Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T94400 | Target Info | |||
| Target Name | Mycobacterium Thymidine monophosphate kinase (MycB tmk) | ||||
| Synonyms | tmk; Thymidylic kinase; Thymidylic acid kinase; Thymidylate monophosphate kinase; Thymidylate kinase; Thymidine 5'-monophosphate kinase; TMPK; Deoxythymidine 5'-monophosphate kinase; DTMPkinase | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | MycB tmk | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Adenosine triphosphate | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF INACTIVE MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE COMPLEXED WITH THYMIDINE MONOPHOSPHATE (TMP) AT PH 4.6 (RESOLUTION 1.85 A) | PDB:1N5I | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [1] |
| PDB Sequence |
MLIAIEGVDG
10 AGKRTLVEKL20 SGAFRAAGRS30 VATLAFPRYG40 QSVAADIAAE50 ALHGEHGDLA 60 SSVYAMATLF70 ALDRAGAVHT80 IQGLCRGYDV90 VILDRYVASN100 AAYSAARLHE 110 NAAGKAAAWV120 QRIEFARLGL130 PKPDWQVLLA140 VSAELAGERS150 RGRAQRDPGR 160 ARDNYERDAE170 LQQRTGAVYA180 ELAAQGWGGR190 WLVVGADVDP200 GRLAATLA |
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| Ligand Name: Thymidine-5'-Phosphate | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE COMPLEXED WITH THYMIDINE MONOPHOSPHATE (TMP) | PDB:1GSI | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [2] |
| PDB Sequence |
MLIAIEGVDG
10 AGKRTLVEKL20 SGAFRAAGRS30 VATLAFPRYG40 QSVAADIAAE50 ALHGEHGDLA 60 SSVYAMATLF70 ALDRAGAVHT80 IQGLCRGYDV90 VILDRYVASN100 AAYSAARLHE 110 NAAGKAAAWV120 QRIEFARLGL130 PKPDWQVLLA140 VSAELAGERS150 RGRAQRDPGR 160 ARDNYERDAE170 LQQRTGAVYA180 ELAAQGWGGR190 WLVVGADVDP200 GRLAATLA |
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2'-deoxythymidine triphosphate | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE COMPLEXED WITH THYMIDINE DIPHOSPHATE (TDP) AND THYMIDINE TRIPHOSPHATE (TTP) AT PH 5.4 (1.85 A RESOLUTION) | PDB:1N5J | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [1] |
| PDB Sequence |
MLIAIEGVDG
10 AGKRTLVEKL20 SGAFRAAGRS30 VATLAFPRYG40 QSVAADIAAE50 ALHGEHGDLA 60 SSVYAMATLF70 ALDRAGAVHT80 IQGLCRGYDV90 VILDRYVASN100 AAYSAARLHE 110 NAAGKAAAWV120 QRIEFARLGL130 PKPDWQVLLA140 VSAELAGERS150 RGRAQRDPGR 160 ARDNYERDAE170 LQQRTGAVYA180 ELAAQGWGGR190 WLVVGADVDP200 GRLAATLA |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TTP or .TTP2 or .TTP3 or :3TTP;style chemicals stick;color identity;select .A:9 or .A:14 or .A:36 or .A:37 or .A:39 or .A:49 or .A:52 or .A:70 or .A:74 or .A:95 or .A:96 or .A:97 or .A:99 or .A:100 or .A:103 or .A:124 or .A:160 or .A:163 or .A:165 or .A:166 or .A:172; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASP9
2.855
ARG14
3.101
PHE36
3.349
PRO37
3.157
TYR39
2.190
ALA49
4.685
LEU52
4.031
PHE70
3.363
ARG74
2.579
ARG95
3.080
TYR96
3.985
|
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| Ligand Name: 3'-Azido-3'-Deoxythymidine-5'-Monophosphate | Ligand Info | |||||
| Structure Description | Crystal Structure Of Mycobacterium Tuberculosis Thymidylate Kinase Complexed With Azidothymidine Monophosphate (AZT-MP) (2.0 A Resolution) | PDB:1W2H | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [3] |
| PDB Sequence |
MLIAIEGVDG
10 AGKRTLVEKL20 SGAFRAAGRS30 VATLAFPRYG40 QSVAADIAAE50 ALHGEHGDLA 60 SSVYAMATLF70 ALDRAGAVHT80 IQGLCRGYDV90 VILDRYVASN100 AAYSAARLHE 110 NAAGKAAAWV120 QRIEFARLGL130 PKPDWQVLLA140 VSAELAGERD168 AELQQRTGAV 178 YAELAAQGWG188 GRWLVVGADV198 DPGRLAATLA208 P
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ATM or .ATM2 or .ATM3 or :3ATM;style chemicals stick;color identity;select .A:8 or .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:15 or .A:36 or .A:37 or .A:39 or .A:52 or .A:70 or .A:74 or .A:95 or .A:96 or .A:99 or .A:100 or .A:103 or .A:149 or .A:172; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-Hydroxymethyluridine-2'-Deoxy-5'-Monophosphate | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE COMPLEXED WITH 5-CH2OH DEOXYURIDINE MONOPHOSPHATE | PDB:1MRS | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [4] |
| PDB Sequence |
MLIAIEGVDG
10 AGKRTLVEKL20 SGAFRAAGRS30 VATLAFPRYG40 QSVAADIAAE50 ALHGEHGDLA 60 SSVYAMATLF70 ALDRAGAVHT80 IQGLCRGYDV90 VILDRYVASN100 AAYSAARLHE 110 NAAGKAAAWV120 QRIEFARLGL130 PKPDWQVLLA140 VSAELAGERS150 RGRAQRDPGR 160 ARDNYERDAE170 LQQRTGAVYA180 ELAAQGWGGR190 WLVVGADVDP200 GRLAATLA |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5HU or .5HU2 or .5HU3 or :35HU;style chemicals stick;color identity;select .A:9 or .A:36 or .A:37 or .A:39 or .A:52 or .A:70 or .A:74 or .A:94 or .A:95 or .A:96 or .A:99 or .A:100 or .A:103 or .A:124 or .A:160 or .A:163 or .A:165 or .A:166; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Deoxythymidine | Ligand Info | |||||
| Structure Description | Crystal Structure Of Mycobacterium Tuberculosis Thymidylate Kinase Complexed With Deoxythymidine (dT) (2.1 A Resolution) | PDB:1W2G | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [3] |
| PDB Sequence |
MLIAIEGVDG
10 AGKRTLVEKL20 SGAFRAAGRS30 VATLAFPRYG40 QSVAADIAAE50 ALHGEHGDLA 60 SSVYAMATLF70 ALDRAGAVHT80 IQGLCRGYDV90 VILDRYVASN100 AAYSAARLHE 110 NAAGKAAAWV120 QRIEFARLGL130 PKPDWQVLLA140 VSAELAGERR162 DNYERDAELQ 172 QRTGAVYAEL182 AAQGWGGRWL192 VVGADVDPGR202 LAATLAP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .THM or .THM2 or .THM3 or :3THM;style chemicals stick;color identity;select .A:36 or .A:37 or .A:39 or .A:52 or .A:70 or .A:74 or .A:95 or .A:96 or .A:99 or .A:100 or .A:103 or .A:163 or .A:165 or .A:166 or .A:172; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: P1-(5'-Adenosyl)P5-(5'-Thymidyl)Pentaphosphate | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE COMPLEXED WITH BISUBSTRATE INHIBITOR (TP5A) | PDB:1MRN | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [4] |
| PDB Sequence |
MLIAIEGVDG
10 AGKRTLVEKL20 SGAFRAAGRS30 VATLAFPRYG40 QSVAADIAAE50 ALHGEHGDLA 60 SSVYAMATLF70 ALDRAGAVHT80 IQGLCRGYDV90 VILDRYVASN100 AAYSAARLHE 110 NAAGKAAAWV120 QRIEFARLGL130 PKPDWQVLLA140 VSAELAGERS150 RGRAQRDPGR 160 ARDNYERDAE170 LQQRTGAVYA180 ELAAQGWGGR190 WLVVGADVDP200 GRLAATLA |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T5A or .T5A2 or .T5A3 or :3T5A;style chemicals stick;color identity;select .A:9 or .A:14 or .A:36 or .A:37 or .A:39 or .A:46 or .A:49 or .A:50 or .A:52 or .A:53 or .A:55 or .A:70 or .A:74 or .A:95 or .A:96 or .A:97 or .A:99 or .A:100 or .A:103 or .A:153 or .A:159 or .A:160 or .A:161 or .A:163 or .A:165 or .A:166; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASP9
2.896
ARG14
4.996
PHE36
3.740
PRO37
3.478
TYR39
2.571
ASP46
3.861
ALA49
3.142
GLU50
3.572
LEU52
3.819
HIS53
3.411
GLU55
3.058
PHE70
3.357
ARG74
2.723
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| Ligand Name: Thymidine-5'-diphosphate | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE COMPLEXED WITH THYMIDINE-5'-DIPHOSPHATE (TDP) | PDB:1GTV | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [2] |
| PDB Sequence |
MLIAIEGVDG
10 AGKRTLVEKL20 SGAFRAAGRS30 VATLAFPRYG40 QSVAADIAAE50 ALHGEHGDLA 60 SSVYAMATLF70 ALDRAGAVHT80 IQGLCRGYDV90 VILDRYVASN100 AAYSAARLHE 110 NAAGKAAAWV120 QRIEFARLGL130 PKPDWQVLLA140 VSAELAGERS150 RGRAQRDPGR 160 ARDNYERDAE170 LQQRTGAVYA180 ELAAQGWGGR190 WLVVGADVDP200 GRLAATLA |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TYD or .TYD2 or .TYD3 or :3TYD;style chemicals stick;color identity;select .A:9 or .A:36 or .A:37 or .A:39 or .A:52 or .A:70 or .A:74 or .A:95 or .A:96 or .A:99 or .A:100 or .A:103 or .A:163 or .A:165 or .A:166 or .A:172; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1-[1-[[5-(3-Chloranylphenoxy)pyridin-3-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione | Ligand Info | |||||
| Structure Description | Mtb TMK crystal structure in complex with compound 33 | PDB:5NRQ | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [5] |
| PDB Sequence |
MLIAIEGVDG
10 AGKRTLVEKL20 SGAFRAAGRS30 VATLAFPRYG40 QSVAADIAAE50 ALHGEHGDLA 60 SSVYAMATLF70 ALDRAGAVHT80 IQGLCRGYDV90 VILDRYVASN100 AAYSAARLHE 110 NAAGKAAAWV120 QRIEFARLGL130 PKPDWQVLLA140 VSAELAGEDA169 ELQQRTGAVY 179 AELAAQGWGG189 RWLVVGADVD199 PGRLAATLAP209
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZUI or .ZUI2 or .ZUI3 or :3ZUI;style chemicals stick;color identity;select .A:9 or .A:36 or .A:37 or .A:39 or .A:52 or .A:60 or .A:66 or .A:67 or .A:70 or .A:73 or .A:74 or .A:95 or .A:96 or .A:97 or .A:99 or .A:100 or .A:103 or .A:107 or .A:168 or .A:171 or .A:172; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: MtTMPK-IN-1 | Ligand Info | |||||
| Structure Description | Mtb TMK crystal structure in complex with compound 3 | PDB:5NRN | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [6] |
| PDB Sequence |
MLIAIEGVDG
10 AGKRTLVEKL20 SGAFRAAGRS30 VATLAFPRYG40 QSVAADIAAE50 ALHGEHGDLA 60 SSVYAMATLF70 ALDRAGAVHT80 IQGLCRGYDV90 VILDRYVASN100 AAYSAARLHE 110 NAAGKAAAWV120 QRIEFARLGL130 PKPDWQVLLA140 VSADAELQQR174 TGAVYAELAA 184 QGWGGRWLVV194 GADVDPGRLA204 ATLAPPD
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .95W or .95W2 or .95W3 or :395W;style chemicals stick;color identity;select .A:36 or .A:37 or .A:39 or .A:52 or .A:60 or .A:66 or .A:67 or .A:70 or .A:74 or .A:95 or .A:96 or .A:99 or .A:100 or .A:103 or .A:104 or .A:107 or .A:168 or .A:171 or .A:172; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-[1-[[4-(3-Chloranylphenoxy)quinolin-2-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione | Ligand Info | |||||
| Structure Description | Mtb TMK crystal structure in complex with compound 43 | PDB:5NR7 | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [7] |
| PDB Sequence |
MLIAIEGVDG
10 AGKRTLVEKL20 SGAFRAAGRS30 VATLAFPRYG40 QSVAADIAAE50 ALHGEHGDLA 60 SSVYAMATLF70 ALDRAGAVHT80 IQGLCRGYDV90 VILDRYVASN100 AAYSAARLHE 110 NAAGKAAAWV120 QRIEFARLGL130 PKPDWQVLLA140 VSAELRDAEL171 QQRTGAVYAE 181 LAAQGWGGRW191 LVVGADVDPG201 RLAATLAP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YUI or .YUI2 or .YUI3 or :3YUI;style chemicals stick;color identity;select .A:9 or .A:36 or .A:37 or .A:39 or .A:49 or .A:52 or .A:53 or .A:70 or .A:73 or .A:74 or .A:95 or .A:96 or .A:99 or .A:100 or .A:103 or .A:167 or .A:172; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[3-Cyano-6-(3-Methoxyphenyl)-2-Oxo-1h-Pyridin-4-Yl]benzoic Acid | Ligand Info | |||||
| Structure Description | Mtb TMK in complex with compound 8 | PDB:4UNN | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [8] |
| PDB Sequence |
VLIAIEGVDG
10 AGKRTLVEKL20 SGAFRAAGRS30 VATLAFPRYG40 QSVAADIAAE50 ALHGEHGDLA 60 SSVYAMATLF70 ALDRAGAVHT80 IQGLCRGYDV90 VILDRYVASN100 AAYSAARLHE 110 NAAGKAAAWV120 QRIEFARLGL130 PKPDWQVLLA140 VSDAELQQRT175 GAVYAELAAQ 185 GWGGRWLVVG195 ADVDPGRLAA205 TLAP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QZZ or .QZZ2 or .QZZ3 or :3QZZ;style chemicals stick;color identity;select .A:9 or .A:36 or .A:37 or .A:39 or .A:52 or .A:63 or .A:66 or .A:67 or .A:70 or .A:74 or .A:95 or .A:96 or .A:99 or .A:100 or .A:103 or .A:104 or .A:107; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-methyl-1-[(3~{S})-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione | Ligand Info | |||||
| Structure Description | Mtb TMK crystal structure in complex with compound 1 | PDB:5NQ5 | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | No | [7] |
| PDB Sequence |
MLIAIEGVDG
10 AGKRTLVEKL20 SGAFRAAGRS30 VATLAFPRYG40 QSVAADIAAE50 ALHGEHGDLA 60 SSVYAMATLF70 ALDRAGAVHT80 IQGLCRGYDV90 VILDRYVASN100 AAYSAARLHE 110 NAAGKAAAWV120 QRIEFARLGL130 PKPDWQVLLA140 RDNYERDAEL171 QQRTGAVYAE 181 LAAQGWGGRW191 LVVGADVDPG201 RLAATLAPPD211 V
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .952 or .9522 or .9523 or :3952;style chemicals stick;color identity;select .A:36 or .A:37 or .A:39 or .A:45 or .A:48 or .A:49 or .A:52 or .A:60 or .A:62 or .A:63 or .A:66 or .A:67 or .A:70 or .A:74 or .A:95 or .A:96 or .A:99 or .A:100 or .A:103 or .A:104 or .A:107; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[3-Cyano-2-Oxo-7-(1h-Pyrazol-4-Yl)-5,6-Dihydro-1h-Benzo[h]quinolin-4-Yl]benzoic Acid | Ligand Info | |||||
| Structure Description | Mtb TMK in complex with compound 23 | PDB:4UNR | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [8] |
| PDB Sequence |
MLIAIEGVDG
10 AGKRTLVEKL20 SGAFRAAGRS30 VATLAFPRYG40 QSVAADIAAE50 ALHGEHGDLA 60 SSVYAMATLF70 ALDRAGAVHT80 IQGLCRGYDV90 VILDRYVASN100 AAYSAARLHE 110 NAAGKAAAWV120 QRIEFARLGL130 PKPDWQVLLA140 VSAEDAELQQ173 RTGAVYAELA 183 AQGWGGRWLV193 VGADVDPGRL203 AATLAP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QZE or .QZE2 or .QZE3 or :3QZE;style chemicals stick;color identity;select .A:9 or .A:36 or .A:37 or .A:39 or .A:52 or .A:60 or .A:63 or .A:66 or .A:67 or .A:70 or .A:74 or .A:95 or .A:96 or .A:99 or .A:100 or .A:103 or .A:104 or .A:107 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[4-(3-Cyano-7-Ethyl-5-Methyl-2-Oxo-1h-1,6-Naphthyridin-4-Yl)phenyl]methanesulfonamide | Ligand Info | |||||
| Structure Description | Mtb TMK in complex with compound 40 | PDB:4UNS | ||||
| Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | No | [8] |
| PDB Sequence |
MLIAIEGVDG
10 AGKRTLVEKL20 SGAFRAAGRS30 VATLAFPRYG40 QSVAADIAAE50 ALHGEHGDLA 60 SSVYAMATLF70 ALDRAGAVHT80 IQGLCRGYDV90 VILDRYVASN100 AAYSAARLHE 110 NAAGKAAAWV120 QRIEFARLGL130 PKPDWQVLLA140 VSAEDAELQQ173 RTGAVYAELA 183 AQGWGGRWLV193 VGADVDPGRL203 AATLAP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QZ3 or .QZ32 or .QZ33 or :3QZ3;style chemicals stick;color identity;select .A:9 or .A:36 or .A:37 or .A:39 or .A:52 or .A:63 or .A:66 or .A:67 or .A:70 or .A:74 or .A:95 or .A:96 or .A:99 or .A:100 or .A:103 or .A:104 or .A:107; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[(R)-Methylsulfinyl]-2-Oxo-6-[3-(Trifluoromethoxy)phenyl]-1,2-Dihydropyridine-3-Carbonitrile | Ligand Info | |||||
| Structure Description | Mtb TMK in complex with compound 36 | PDB:4UNQ | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [8] |
| PDB Sequence |
MLIAIEGVDG
10 AGKRTLVEKL20 SGAFRAAGRS30 VATLAFPRYG40 QSVAADIAAE50 ALHGEHGDLA 60 SSVYAMATLF70 ALDRAGAVHT80 IQGLCRGYDV90 VILDRYVASN100 AAYSAARLHE 110 NAAGKAAAWV120 QRIEFARLGL130 PKPDWQVLLA140 VSAEDAELQQ173 RTGAVYAELA 183 AQGWGGRWLV193 VGADVDPGRL203 AATLAP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H6D or .H6D2 or .H6D3 or :3H6D;style chemicals stick;color identity;select .A:9 or .A:36 or .A:37 or .A:39 or .A:52 or .A:63 or .A:66 or .A:67 or .A:70 or .A:74 or .A:95 or .A:96 or .A:99 or .A:100 or .A:103 or .A:104 or .A:107 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-Methyl-7-Propyl-1,6-Naphthyridin-2(1h)-One | Ligand Info | |||||
| Structure Description | Mtb TMK in complex with compound 34 | PDB:4UNP | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [8] |
| PDB Sequence |
MLIAIEGVDG
10 AGKRTLVEKL20 SGAFRAAGRS30 VATLAFPRYG40 QSVAADIAAE50 ALHGEHGDLA 60 SSVYAMATLF70 ALDRAGAVHT80 IQGLCRGYDV90 VILDRYVASN100 AAYSAARLHE 110 NAAGKAAAWV120 QRIEFARLGL130 PKPDWQVLLA140 VAELQQRTGA177 VYAELAAQGW 187 GGRWLVVGAD197 VDPGRLAATL207 APP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TXW or .TXW2 or .TXW3 or :3TXW;style chemicals stick;color identity;select .A:37 or .A:52 or .A:63 or .A:66 or .A:70 or .A:74 or .A:95 or .A:96 or .A:99 or .A:100 or .A:103 or .A:104 or .A:107; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-ethyl-~{N}-[[4-[4-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]piperidin-1-yl]phenyl]methyl]-1,2,3,5,6,7,8,8~{a}-octahydroimidazo[1,2-a]pyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | Mtb TMK crystal structure in complex with compound 26 | PDB:6YT1 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [9] |
| PDB Sequence |
MLIAIEGVDG
10 AGKRTLVEKL20 SGAFRAAGRS30 VATLAFPRYG40 QSVAADIAAE50 ALHGEHGDLA 60 SSVYAMATLF70 ALDRAGAVHT80 IQGLCRGYDV90 VILDRYVASN100 AAYSAARLHE 110 NAAGKAAAWV120 QRIEFARLGL130 PKPDWQVLLA140 VSRDNYERDA169 ELQQRTGAVY 179 AELAAQGWGG189 RWLVVGADVD199 PGRLAATLAP209 P
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PK5 or .PK52 or .PK53 or :3PK5;style chemicals stick;color identity;select .A:9 or .A:36 or .A:37 or .A:39 or .A:45 or .A:49 or .A:52 or .A:66 or .A:67 or .A:70 or .A:74 or .A:95 or .A:96 or .A:97 or .A:99 or .A:100 or .A:103 or .A:104 or .A:163 or .A:165 or .A:166 or .A:172; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASP9
2.744
PHE36
2.710
PRO37
2.374
TYR39
2.583
ALA45
4.957
ALA49
2.458
LEU52
2.399
MET66
4.750
ALA67
4.123
PHE70
2.574
ARG74
1.915
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Mycobacterium tuberculosis thymidylate kinase: structural studies of intermediates along the reaction pathway. J Mol Biol. 2003 Apr 11;327(5):1077-92. | ||||
| REF 2 | Cryophotolysis of caged compounds: a technique for trapping intermediate states in protein crystals. Acta Crystallogr D Biol Crystallogr. 2002 Apr;58(Pt 4):607-14. | ||||
| REF 3 | The crystal structure of Mycobacterium tuberculosis thymidylate kinase in complex with 3'-azidodeoxythymidine monophosphate suggests a mechanism for competitive inhibition. Biochemistry. 2005 Jan 11;44(1):130-7. | ||||
| REF 4 | Enzymatic and structural analysis of inhibitors designed against Mycobacterium tuberculosis thymidylate kinase. New insights into the phosphoryl transfer mechanism. J Biol Chem. 2003 Feb 14;278(7):4963-71. | ||||
| REF 5 | Mtb TMK crystal structure in complex with compound 33 | ||||
| REF 6 | Mtb TMK crystal structure in complex with compound 3 | ||||
| REF 7 | Structure Guided Lead Generation toward Nonchiral M. tuberculosis Thymidylate Kinase Inhibitors. J Med Chem. 2018 Apr 12;61(7):2753-2775. | ||||
| REF 8 | Structure guided lead generation for M. tuberculosis thymidylate kinase (Mtb TMK): discovery of 3-cyanopyridone and 1,6-naphthyridin-2-one as potent inhibitors. J Med Chem. 2015 Jan 22;58(2):753-66. | ||||
| REF 9 | Endeavors towards transformation of M.?tuberculosis thymidylate kinase (MtbTMPK) inhibitors into potential antimycobacterial agents. Eur J Med Chem. 2020 Nov 15;206:112659. | ||||
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