQS169 LELDGIIYLQ179 ATPETCLHRI 189 YLRGRNEEQG199 IPLEYLEKLH209 YKHESWLLHR219 TLKTNFDYLQ229 EVPILTLDVN 239 EDFKDKYESL249 VEKVKEFLST259 L
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2Y8 or .2Y82 or .2Y83 or :32Y8;style chemicals stick;color identity;select .A:30 or .A:53 or .A:55 or .A:82 or .A:85 or .A:86 or .A:89 or .A:96 or .A:97 or .A:100 or .A:104 or .A:128 or .A:133 or .A:137 or .A:140 or .A:141 or .A:144 or .A:146 or .A:204 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (S)-2-((1-(2-(3-(2-Fluoroethoxy)-4-Methoxyphenyl)-5-Methylthiazol-4-Yl)ethyl)thio)pyrimidine-4,6-Diamine | Ligand Info | |||||
| Structure Description | 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} | PDB:4Q1E | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [13] |
| PDB Sequence |
RIKKISIEGN
29 IAAGKSTFVN39 ILKQLSEDWE49 VVPEPVARWS59 NLTMEQKNGG79 NVLQMMYEKP 89 ERWSFTFQTY99 ACLSRIRAQL109 ASLNGKLKDA119 EKPVLFFERS129 VYSDRYIFAS 139 NLYESESMNE149 TEWTIYQDWH159 DWMNNQFGQS169 LELDGIIYLQ179 ATPETCLHRI 189 YLRGRNEEQG199 IPLEYLEKLH209 YKHESWLLHR219 TLKTNFDYLQ229 EVPILTLDVN 239 EDFKDKYESL249 VEKVKEFLST259 L
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2Y7 or .2Y72 or .2Y73 or :32Y7;style chemicals stick;color identity;select .A:30 or .A:59 or .A:82 or .A:86 or .A:194 or .A:196 or .A:197 or .A:199 or .A:200 or .A:201 or .A:204; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-5-Methyl-1,3-Thiazol-4-Yl}methyl)sulfanyl]pyrimidine-4,6-Diamine | Ligand Info | |||||
| Structure Description | 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) | PDB:4JLK | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | Yes | [14] |
| PDB Sequence |
RIKKISIEGN
29 IAAGKSTFVN39 ILKQLSEDWE49 VVPEPVARWS59 NLTMEQKNGG79 NVLQMMYEKP 89 ERWSFTFQTY99 ACLSRIRAQL109 ASLNGKLKDA119 EKPVLFFERS129 VYSDRYIFAS 139 NLYESESMNE149 TEWTIYQDWH159 DWMNNGQSLE171 LDGIIYLQAT181 PETCLHRIYL 191 RGRNEEQGIP201 LEYLEKLHYK211 HESWLLHRTL221 KTNFDYLQEV231 PILTLDVNED 241 FKDKYESLVE251 KVKEFLSTL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1NO or .1NO2 or .1NO3 or :31NO;style chemicals stick;color identity;select .A:30 or .A:53 or .A:55 or .A:59 or .A:82 or .A:85 or .A:86 or .A:89 or .A:96 or .A:97 or .A:100 or .A:104 or .A:128 or .A:133 or .A:137 or .A:140 or .A:141 or .A:144 or .A:146 or .A:194 or .A:196 or .A:197 or .A:199 or .A:200 or .A:201 or .A:204; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE30
4.175
GLU53
3.008
VAL55
3.579
SER59
3.819
LEU82
3.668
MET85
4.011
TYR86
3.595
PRO89
3.357
PHE96
3.786
GLN97
2.963
ALA100
3.805
ARG104
4.369
ARG128
3.236
|
|||||
| Ligand Name: 2-(5-(4-(((4,6-Diaminopyrimidin-2-Yl)thio)methyl)-5-Propylthiazol-2-Yl)-2-Methoxyphenoxy)ethan-1-Ol | Ligand Info | |||||
| Structure Description | 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} | PDB:4Q1A | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [13] |
| PDB Sequence |
RIKKISIEGN
29 IAAGKSTFVN39 ILKQLSEDWE49 VVPEPVARWS59 LTMEQKNGGN80 VLQMMYEKPE 90 RWSFTFQTYA100 CLSRIRAQLA110 SLNGKLKDAE120 KPVLFFERSV130 YSDRYIFASN 140 LYESESMNET150 EWTIYQDWHD160 WMNNQFGQSL170 ELDGIIYLQA180 TPETCLHRIY 190 LRGRNEEQGI200 PLEYLEKLHY210 KHESWLLHRT220 LKTNFDYLQE230 VPILTLDVNE 240 DFKDKYESLV250 EKVKEFLSTL260
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2XZ or .2XZ2 or .2XZ3 or :32XZ;style chemicals stick;color identity;select .A:30 or .A:53 or .A:55 or .A:82 or .A:85 or .A:86 or .A:89 or .A:96 or .A:97 or .A:100 or .A:104 or .A:128 or .A:133 or .A:137 or .A:141 or .A:144 or .A:146 or .A:204; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[5-(4-{[(4,6-Diaminopyrimidin-2-Yl)sulfanyl]methyl}-5-Propyl-1,3-Thiazol-2-Yl)-2-Methoxyphenoxy]-2-Methylpropan-2-Ol | Ligand Info | |||||
| Structure Description | Human dCK C4S-S74E mutant in complex with UDP and the DI-43 inhibitor | PDB:4L5B | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | Yes | [14] |
| PDB Sequence |
RIKKISIEGN
29 IAAGKSTFVN39 ILKQLSEDWE49 VVPEPVARWS59 NLTMEQKNGG79 NVLQMMYEKP 89 ERWSFTFQTY99 ACLSRIRAQL109 ASLNGKLKDA119 EKPVLFFERS129 VYSDRYIFAS 139 NLYESESMNE149 TEWTIYQDWH159 DWMNNQFGQS169 LELDGIIYLQ179 ATPETCLHRI 189 YLRGRNEEQG199 IPLEYLEKLH209 YKHESWLLHR219 TLKTNFDYLQ229 EVPILTLDVN 239 EDFKDKYESL249 VEKVKEFLST259 L
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1UX or .1UX2 or .1UX3 or :31UX;style chemicals stick;color identity;select .A:30 or .A:53 or .A:55 or .A:82 or .A:85 or .A:86 or .A:89 or .A:96 or .A:97 or .A:100 or .A:104 or .A:128 or .A:132 or .A:133 or .A:137 or .A:140 or .A:141 or .A:144 or .A:146 or .A:197 or .A:200 or .A:204; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE30
3.667
GLU53
2.863
VAL55
3.382
LEU82
3.874
MET85
4.004
TYR86
3.404
PRO89
3.255
PHE96
3.468
GLN97
2.790
ALA100
4.256
ARG104
4.396
|
|||||
| Ligand Name: (R)-2-((1-(2-(3-(2-Fluoroethoxy)-4-Methoxyphenyl)-5-Propylthiazol-4-Yl)ethyl)thio)pyrimidine-4,6-Diamine | Ligand Info | |||||
| Structure Description | 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} | PDB:4Q1D | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [13] |
| PDB Sequence |
RIKKISIEGN
29 IAAGKSTFVN39 ILKQLSEDWE49 VVPEPVARWS59 NLTMEQKNGG79 NVLQMMYEKP 89 ERWSFTFQTY99 ACLSRIRAQL109 ASLNGKLKDA119 EKPVLFFERS129 VYSDRYIFAS 139 NLYESESMNE149 TEWTIYQDWH159 DWMNNQFGQS169 LELDGIIYLQ179 ATPETCLHRI 189 YLRGRNEEQG199 IPLEYLEKLH209 YKHESWLLHR219 TLKTNFDYLQ229 EVPILTLDVN 239 EDFKDKYESL249 VEKVKEFLST259 L
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2Y1 or .2Y12 or .2Y13 or :32Y1;style chemicals stick;color identity;select .A:30 or .A:53 or .A:55 or .A:59 or .A:82 or .A:85 or .A:86 or .A:89 or .A:96 or .A:97 or .A:100 or .A:104 or .A:128 or .A:132 or .A:133 or .A:137 or .A:140 or .A:141 or .A:144 or .A:146 or .A:197 or .A:200 or .A:204 or .A:208; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE30
3.964
GLU53
2.917
VAL55
3.314
SER59
4.554
LEU82
3.670
MET85
3.546
TYR86
3.358
PRO89
3.274
PHE96
4.030
GLN97
3.007
ALA100
4.346
ARG104
4.423
|
|||||
| Ligand Name: 1-(5-(4-(((2,6-Diaminopyrimidin-4-Yl)thio)methyl)-5-Propylthiazol-2-Yl)-2-Methoxyphenoxy)-2-Methylpropan-2-Ol | Ligand Info | |||||
| Structure Description | Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 4 [1-[5-(4-{[(2,6-diaminopyrimidin-4-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpropan-2-ol] | PDB:4Q18 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [13] |
| PDB Sequence |
IKKISIEGNI
30 AAGKSTFVNI40 LKQLSEDWEV50 VPEPVARWSN60 LTMEQKNGGN80 VLQMMYEKPE 90 RWSFTFQTYA100 CLSRIRAQLA110 SLNGKLKDAE120 KPVLFFERSV130 YSDRYIFASN 140 LYESESMNET150 EWTIYQDWHD160 WMNNQFGQSL170 ELDGIIYLQA180 TPETCLHRIY 190 LRGRNEEQGI200 PLEYLEKLHY210 KHESWLLHRT220 LKTNFDYLQE230 VPILTLDVNE 240 DFKDKYESLV250 EKVKEFLSTL260
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2XJ or .2XJ2 or .2XJ3 or :32XJ;style chemicals stick;color identity;select .A:30 or .A:53 or .A:55 or .A:59 or .A:82 or .A:85 or .A:86 or .A:89 or .A:96 or .A:97 or .A:100 or .A:104 or .A:128 or .A:133 or .A:137 or .A:141 or .A:144 or .A:146 or .A:196 or .A:197 or .A:199 or .A:200 or .A:201 or .A:204; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE30
3.361
GLU53
3.279
VAL55
3.554
SER59
3.239
LEU82
3.453
MET85
3.785
TYR86
3.487
PRO89
3.635
PHE96
3.674
GLN97
2.760
ALA100
3.985
ARG104
4.676
|
|||||
| Ligand Name: 2,2'-((4-(4-(((4,6-Diaminopyrimidin-2-Yl)thio)methyl)-5-Propylthiazol-2-Yl)-1,2-Phenylene)bis(Oxy))bis(Ethan-1-Ol) | Ligand Info | |||||
| Structure Description | 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} | PDB:4Q1C | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [13] |
| PDB Sequence |
RIKKISIEGN
29 IAAGKSTFVN39 ILKQLSEDWE49 VVPEPVARWS59 LTMEQKNGGN80 VLQMMYEKPE 90 RWSFTFQTYA100 CLSRIRAQLA110 SLNGKLKDAE120 KPVLFFERSV130 YSDRYIFASN 140 LYESESMNET150 EWTIYQDWHD160 WMNNQFGQSL170 ELDGIIYLQA180 TPETCLHRIY 190 LRGRNEEQGI200 PLEYLEKLHY210 KHESWLLHRT220 LKTNFDYLQE230 VPILTLDVNE 240 DFKDKYESLV250 EKVKEFLSTL260
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2XM or .2XM2 or .2XM3 or :32XM;style chemicals stick;color identity;select .A:30 or .A:53 or .A:55 or .A:59 or .A:82 or .A:85 or .A:86 or .A:87 or .A:89 or .A:96 or .A:97 or .A:100 or .A:104 or .A:128 or .A:133 or .A:137 or .A:140 or .A:141 or .A:144 or .A:146 or .A:204; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE30
4.063
GLU53
3.206
VAL55
3.693
SER59
4.881
LEU82
3.797
MET85
4.016
TYR86
3.358
GLU87
4.480
PRO89
3.457
PHE96
3.514
GLN97
2.819
|
|||||
| Ligand Name: 2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-1,3-Thiazol-4-Yl}methyl)sulfanyl]pyrimidine-4,6-Diamine | Ligand Info | |||||
| Structure Description | Human dCK C4S-S74E mutant in complex with UDP and the F2.1.1 inhibitor (2-[({2-[3-(2-FLUOROETHOXY)-4-METHOXYPHENYL]-1,3-THIAZOL-4-YL}METHYL)SULFANYL]PYRIMIDINE-4,6-DIAMINE) | PDB:4JLJ | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [15] |
| PDB Sequence |
RIKKISIEGN
29 IAAGKSTFVN39 ILKQLSEDWE49 VVPEPVARWS59 NELTMEQKNG78 GNVLQMMYEK 88 PERWSFTFQT98 YACLSRIRAQ108 LASLNGKLKD118 AEKPVLFFER128 SVYSDRYIFA 138 SNLYESESMN148 ETEWTIYQDW158 HDWMNNQFGQ168 SLELDGIIYL178 QATPETCLHR 188 IYLRGRNEEQ198 GIPLEYLEKL208 HYKHESWLLH218 RTLKTNFDYL228 QEVPILTLDV 238 NEDFKDKYES248 LVEKVKEFLS258 TL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1NM or .1NM2 or .1NM3 or :31NM;style chemicals stick;color identity;select .A:30 or .A:53 or .A:55 or .A:59 or .A:82 or .A:85 or .A:86 or .A:89 or .A:96 or .A:97 or .A:100 or .A:104 or .A:128 or .A:133 or .A:137 or .A:140 or .A:141 or .A:144 or .A:146 or .A:194 or .A:196 or .A:197 or .A:199 or .A:200 or .A:201 or .A:203 or .A:204 or .A:207; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE30
4.361
GLU53
3.277
VAL55
3.450
SER59
3.641
LEU82
3.622
MET85
3.821
TYR86
3.015
PRO89
3.760
PHE96
3.656
GLN97
2.896
ALA100
4.275
ARG104
4.514
ARG128
3.525
ASP133
2.953
|
|||||
| Ligand Name: 5-(4-(((4,6-Diaminopyrimidin-2-Yl)thio)methyl)-5-Propylthiazol-2-Yl)-2-Methoxyphenol | Ligand Info | |||||
| Structure Description | 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} | PDB:4Q19 | ||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | Yes | [13] |
| PDB Sequence |
IKKISIEGNI
30 AAGKSTFVNI40 LKQLSEDWEV50 VPEPVARWSL71 TMEQKNGGNV81 LQMMYEKPER 91 WSFTFQTYAC101 LSRIRAQLAS111 LGKLKDAEKP122 VLFFERSVYS132 DRYIFASNLY 142 ESESMNETEW152 TIYQDWHDWM162 NNQFGQSLEL172 DGIIYLQATP182 ETCLHRIYLR 192 GRNEEQGIPL202 EYLEKLHYKH212 ESWLLHRTLK222 TNFDYLQEVP232 ILTLDVNEDF 242 KDKYESLVEK252 VKEFLSTL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2XL or .2XL2 or .2XL3 or :32XL;style chemicals stick;color identity;select .A:30 or .A:53 or .A:55 or .A:82 or .A:85 or .A:86 or .A:89 or .A:96 or .A:97 or .A:100 or .A:104 or .A:128 or .A:133 or .A:137 or .A:141 or .A:146 or .A:197 or .A:204 or .A:208; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-{2-[5-(4-{[(4,6-Diaminopyrimidin-2-Yl)sulfanyl]methyl}-5-Propyl-1,3-Thiazol-2-Yl)-2-Methoxyphenoxy]ethyl}methanesulfonamide | Ligand Info | |||||
| Structure Description | Human dCK C4S-S74E mutant in complex with UDP and the DI-39 inhibitor | PDB:4KCG | ||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | Yes | [16] |
| PDB Sequence |
RIKKISIEGN
29 IAAGKSTFVN39 ILKQLSEDWE49 VVPEPVARWS59 NTMEQKNGGN80 VLQMMYEKPE 90 RWSFTFQTYA100 CLSRIRAQLA110 SLNGKLKDAE120 KPVLFFERSV130 YSDRYIFASN 140 LYESESMNET150 EWTIYQDWHD160 WMNNQFGQSL170 ELDGIIYLQA180 TPETCLHRIY 190 LRGRNEEQGI200 PLEYLEKLHY210 KHESWLLHRT220 LKTNFDYLQE230 VPILTLDVNE 240 DFKDKYESLV250 EKVKEFLSTL260
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1QC or .1QC2 or .1QC3 or :31QC;style chemicals stick;color identity;select .A:30 or .A:53 or .A:55 or .A:82 or .A:85 or .A:86 or .A:89 or .A:96 or .A:97 or .A:100 or .A:104 or .A:128 or .A:133 or .A:137 or .A:140 or .A:141 or .A:144 or .A:146 or .A:196 or .A:200 or .A:201 or .A:204 or .A:207; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE30
3.875
GLU53
3.231
VAL55
3.043
LEU82
3.634
MET85
3.714
TYR86
3.135
PRO89
3.370
PHE96
3.869
GLN97
2.957
ALA100
4.308
ARG104
4.274
ARG128
3.673
|
|||||
| Ligand Name: N-{2-[5-(4-{(1r)-1-[(4,6-Diaminopyrimidin-2-Yl)sulfanyl]ethyl}-5-Methyl-1,3-Thiazol-2-Yl)-2-Methoxyphenoxy]ethyl}methanesulfonamide | Ligand Info | |||||
| Structure Description | 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} | PDB:4Q1F | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [13] |
| PDB Sequence |
RIKKISIEGN
29 IAAGKSTFVN39 ILKQLSEDWE49 VVPEPVARWS59 NLTMEQKNGG79 NVLQMMYEKP 89 ERWSFTFQTY99 ACLSRIRAQL109 ASLNGKLKDA119 EKPVLFFERS129 VYSDRYIFAS 139 NLYESESMNE149 TEWTIYQDWH159 DWMNNQFGQS169 LELDGIIYLQ179 ATPETCLHRI 189 YLRGRNEEQG199 IPLEYLEKLH209 YKHESWLLHR219 TLKTNFDYLQ229 EVPILTLDVN 239 EDFKDKYESL249 VEKVKEFLST259 L
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2XN or .2XN2 or .2XN3 or :32XN;style chemicals stick;color identity;select .A:30 or .A:53 or .A:55 or .A:82 or .A:85 or .A:86 or .A:89 or .A:96 or .A:97 or .A:100 or .A:104 or .A:128 or .A:132 or .A:133 or .A:137 or .A:140 or .A:141 or .A:144 or .A:203 or .A:204 or .A:207 or .A:208; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE30
3.699
GLU53
2.775
VAL55
3.354
LEU82
3.455
MET85
3.761
TYR86
3.309
PRO89
3.401
PHE96
3.899
GLN97
2.721
ALA100
4.346
ARG104
3.954
|
|||||
| Ligand Name: 2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-5-Propyl-1,3-Thiazol-4-Yl}methyl)sulfanyl]pyrimidine-4,6-Diamine | Ligand Info | |||||
| Structure Description | 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) | PDB:4JLN | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [15] |
| PDB Sequence |
RIKKISIEGN
29 IAAGKSTFVN39 ILKQLSEDWE49 VVPEPVARWS59 NELTMEQKNG78 GNVLQMMYEK 88 PERWSFTFQT98 YACLSRIRAQ108 LASLNGKLKD118 AEKPVLFFER128 SVYSDRYIFA 138 SNLYESESMN148 ETEWTIYQDW158 HDWMNNQFGQ168 SLELDGIIYL178 QATPETCLHR 188 IYLRGRNEEQ198 GIPLEYLEKL208 HYKHESWLLH218 RTLKTNFDYL228 QEVPILTLDV 238 NEDFKDKYES248 LVEKVKEFLS258 TL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .18V or .18V2 or .18V3 or :318V;style chemicals stick;color identity;select .A:30 or .A:53 or .A:55 or .A:59 or .A:82 or .A:85 or .A:86 or .A:89 or .A:96 or .A:97 or .A:100 or .A:104 or .A:128 or .A:133 or .A:137 or .A:141 or .A:144 or .A:146 or .A:197 or .A:203 or .A:204 or .A:207; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE30
4.271
GLU53
2.805
VAL55
3.577
SER59
4.467
LEU82
3.645
MET85
3.857
TYR86
3.340
PRO89
3.742
PHE96
3.724
GLN97
2.884
ALA100
4.063
|
|||||
| Ligand Name: N-(2-(3-(4-(((4,6-Diaminopyrimidin-2-Yl)thio)methyl)-5-Propylthiazol-2-Yl)phenoxy)ethyl)methanesulfonamide | Ligand Info | |||||
| Structure Description | 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} | PDB:4Q1B | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [13] |
| PDB Sequence |
RIKKISIEGN
29 IAAGKSTFVN39 ILKQLSEDWE49 VVPEPVARWS59 TMEQKNGGNV81 LQMMYEKPER 91 WSFTFQTYAC101 LSRIRAQLAS111 LNGKLKDAEK121 PVLFFERSVY131 SDRYIFASNL 141 YESESMNETE151 WTIYQDWHDW161 MNNQFGQSLE171 LDGIIYLQAT181 PETCLHRIYL 191 RGRNEEQGIP201 LEYLEKLHYK211 HESWLLHRTL221 KTNFDYLQEV231 PILTLDVNED 241 FKDKYESLVE251 KVKEFLSTL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2Y0 or .2Y02 or .2Y03 or :32Y0;style chemicals stick;color identity;select .A:30 or .A:53 or .A:55 or .A:59 or .A:82 or .A:85 or .A:86 or .A:89 or .A:96 or .A:97 or .A:100 or .A:104 or .A:128 or .A:133 or .A:137 or .A:140 or .A:141 or .A:144 or .A:146 or .A:203 or .A:204 or .A:207; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE30
4.588
GLU53
3.314
VAL55
3.471
SER59
4.868
LEU82
3.533
MET85
3.730
TYR86
3.221
PRO89
4.126
PHE96
3.976
GLN97
3.061
ALA100
4.177
|
|||||
| Ligand Name: 2-[({5-Ethyl-2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-1,3-Thiazol-4-Yl}methyl)sulfanyl]pyrimidine-4,6-Diamine | Ligand Info | |||||
| Structure Description | 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) | PDB:4JLM | ||||
| Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | Yes | [15] |
| PDB Sequence |
TRIKKISIEG
28 NIAAGKSTFV38 NILKQLSEDW48 EVVPEPVARW58 SNELTMEQKN77 GGNVLQMMYE 87 KPERWSFTFQ97 TYACLSRIRA107 QLASLNGKLK117 DAEKPVLFFE127 RSVYSDRYIF 137 ASNLYESESM147 NETEWTIYQD157 WHDWMNNQFG167 QSLELDGIIY177 LQATPETCLH 187 RIYLRGRNEE197 QGIPLEYLEK207 LHYKHESWLL217 HRTLKTNFDY227 LQEVPILTLD 237 VNEDFKDKYE247 SLVEKVKEFL257 STL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1NN or .1NN2 or .1NN3 or :31NN;style chemicals stick;color identity;select .A:30 or .A:53 or .A:55 or .A:59 or .A:60 or .A:82 or .A:85 or .A:86 or .A:89 or .A:96 or .A:97 or .A:100 or .A:104 or .A:128 or .A:133 or .A:137 or .A:140 or .A:141 or .A:144 or .A:146 or .A:194 or .A:196 or .A:197 or .A:199 or .A:200 or .A:201 or .A:204 or .A:207; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE30
3.168
GLU53
3.243
VAL55
3.622
SER59
4.051
ASN60
4.565
LEU82
3.635
MET85
3.783
TYR86
1.193
PRO89
3.373
PHE96
4.044
GLN97
2.931
ALA100
3.780
ARG104
4.384
ARG128
3.379
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure of human dCK suggests strategies to improve anticancer and antiviral therapy. Nat Struct Biol. 2003 Jul;10(7):513-9. | ||||
| REF 2 | The structure of human deoxycytidine kinase in complex with clofarabine reveals key interactions for prodrug activation. Acta Crystallogr D Biol Crystallogr. 2006 Feb;62(Pt 2):133-9. | ||||
| REF 3 | Elucidation of different binding modes of purine nucleosides to human deoxycytidine kinase. J Med Chem. 2008 Jul 24;51(14):4219-25. | ||||
| REF 4 | Post-translational phosphorylation of serine 74 of human deoxycytidine kinase favors the enzyme adopting the open conformation making it competent for nucleoside binding and release. Biochemistry. 2011 Apr 12;50(14):2870-80. | ||||
| REF 5 | The sugar ring of the nucleoside is required for productive substrate positioning in the active site of human deoxycytidine kinase (dCK): implications for the development of dCK-activated acyclic guanine analogues. J Med Chem. 2010 Aug 12;53(15):5792-800. | ||||
| REF 6 | Nonenantioselectivity property of human deoxycytidine kinase explained by structures of the enzyme in complex with L- and D-nucleosides. J Med Chem. 2007 Jun 28;50(13):3004-14. | ||||
| REF 7 | Structural basis for activation of the therapeutic L-nucleoside analogs 3TC and troxacitabine by human deoxycytidine kinase. Nucleic Acids Res. 2007;35(1):186-92. | ||||
| REF 8 | Dual protein kinase and nucleoside kinase modulators for rationally designed polypharmacology. Nat Commun. 2017 Nov 10;8(1):1420. | ||||
| REF 9 | Lead optimization and structure-based design of potent and bioavailable deoxycytidine kinase inhibitors. Bioorg Med Chem Lett. 2009 Dec 1;19(23):6784-7. | ||||
| REF 10 | Structural basis for substrate promiscuity of dCK. J Mol Biol. 2008 May 2;378(3):607-21. | ||||
| REF 11 | Structures of human deoxycytidine kinase product complexes. Acta Crystallogr D Biol Crystallogr. 2007 Dec;63(Pt 12):1201-7. | ||||
| REF 12 | Structural and kinetic characterization of human deoxycytidine kinase variants able to phosphorylate 5-substituted deoxycytidine and thymidine analogues. Biochemistry. 2010 Aug 10;49(31):6784-90. | ||||
| REF 13 | Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability. J Med Chem. 2014 Nov 26;57(22):9480-94. | ||||
| REF 14 | Development of new deoxycytidine kinase inhibitors and noninvasive in vivo evaluation using positron emission tomography. J Med Chem. 2013 Sep 12;56(17):6696-708. | ||||
| REF 15 | Structural characterization of new deoxycytidine kinase inhibitors rationalizes the affinity-determining moieties of the molecules. Acta Crystallogr D Biol Crystallogr. 2014 Jan;70(Pt 1):68-78. | ||||
| REF 16 | Co-targeting of convergent nucleotide biosynthetic pathways for leukemia eradication. J Exp Med. 2014 Mar 10;211(3):473-86. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.