Target Binding Site Detail

Content Navigation (  All   None )                                      
Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
KTHY_MYCTU
Ligand General Information  Top
Ligand Name Thymidine-5'-diphosphate Ligand Info
Canonical SMILES CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)O)O
InChI 1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChIKey UJLXYODCHAELLY-XLPZGREQSA-N
PubChem Compound ID 164628
Drug Binding Sites of Target  Top
PDB ID: 1GTV      CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE COMPLEXED WITH THYMIDINE-5'-DIPHOSPHATE (TDP)
Method X-ray diffraction Resolution 1.55 Å Mutation No [1]
PDB Sequence
MLIAIEGVDG
10
AGKRTLVEKL
20
SGAFRAAGRS
30
VATLAFPRYG
40
QSVAADIAAE
50

ALHGEHGDLA
60
SSVYAMATLF
70
ALDRAGAVHT
80
IQGLCRGYDV
90
VILDRYVASN
100

AAYSAARLHE
110
NAAGKAAAWV
120
QRIEFARLGL
130
PKPDWQVLLA
140
VSAELAGERS
150

RGRAQRDPGR
160
ARDNYERDAE
170
LQQRTGAVYA
180
ELAAQGWGGR
190
WLVVGADVDP
200

GRLAATLA
Residue
Distance (Å)
ASP9
2.666
PHE36
3.755
PRO37
3.669
TYR39
2.872
LEU52
3.869
PHE70
3.289
ARG74
2.898
ARG95
3.014
Residue
Distance (Å)
TYR96
4.169
SER99
3.752
ASN100
2.899
TYR103
3.317
ASP163
3.974
TYR165
3.298
GLU166
2.940
GLN172
4.741
PDB ID: 1N5J      CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE COMPLEXED WITH THYMIDINE DIPHOSPHATE (TDP) AND THYMIDINE TRIPHOSPHATE (TTP) AT PH 5.4 (1.85 A RESOLUTION)
Method X-ray diffraction Resolution 1.85 Å Mutation No [2]
PDB Sequence
MLIAIEGVDG
10
AGKRTLVEKL
20
SGAFRAAGRS
30
VATLAFPRYG
40
QSVAADIAAE
50

ALHGEHGDLA
60
SSVYAMATLF
70
ALDRAGAVHT
80
IQGLCRGYDV
90
VILDRYVASN
100

AAYSAARLHE
110
NAAGKAAAWV
120
QRIEFARLGL
130
PKPDWQVLLA
140
VSAELAGERS
150

RGRAQRDPGR
160
ARDNYERDAE
170
LQQRTGAVYA
180
ELAAQGWGGR
190
WLVVGADVDP
200

GRLAATLA
Residue
Distance (Å)
ASP9
2.751
ARG14
4.390
PHE36
3.782
PRO37
3.672
TYR39
2.724
LEU52
3.872
PHE70
3.223
ARG74
2.872
ARG95
2.989
Residue
Distance (Å)
TYR96
4.133
SER99
3.765
ASN100
2.988
TYR103
3.397
ASP163
4.018
TYR165
3.255
GLU166
3.198
GLN172
4.784
References  Top
REF 1 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 2 Mycobacterium tuberculosis thymidylate kinase: structural studies of intermediates along the reaction pathway. J Mol Biol. 2003 Apr 11;327(5):1077-92.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.