Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 6-Hydroxymethyl-7,8-Dihydropterin | Ligand Info | |||
| Canonical SMILES | C1C(=NC2=C(N1)N=C(NC2=O)N)CO | ||||
| InChI | 1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14) | ||||
| InChIKey | CQQNNQTXUGLUEV-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 135398568 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3ILO Crystal structure of E. coli HPPK(D97A) in complex with MgAMPCPP and 6-hydroxymethyl-7,8-dihydropterin | ||||||
| Method | X-ray diffraction | Resolution | 1.10 Å | Mutation | Yes | [1] |
| PDB Sequence |
TVAYIAIGSN
10 LASPLEQVNA20 ALKALGDIPE30 SHILTVSSFY40 RTPPLGPQDQ50 PDYLNAAVAL 60 ETSLAPEELL70 NHTQRIELQQ80 GRVRKAERWG90 PRTLDLAIML100 FGNEVINTER 110 LTVPHYDMKN120 RGFMLWPLFE130 IAPELVFPDG140 EMLRQILHTR150 AFDKLNKW |
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| PDB ID: 1HQ2 CRYSTAL STRUCTURE OF A TERNARY COMPLEX OF E.COLI HPPK(R82A) WITH MGAMPCPP AND 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN AT 1.25 ANGSTROM RESOLUTION | ||||||
| Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | Yes | [2] |
| PDB Sequence |
TVAYIAIGSN
10 LASPLEQVNA20 ALKALGDIPE30 SHILTVSSFY40 RTPPLGPQDQ50 PDYLNAAVAL 60 ETSLAPEELL70 NHTQRIELQQ80 GAVRKAERWG90 PRTLDLDIML100 FGNEVINTER 110 LTVPHYDMKN120 RGFMLWPLFE130 IAPELVFPDG140 EMLRQILHTR150 AFDKLNKW |
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| PDB ID: 1Q0N CRYSTAL STRUCTURE OF A TERNARY COMPLEX OF 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE FROM E. COLI WITH MGAMPCPP AND 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN AT 1.25 ANGSTROM RESOLUTION | ||||||
| Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | No | [3] |
| PDB Sequence |
TVAYIAIGSN
10 LASPLEQVNA20 ALKALGDIPE30 SHILTVSSFY40 RTPPLGPQDQ50 PDYLNAAVAL 60 ETSLAPEELL70 NHTQRIELQQ80 GRVRKAERWG90 PRTLDLDIML100 FGNEVINTER 110 LTVPHYDMKN120 RGFMLWPLFE130 IAPELVFPDG140 EMLRQILHTR150 AFDKLNKW |
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| PDB ID: 3KUH Crystal structure of E. coli HPPK(H115A) in complex with AMPCPP and HP | ||||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | Yes | [4] |
| PDB Sequence |
TVAYIAIGSN
10 LASPLEQVNA20 ALKALGDIPE30 SHILTVSSFY40 RTPPLGPQDQ50 PDYLNAAVAL 60 ETSLAPEELL70 NHTQRIELQQ80 GRVRKAERWG90 PRTLDLDIML100 FGNEVINTER 110 LTVPAYDMKN120 RGFMLWPLFE130 IAPELVFPDG140 EMLRQILHTR150 AFDKLNKW |
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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 .PH2 or .PH22 or .PH23 or :3PH2;style chemicals stick;color identity;select .A:8 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:53 or .A:55 or .A:89 or .A:90 or .A:92 or .A:95 or .A:97 or .A:121 or .A:123; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 1F9H CRYSTAL STRUCTURE OF THE TERNARY COMPLEX OF E. COLI HPPK(R92A) WITH MGAMPCPP AND 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN AT 1.50 ANGSTROM RESOLUTION | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [2] |
| PDB Sequence |
TVAYIAIGSN
10 LASPLEQVNA20 ALKALGDIPE30 SHILTVSSFY40 RTPPLGPQDQ50 PDYLNAAVAL 60 ETSLAPEELL70 NHTQRIELQQ80 GRVRKAERWG90 PATLDLDIML100 FGNEVINTER 110 LTVPHYDMKN120 RGFMLWPLFE130 IAPELVFPDG140 EMLRQILHTR150 AFDKLNKW |
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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 .PH2 or .PH22 or .PH23 or :3PH2;style chemicals stick;color identity;select .A:8 or .A:42 or .A:43 or .A:44 or .A:45 or .A:53 or .A:55 or .A:89 or .A:95 or .A:97 or .A:121 or .A:123; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 1RU1 CRYSTAL STRUCTURE OF A TERNARY COMPLEX OF E. COLI HPPK(V83G/DEL84-89) WITH MGAMPCPP AND 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN AT 1.40 ANGSTROM RESOLUTION (MONOCLINIC FORM) | ||||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | Yes | [5] |
| PDB Sequence |
TVAYIAIGSN
10 LASPLEQVNA20 ALKALGDIPE30 SHILTVSSFY40 RTPPPDYLNA56 AVALETSLAP 66 EELLNHTQRI76 ELQQGRRTLD95 LDIMLFGNEV105 INTERLTVPH115 YDMKNRGFML 125 WPLFEIAPEL135 VFPDGEMLRQ145 ILHTRAFDKL155 NKW
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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 .PH2 or .PH22 or .PH23 or :3PH2;style chemicals stick;color identity;select .A:8 or .A:42 or .A:43 or .A:44 or .A:53 or .A:55 or .A:95 or .A:97 or .A:121 or .A:123; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structure of E. coli HPPK(D97A) in complex with MgAMPCPP and 6-hydroxymethyl-7,8-dihydropterin | ||||
| REF 2 | Dynamic roles of arginine residues 82 and 92 of Escherichia coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: crystallographic studies. Biochemistry. 2003 Feb 18;42(6):1573-80. | ||||
| REF 3 | Catalytic center assembly of HPPK as revealed by the crystal structure of a ternary complex at 1.25 A resolution. Structure. 2000 Oct 15;8(10):1049-58. | ||||
| REF 4 | Crystal structure of E. coli HPPK(H115A) in complex with AMPCPP and HP | ||||
| REF 5 | Essential roles of a dynamic loop in the catalysis of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase. Biochemistry. 2004 Feb 17;43(6):1469-77. | ||||
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