3UXM

Structure Guided Development of Novel Thymidine Mimetics targeting Pseudomonas aeruginosa Thymidylate Kinase: from Hit to Lead Generation

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004798	molecular_function	thymidylate kinase activity
A	0005524	molecular_function	ATP binding
A	0005737	cellular_component	cytoplasm
A	0005829	cellular_component	cytosol
A	0006227	biological_process	dUDP biosynthetic process
A	0006233	biological_process	dTDP biosynthetic process
A	0006235	biological_process	dTTP biosynthetic process
A	0009165	biological_process	nucleotide biosynthetic process
A	0016301	molecular_function	kinase activity
A	0016310	biological_process	phosphorylation
A	0046940	biological_process	nucleoside monophosphate phosphorylation
B	0004798	molecular_function	thymidylate kinase activity
B	0005524	molecular_function	ATP binding
B	0005737	cellular_component	cytoplasm
B	0005829	cellular_component	cytosol
B	0006227	biological_process	dUDP biosynthetic process
B	0006233	biological_process	dTDP biosynthetic process
B	0006235	biological_process	dTTP biosynthetic process
B	0009165	biological_process	nucleotide biosynthetic process
B	0016301	molecular_function	kinase activity
B	0016310	biological_process	phosphorylation
B	0046940	biological_process	nucleoside monophosphate phosphorylation
C	0004798	molecular_function	thymidylate kinase activity
C	0005524	molecular_function	ATP binding
C	0005737	cellular_component	cytoplasm
C	0005829	cellular_component	cytosol
C	0006227	biological_process	dUDP biosynthetic process
C	0006233	biological_process	dTDP biosynthetic process
C	0006235	biological_process	dTTP biosynthetic process
C	0009165	biological_process	nucleotide biosynthetic process
C	0016301	molecular_function	kinase activity
C	0016310	biological_process	phosphorylation
C	0046940	biological_process	nucleoside monophosphate phosphorylation
D	0004798	molecular_function	thymidylate kinase activity
D	0005524	molecular_function	ATP binding
D	0005737	cellular_component	cytoplasm
D	0005829	cellular_component	cytosol
D	0006227	biological_process	dUDP biosynthetic process
D	0006233	biological_process	dTDP biosynthetic process
D	0006235	biological_process	dTTP biosynthetic process
D	0009165	biological_process	nucleotide biosynthetic process
D	0016301	molecular_function	kinase activity
D	0016310	biological_process	phosphorylation
D	0046940	biological_process	nucleoside monophosphate phosphorylation

Functional Information from PDB Data

site_id	AC1
Number of Residues	5
Details	BINDING SITE FOR RESIDUE MG A 1

Chain	Residue
A	GLU158
A	ASP159
A	HOH259
A	HOH273
A	HOH274

---

site_id	AC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG A 213

Chain	Residue
A	HOH270
A	HOH278
A	GLU12
A	ASP153
A	GLU156
A	HOH219

---

site_id	AC3
Number of Residues	14
Details	BINDING SITE FOR RESIDUE 0DN A 800

Chain	Residue
A	GLU12
A	GLU39
A	PRO40
A	ARG50
A	MET70
A	ARG74
A	ARG96
A	ALA100
A	THR101
A	TYR104
A	GLN105
A	PHE155
A	HOH231
A	HOH278

---

site_id	AC4
Number of Residues	14
Details	BINDING SITE FOR RESIDUE 0DN B 801

Chain	Residue
B	GLU39
B	PRO40
B	ARG50
B	LEU54
B	MET70
B	ARG74
B	ARG96
B	ALA100
B	THR101
B	TYR104
B	GLN105
B	ASP153
B	PHE155
B	HOH280

---

site_id	AC5
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG C 213

Chain	Residue
C	GLU158
C	ASP159
C	HOH252
C	HOH340
C	HOH341
D	GLU158

---

site_id	AC6
Number of Residues	4
Details	BINDING SITE FOR RESIDUE MG C 214

Chain	Residue
C	GLU12
C	GLU156
C	HOH256
C	HOH277

---

site_id	AC7
Number of Residues	14
Details	BINDING SITE FOR RESIDUE 0DN C 802

Chain	Residue
C	GLU12
C	GLU39
C	PRO40
C	ARG50
C	LEU54
C	MET70
C	ARG74
C	ALA100
C	THR101
C	TYR104
C	GLN105
C	PHE155
C	HOH277
C	HOH301

---

site_id	AC8
Number of Residues	12
Details	BINDING SITE FOR RESIDUE 0DN D 803

Chain	Residue
D	GLU39
D	PRO40
D	MET70
D	ARG74
D	ARG96
D	ALA100
D	THR101
D	TYR104
D	GLN105
D	ASP153
D	PHE155
D	HOH270

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	BINDING: BINDING => ECO:0000255

Chain	Residue	Details
A	GLY10
B	GLY10
C	GLY10
D	GLY10

---