Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T79724 Target Info
Target Name Bacterial Hydroxymethyl-dihydropterin pyrophosphokinase (Bact folK)
Synonyms PPPK; HPPK; 7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase; 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase; 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase
Target Type Literature-reported Target
Gene Name Bact folK
Biochemical Class Kinase
UniProt ID
HPPK_ECOLI
Ligand General Information  Top
Ligand Name [Pterin-6-Yl Methanyl]-Phosphonophosphate Ligand Info
Canonical SMILES C1=C(N=C2C(=O)NC(=NC2=N1)N)COP(=O)(O)OP(=O)(O)O
InChI 1S/C7H9N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1H,2H2,(H,17,18)(H2,14,15,16)(H3,8,9,11,12,13)
InChIKey AMDUVUKDRBIVAH-UHFFFAOYSA-N
PubChem Compound ID 135440058
Drug Binding Sites of Target  Top
PDB ID: 1RB0      CRYSTAL STRUCTURE OF A BINARY COMPLEX OF E. COLI HPPK WITH 6-HYDROXYMETHYLPTERIN-DIPHOSPHATE AT 1.35 ANGSTROM RESOLUTION
Method X-ray diffraction Resolution 1.35 Å Mutation No [1]
PDB Sequence
TVAYIAIGSN
10
LASPLEQVNA
20
ALKALGDIPE
30
SHILTVSSFY
40
RTPPLGPQDQ
50

PDYLNAAVAL
60
ETSLAPEELL
70
NHTQRIELQQ
80
GRVRKAERWG
90
PRTLDLDIML
100

FGNEVINTER
110
LTVPHYDMKN
120
RGFMLWPLFE
130
IAPELVFPDG
140
EMLRQILHTR
150

AFDKLNKW
Residue
Distance (Å)
GLY8
3.784
THR42
2.545
PRO43
2.497
PRO44
3.327
LEU45
2.772
GLY46
4.226
TYR53
3.203
ASN55
2.707
ARG88
3.356
Residue
Distance (Å)
TRP89
3.570
GLY90
2.620
PRO91
3.024
ASP95
3.223
ASP97
4.442
HIS115
4.656
TYR116
2.867
ARG121
2.557
PHE123
3.267
PDB ID: 1RAO      CRYSTAL STRUCTURE OF A TERNARY COMPLEX OF E. COLI HPPK WITH AMP AND 6-HYDROXYMETHYLPTERIN-DIPHOSPHATE AT 1.56 ANGSTROM RESOLUTION
Method X-ray diffraction Resolution 1.56 Å Mutation No [1]
PDB Sequence
TVAYIAIGSN
10
LASPLEQVNA
20
ALKALGDIPE
30
SHILTVSSFY
40
RTPPLGPQDQ
50

PDYLNAAVAL
60
ETSLAPEELL
70
NHTQRIELQQ
80
GRVRKAERWG
90
PRTLDLDIML
100

FGNEVINTER
110
LTVPHYDMKN
120
RGFMLWPLFE
130
IAPELVFPDG
140
EMLRQILHTR
150

AFDKLNKW
Residue
Distance (Å)
GLY8
4.224
THR42
2.600
PRO43
2.655
PRO44
3.555
LEU45
3.534
TYR53
3.186
Residue
Distance (Å)
ASN55
2.753
ASP95
4.274
HIS115
4.955
TYR116
2.524
ARG121
2.996
PHE123
3.313
References  Top
REF 1 Reaction trajectory of pyrophosphoryl transfer catalyzed by 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase. Structure. 2004 Mar;12(3):467-75.

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