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 | [3H]alphabeta-meATP | Ligand Info | |||
| Canonical SMILES | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)N | ||||
| InChI | 1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1 | ||||
| InChIKey | CAWZRIXWFRFUQB-IOSLPCCCSA-N | ||||
| PubChem Compound ID | 91557 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3IP0 Crystal structure of E. coli HPPK in complex with MgAMPCPP and 6-hydroxymethylpterin/6-carboxypterin | ||||||
| Method | X-ray diffraction | Resolution | 0.89 Å | Mutation | No | [1] |
| 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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|
LEU70
2.269
THR73
4.849
GLN74
1.812
GLU77
3.942
ARG82
4.375
ARG84
2.227
ARG88
3.996
TRP89
3.610
ARG92
2.445
ASP95
2.073
LEU96
3.052
ASP97
2.437
ILE98
2.168
|
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| PDB ID: 3HD2 Crystal structure of E. coli HPPK(Q50A) in complex with MgAMPCPP and pterin | ||||||
| Method | X-ray diffraction | Resolution | 1.10 Å | Mutation | Yes | [2] |
| PDB Sequence |
TVAYIAIGSN
10 LASPLEQVNA20 ALKALGDIPE30 SHILTVSSFY40 RTPPLGPQDA50 PDYLNAAVAL 60 ETSLAPEELL70 NHTQRIELQQ80 GRVRKAERWG90 PRTLDLDIML100 FGNEVINTER 110 LTVPHYDMKN120 RGFMLWPLFE130 IAPELVFPDG140 EMLRQILHTR150 AFDKLNKW |
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|
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| 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 | [3] |
| 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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|
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| PDB ID: 3HSG Crystal structure of E. coli HPPK(Y53A) in complex with MgAMPCPP | ||||||
| Method | X-ray diffraction | Resolution | 1.14 Å | Mutation | Yes | [4] |
| PDB Sequence |
TVAYIAIGSN
10 LASPLEQVNA20 ALKALGDIPE30 SHILTVSSFY40 RTPPLGPQDQ50 PDALNAAVAL 60 ETSLAPEELL70 NHTQRIELQQ80 GRVRKAERWG90 PRTLDLDIML100 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 .APC or .APC2 or .APC3 or :3APC;style chemicals stick;color identity;select .A:70 or .A:74 or .A:77 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:116 or .A:121 or .A:124; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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 | [1] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .APC or .APC2 or .APC3 or :3APC;style chemicals stick;color identity;select .A:70 or .A:74 or .A:77 or .A:84 or .A:88 or .A:89 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:116 or .A:121; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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 | [5] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .APC or .APC2 or .APC3 or :3APC;style chemicals stick;color identity;select .A:70 or .A:74 or .A:77 or .A:84 or .A:88 or .A:89 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:116 or .A:121; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 1TMM Crystal structure of ternary complex of E.coli HPPK(W89A) with MGAMPCPP and 6-Hydroxymethylpterin | ||||||
| Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | Yes | [6] |
| PDB Sequence |
TVAYIAIGSN
10 LASPLEQVNA20 ALKALGDIPE30 SHILTVSSFY40 RTPPLGPQDQ50 PDYLNAAVAL 60 ETSLAPEELL70 NHTQRIELQQ80 GRVRKAERAG90 PRTLDLDIML100 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 .APC or .APC2 or .APC3 or :3APC;style chemicals stick;color identity;select .A:70 or .A:74 or .A:77 or .A:82 or .A:84 or .A:85 or .A:86 or .A:87 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:116 or .A:121 or .A:124; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU70
3.805
GLN74
3.445
GLU77
4.498
ARG82
2.991
ARG84
4.122
LYS85
2.936
ALA86
2.806
GLU87
4.617
ARG92
2.946
ASP95
2.908
LEU96
3.987
ASP97
2.962
|
|||||
| PDB ID: 3HD1 Crystal structure of E. coli HPPK(N10A) in complex with MgAMPCPP | ||||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | Yes | [7] |
| PDB Sequence |
TVAYIAIGSA
10 LASPLEQVNA20 ALKALGDIPE30 SHILTVSSFY40 RTPPLGPQDQ50 PDYLNAAVAL 60 ETSLAPEELL70 NHTQRIELQQ80 GRVRKAERWG90 PRTLDLDIML100 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 .APC or .APC2 or .APC3 or :3APC;style chemicals stick;color identity;select .A:70 or .A:74 or .A:77 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:116 or .A:121; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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 | [8] |
| 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 .APC or .APC2 or .APC3 or :3APC;style chemicals stick;color identity;select .A:70 or .A:74 or .A:77 or .A:82 or .A:84 or .A:88 or .A:89 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:116 or .A:121; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU70
3.685
GLN74
3.252
GLU77
4.365
ARG82
3.151
ARG84
3.143
ARG88
4.730
TRP89
3.864
ARG92
3.095
ASP95
2.997
LEU96
3.986
ASP97
3.230
|
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| PDB ID: 3HT0 Crystal structure of E. coli HPPK(F123A) in complex with MgAMPCPP | ||||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | Yes | [9] |
| PDB Sequence |
TVAYIAIGSN
10 LASPLEQVNA20 ALKALGDIPE30 SHILTVSSFY40 RTPPLGPQDQ50 PDYLNAAVAL 60 ETSLAPEELL70 NHTQRIELQQ80 GRVRKAERWG90 PRTLDLDIML100 FGNEVINTER 110 LTVPHYDMKN120 RGAMLWPLFE130 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 .APC or .APC2 or .APC3 or :3APC;style chemicals stick;color identity;select .A:70 or .A:74 or .A:77 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:116 or .A:121 or .A:124; 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 | [1] |
| 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 .APC or .APC2 or .APC3 or :3APC;style chemicals stick;color identity;select .A:70 or .A:74 or .A:77 or .A:82 or .A:84 or .A:88 or .A:89 or .A:95 or .A:96 or .A:97 or .A:98 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:116 or .A:121; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 3ILJ Crystal structure of E. coli HPPK(D95A) in complex with MgAMPCPP | ||||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [10] |
| PDB Sequence |
TVAYIAIGSN
10 LASPLEQVNA20 ALKALGDIPE30 SHILTVSSFY40 RTPPLGPQDQ50 PDYLNAAVAL 60 ETSLAPEELL70 NHTQRIELQQ80 GRVRKAERWG90 PRTLALDIML100 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 .APC or .APC2 or .APC3 or :3APC;style chemicals stick;color identity;select .A:70 or .A:74 or .A:88 or .A:91 or .A:96 or .A:97 or .A:98 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:116 or .A:121; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5ETP E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.05 angstrom resolution | ||||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
AMTVAYIAIG
8 SNLASPLEQV18 NAALKALGDI28 PESHILTVSS38 FYRTPPLGPQ48 DQPDYLNAAV 58 ALETSLAPEE68 LLNHTQRIEL78 QQGRVRKAER88 WGPRTLDLDI98 MLFGNEVINT 108 ERLTVPHYDM118 KNRGFMLWPL128 FEIAPELVFP138 DGEMLRQILH148 TRAFDKLNKW 158
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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 .APC or .APC2 or .APC3 or :3APC;style chemicals stick;color identity;select .A:70 or .A:74 or .A:82 or .A:84 or .A:89 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:116 or .A:121 or .A:124; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5ETO E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.07 angstrom resolution | ||||||
| Method | X-ray diffraction | Resolution | 1.07 Å | Mutation | No | [11] |
| PDB Sequence |
MTVAYIAIGS
9 NLASPLEQVN19 AALKALGDIP29 ESHILTVSSF39 YRTPPLGPQD49 QPDYLNAAVA 59 LETSLAPEEL69 LNHTQRIELQ79 QGRVRKAERW89 GPRTLDLDIM99 LFGNEVINTE 109 RLTVPHYDMK119 NRGFMLWPLF129 EIAPELVFPD139 GEMLRQILHT149 RAFDKLNKW |
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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 .APC or .APC2 or .APC3 or :3APC;style chemicals stick;color identity;select .A:70 or .A:74 or .A:82 or .A:84 or .A:89 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:116 or .A:121 or .A:124; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4M5I The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase | ||||||
| Method | X-ray diffraction | Resolution | 1.08 Å | Mutation | No | [12] |
| PDB Sequence |
MTVAYIAIGS
9 NLASPLEQVN19 AALKALGDIP29 ESHILTVSSF39 YRTPPLGPQD49 QPDYLNAAVA 59 LETSLAPEEL69 LNHTQRIELQ79 QGRVRKAERW89 GPRTLDLDIM99 LFGNEVINTE 109 RLTVPHYDMK119 NRGFMLWPLF129 EIAPELVFPD139 GEMLRQILHT149 RAFDKLNKW |
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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 .APC or .APC2 or .APC3 or :3APC;style chemicals stick;color identity;select .A:70 or .A:74 or .A:82 or .A:84 or .A:89 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:116 or .A:121 or .A:124; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4M5L The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase | ||||||
| Method | X-ray diffraction | Resolution | 1.09 Å | Mutation | No | [12] |
| PDB Sequence |
MTVAYIAIGS
9 NLASPLEQVN19 AALKALGDIP29 ESHILTVSSF39 YRTPPLGPQD49 QPDYLNAAVA 59 LETSLAPEEL69 LNHTQRIELQ79 QGRVRKAERW89 GPRTLDLDIM99 LFGNEVINTE 109 RLTVPHYDMK119 NRGFMLWPLF129 EIAPELVFPD139 GEMLRQILHT149 RAFDKLNKW |
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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 .APC or .APC2 or .APC3 or :3APC;style chemicals stick;color identity;select .A:70 or .A:74 or .A:82 or .A:84 or .A:89 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:116 or .A:121 or .A:124; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5ETK E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.09 angstrom resolution | ||||||
| Method | X-ray diffraction | Resolution | 1.09 Å | Mutation | No | [11] |
| PDB Sequence |
MTVAYIAIGS
9 NLASPLEQVN19 AALKALGDIP29 ESHILTVSSF39 YRTPPLGPQD49 QPDYLNAAVA 59 LETSLAPEEL69 LNHTQRIELQ79 QGRVRKAERW89 GPRTLDLDIM99 LFGNEVINTE 109 RLTVPHYDMK119 NRGFMLWPLF129 EIAPELVFPD139 GEMLRQILHT149 RAFDKLNKW |
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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 .APC or .APC2 or .APC3 or :3APC;style chemicals stick;color identity;select .A:70 or .A:74 or .A:82 or .A:84 or .A:89 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:116 or .A:121 or .A:124; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 4M5H The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase | ||||||
| Method | X-ray diffraction | Resolution | 1.11 Å | Mutation | No | [12] |
| PDB Sequence |
MTVAYIAIGS
9 NLASPLEQVN19 AALKALGDIP29 ESHILTVSSF39 YRTPPLGPQD49 QPDYLNAAVA 59 LETSLAPEEL69 LNHTQRIELQ79 QGRVRKAERW89 GPRTLDLDIM99 LFGNEVINTE 109 RLTVPHYDMK119 NRGFMLWPLF129 EIAPELVFPD139 GEMLRQILHT149 RAFDKLNKW |
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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 .APC or .APC2 or .APC3 or :3APC;style chemicals stick;color identity;select .A:70 or .A:74 or .A:77 or .A:82 or .A:84 or .A:89 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:116 or .A:121 or .A:124; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 4M5M The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase | ||||||
| Method | X-ray diffraction | Resolution | 1.12 Å | Mutation | No | [12] |
| PDB Sequence |
MTVAYIAIGS
9 NLASPLEQVN19 AALKALGDIP29 ESHILTVSSF39 YRTPPLGPQD49 QPDYLNAAVA 59 LETSLAPEEL69 LNHTQRIELQ79 QGRVRKAERW89 GPRTLDLDIM99 LFGNEVINTE 109 RLTVPHYDMK119 NRGFMLWPLF129 EIAPELVFPD139 GEMLRQILHT149 RAFDKLNKW |
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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 .APC or .APC2 or .APC3 or :3APC;style chemicals stick;color identity;select .A:70 or .A:74 or .A:82 or .A:84 or .A:89 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:116 or .A:121 or .A:124; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 4M5K The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase | ||||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [12] |
| PDB Sequence |
MTVAYIAIGS
9 NLASPLEQVN19 AALKALGDIP29 ESHILTVSSF39 YRTPPLGPQD49 QPDYLNAAVA 59 LETSLAPEEL69 LNHTQRIELQ79 QGRVRKAERW89 GPRTLDLDIM99 LFGNEVINTE 109 RLTVPHYDMK119 NRGFMLWPLF129 EIAPELVFPD139 GEMLRQILHT149 RAFDKLNKW |
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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 .APC or .APC2 or .APC3 or :3APC;style chemicals stick;color identity;select .A:70 or .A:74 or .A:82 or .A:84 or .A:89 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:116 or .A:121 or .A:124; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4M5G The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase | ||||||
| Method | X-ray diffraction | Resolution | 1.31 Å | Mutation | No | [12] |
| PDB Sequence |
MTVAYIAIGS
9 NLASPLEQVN19 AALKALGDIP29 ESHILTVSSF39 YRTPPLGPQD49 QPDYLNAAVA 59 LETSLAPEEL69 LNHTQRIELQ79 QGRVRKAERW89 GPRTLDLDIM99 LFGNEVINTE 109 RLTVPHYDMK119 NRGFMLWPLF129 EIAPELVFPD139 GEMLRQILHT149 RAFDKLNKW |
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .APC or .APC2 or .APC3 or :3APC;style chemicals stick;color identity;select .A:70 or .A:74 or .A:77 or .A:82 or .A:84 or .A:89 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:116 or .A:121 or .A:124; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5ETM E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.46 angstrom resolution | ||||||
| Method | X-ray diffraction | Resolution | 1.46 Å | Mutation | No | [11] |
| PDB Sequence |
MTVAYIAIGS
9 NLASPLEQVN19 AALKALGDIP29 ESHILTVSSF39 YRTPPLGPQD49 QPDYLNAAVA 59 LETSLAPEEL69 LNHTQRIELQ79 QGRVRKAERW89 GPRTLDLDIM99 LFGNEVINTE 109 RLTVPHYDMK119 NRGFMLWPLF129 EIAPELVFPD139 GEMLRQILHT149 RAFDKLNKW |
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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 .APC or .APC2 or .APC3 or :3APC;style chemicals stick;color identity;select .A:70 or .A:74 or .A:82 or .A:84 or .A:89 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:116 or .A:121 or .A:124; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4M5J The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [12] |
| PDB Sequence |
MTVAYIAIGS
9 NLASPLEQVN19 AALKALGDIP29 ESHILTVSSF39 YRTPPLGPQD49 QPDYLNAAVA 59 LETSLAPEEL69 LNHTQRIELQ79 QGRVRERWGP91 RTLDLDIMLF101 GNEVINTERL 111 TVPHYDMKNR121 GFMLWPLFEI131 APELVFPDGE141 MLRQILHTRA151 FDKLNKW |
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .APC or .APC2 or .APC3 or :3APC;style chemicals stick;color identity;select .A:70 or .A:74 or .A:77 or .A:82 or .A:89 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:116 or .A:121; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4M5N The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [12] |
| PDB Sequence |
HMTVAYIAIG
8 SNLASPLEQV18 NAALKALGDI28 PESHILTVSS38 FYRTPPLGPQ48 DQPDYLNAAV 58 ALETSLAPEE68 LLNHTQRIEL78 QQGRVRKAER88 WGPRTLDLDI98 MLFGNEVINT 108 ERLTVPHYDM118 KNRGFMLWPL128 FEIAPELVFP138 DGEMLRQILH148 TRAFDKLNKW 158
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .APC or .APC2 or .APC3 or :3APC;style chemicals stick;color identity;select .A:70 or .A:74 or .A:77 or .A:82 or .A:85 or .A:88 or .A:89 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:116 or .A:121; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU70
3.833
GLN74
3.290
GLU77
4.360
ARG82
3.044
LYS85
4.180
ARG88
3.419
TRP89
4.562
ARG92
2.785
ASP95
2.909
LEU96
4.024
ASP97
2.964
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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 | [13] |
| 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 .APC or .APC2 or .APC3 or :3APC;style chemicals stick;color identity;select .A:70 or .A:74 or .A:77 or .A:95 or .A:96 or .A:97 or .A:98 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:116 or .A:121; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 1RU2 CRYSTAL STRUCTURE OF A TERNARY COMPLEX OF E.COLI HPPK(V83G/DEL84-89) WITH MGAMPCPP AND 6-HYDROXYMETHYLPTERIN AT 1.48 ANGSTROM RESOLUTION (ORTHORHOMBIC FORM) | ||||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | Yes | [13] |
| PDB Sequence |
TVAYIAIGSN
10 LASPLEQVNA20 ALKALGDIPE30 SHILTVSSFY40 RTPPPDYLNA56 AVALETSLAP 66 EELLNHTQRI76 ELQQGRGGPR92 TLDLDIMLFG102 NEVINTERLT112 VPHYDMKNRG 122 FMLWPLFEIA132 PELVFPDGEM142 LRQILHTRAF152 DKLNKW
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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 .APC or .APC2 or .APC3 or :3APC;style chemicals stick;color identity;select .A:70 or .A:74 or .A:77 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:116 or .A:121; 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 | 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 2 | Crystal structure of E. coli HPPK(Q50A) in complex with MgAMPCPP and pterin | ||||
| REF 3 | Crystal structure of E. coli HPPK(D97A) in complex with MgAMPCPP and 6-hydroxymethyl-7,8-dihydropterin | ||||
| REF 4 | Crystal structure of E. coli HPPK(Y53A) in complex with MgAMPCPP | ||||
| REF 5 | 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 6 | Is the critical role of loop 3 of Escherichia coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase in catalysis due to loop-3 residues arginine-84 and tryptophan-89? Site-directed mutagenesis, biochemical, and crystallographic studies. Biochemistry. 2005 Jun 21;44(24):8590-9. | ||||
| REF 7 | Crystal structure of E. coli HPPK(N10A) in complex with MgAMPCPP | ||||
| REF 8 | Crystal structure of E. coli HPPK(H115A) in complex with AMPCPP and HP | ||||
| REF 9 | Crystal structure of E. coli HPPK(F123A) in complex with MgAMPCPP | ||||
| REF 10 | Crystal structure of E. coli HPPK(D95A) in complex with MgAMPCPP | ||||
| REF 11 | Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli. J Med Chem. 2016 Jun 9;59(11):5248-63. | ||||
| REF 12 | The identification, analysis and structure-based development of novel inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase. Bioorg Med Chem. 2014 Apr 1;22(7):2157-65. | ||||
| REF 13 | 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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