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3UXM

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

Functional Information from GO Data
ChainGOidnamespacecontents
A0000166molecular_functionnucleotide binding
A0004798molecular_functiondTMP kinase activity
A0005524molecular_functionATP binding
A0005737cellular_componentcytoplasm
A0005829cellular_componentcytosol
A0006227biological_processdUDP biosynthetic process
A0006233biological_processdTDP biosynthetic process
A0006235biological_processdTTP biosynthetic process
A0009165biological_processnucleotide biosynthetic process
A0016301molecular_functionkinase activity
A0016740molecular_functiontransferase activity
B0000166molecular_functionnucleotide binding
B0004798molecular_functiondTMP kinase activity
B0005524molecular_functionATP binding
B0005737cellular_componentcytoplasm
B0005829cellular_componentcytosol
B0006227biological_processdUDP biosynthetic process
B0006233biological_processdTDP biosynthetic process
B0006235biological_processdTTP biosynthetic process
B0009165biological_processnucleotide biosynthetic process
B0016301molecular_functionkinase activity
B0016740molecular_functiontransferase activity
C0000166molecular_functionnucleotide binding
C0004798molecular_functiondTMP kinase activity
C0005524molecular_functionATP binding
C0005737cellular_componentcytoplasm
C0005829cellular_componentcytosol
C0006227biological_processdUDP biosynthetic process
C0006233biological_processdTDP biosynthetic process
C0006235biological_processdTTP biosynthetic process
C0009165biological_processnucleotide biosynthetic process
C0016301molecular_functionkinase activity
C0016740molecular_functiontransferase activity
D0000166molecular_functionnucleotide binding
D0004798molecular_functiondTMP kinase activity
D0005524molecular_functionATP binding
D0005737cellular_componentcytoplasm
D0005829cellular_componentcytosol
D0006227biological_processdUDP biosynthetic process
D0006233biological_processdTDP biosynthetic process
D0006235biological_processdTTP biosynthetic process
D0009165biological_processnucleotide biosynthetic process
D0016301molecular_functionkinase activity
D0016740molecular_functiontransferase activity
Functional Information from PDB Data
site_idAC1
Number of Residues5
DetailsBINDING SITE FOR RESIDUE MG A 1
ChainResidue
AGLU158
AASP159
AHOH259
AHOH273
AHOH274

site_idAC2
Number of Residues6
DetailsBINDING SITE FOR RESIDUE MG A 213
ChainResidue
AHOH270
AHOH278
AGLU12
AASP153
AGLU156
AHOH219

site_idAC3
Number of Residues14
DetailsBINDING SITE FOR RESIDUE 0DN A 800
ChainResidue
AGLU12
AGLU39
APRO40
AARG50
AMET70
AARG74
AARG96
AALA100
ATHR101
ATYR104
AGLN105
APHE155
AHOH231
AHOH278

site_idAC4
Number of Residues14
DetailsBINDING SITE FOR RESIDUE 0DN B 801
ChainResidue
BGLU39
BPRO40
BARG50
BLEU54
BMET70
BARG74
BARG96
BALA100
BTHR101
BTYR104
BGLN105
BASP153
BPHE155
BHOH280

site_idAC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE MG C 213
ChainResidue
CGLU158
CASP159
CHOH252
CHOH340
CHOH341
DGLU158

site_idAC6
Number of Residues4
DetailsBINDING SITE FOR RESIDUE MG C 214
ChainResidue
CGLU12
CGLU156
CHOH256
CHOH277

site_idAC7
Number of Residues14
DetailsBINDING SITE FOR RESIDUE 0DN C 802
ChainResidue
CGLU12
CGLU39
CPRO40
CARG50
CLEU54
CMET70
CARG74
CALA100
CTHR101
CTYR104
CGLN105
CPHE155
CHOH277
CHOH301

site_idAC8
Number of Residues12
DetailsBINDING SITE FOR RESIDUE 0DN D 803
ChainResidue
DGLU39
DPRO40
DMET70
DARG74
DARG96
DALA100
DTHR101
DTYR104
DGLN105
DASP153
DPHE155
DHOH270

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues14
DetailsBinding site: {"evidences":[{"evidenceCode":"ECO:0000255"}]}
ChainResidueDetails

238895

PDB entries from 2025-07-16

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