Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T19433 | Target Info | |||
| Target Name | Glutathione-dependent PGD synthase (HPGDS) | ||||
| Synonyms | HPGDS; Glutathione-S-transferase; GST class-alpha | ||||
| Target Type | Successful Target | ||||
| Gene Name | HPGDS | ||||
| Biochemical Class | Intramolecular oxidoreductases | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Glutathione | Ligand Info | |||||
| Structure Description | H-PDGS complexed with a 2-phenylimidazo[1,2-a]pyridine-6-carboxamide inhibitors | PDB:7JR8 | ||||
| Method | X-ray diffraction | Resolution | 1.13 Å | Mutation | No | [1] |
| PDB Sequence |
GMPNYKLTYF
9 NMRGRAEIIR19 YIFAYLDIQY29 EDHRIEQADW39 PEIKSTLPFG49 KIPILEVDGL 59 TLHQSLAIAR69 YLTKNTDLAG79 NTEMEQCHVD89 AIVDTLDDFM99 SCFPWAEKKQ 109 DVKEQMFNEL119 LTYNAPHLMQ129 DLDTYLGGRE139 WLIGNSVTWA149 DFYWEICSTT 159 LLVFKPDLLD169 NHPRLVTLRK179 KVQAIPAVAN189 WIKRRPQTKL199 |
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: HQL-79 | Ligand Info | |||||
| Structure Description | Crystal structure analysis of human hematopoietic prostaglandin D synthase complexed with HQL-79 | PDB:2CVD | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [2] |
| PDB Sequence |
PNYKLTYFNM
11 RGRAEIIRYI21 FAYLDIQYED31 HRIEQADWPE41 IKSTLPFGKI51 PILEVDGLTL 61 HQSLAIARYL71 TKNTDLAGNT81 EMEQCHVDAI91 VDTLDDFMSC101 FPWAEKKQDV 111 KEQMFNELLT121 YNAPHLMQDL131 DTYLGGREWL141 IGMSVTWADF151 YWEICSTTLL 161 VFKPDLLDNH171 PRLVTLRKKV181 QAIPAVANWI191 KRRPQTKL
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| Ligand Name: Cibacron blue | Ligand Info | |||||
| Structure Description | Human hematopoietic prostaglandin D synthase inhibitor complex structures | PDB:3VI7 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [3] |
| PDB Sequence |
PNYKLTYFNM
11 RGRAEIIRYI21 FAYLDIQYED31 HRIEQADWPE41 IKSTLPFGKI51 PILEVDGLTL 61 HQSLAIARYL71 TKNTDLAGNT81 EMEQCHVDAI91 VDTLDDFMSC101 FPWAEKKQDV 111 KEQMFNELLT121 YNAPHLMQDL131 DTYLGGREWL141 IGMSVTWADF151 YWEICSTTLL 161 VFKPDLLDNH171 PRLVTLRKKV181 QAIPAVANWI191 KRRPQTKL
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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 .CBD or .CBD2 or .CBD3 or :3CBD;style chemicals stick;color identity;select .A:8 or .A:9 or .A:11 or .A:13 or .A:14 or .A:96 or .A:99 or .A:100 or .A:102 or .A:104 or .A:105 or .A:106 or .A:107 or .A:109 or .A:112 or .A:152 or .A:155 or .A:156 or .A:159 or .A:198 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR8
4.506
PHE9
3.753
MET11
4.104
GLY13
3.656
ARG14
2.557
ASP96
4.019
MET99
3.578
SER100
4.153
PHE102
4.696
TRP104
3.236
ALA105
3.260
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| Ligand Name: 4-[2-(Hydroxymethyl)naphthalen-1-Yl]-N-[2-(Morpholin-4-Yl)ethyl]benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of hH-PGDS with water displacing inhibitor | PDB:4EDY | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [4] |
| PDB Sequence |
PNYKLTYFNM
11 RGRAEIIRYI21 FAYLDIQYED31 HRIEQADWPE41 IKSTLPFGKI51 PILEVDGLTL 61 HQSLAIARYL71 TKNTDLAGNT81 EMEQCHVDAI91 VDTLDDFMSC101 FPWAEKKQDV 111 KEQMFNELLT121 YNAPHLMQDL131 DTYLGGREWL141 IGNSVTWADF151 YWEICSTTLL 161 VFKPDLLDNH171 PRLVTLRKKV181 QAIPAVANWI191 KRRPQTKL
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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 .9PQ or .9PQ2 or .9PQ3 or :39PQ;style chemicals stick;color identity;select .A:8 or .A:9 or .A:11 or .A:12 or .A:13 or .A:14 or .A:36 or .A:39 or .A:96 or .A:99 or .A:100 or .A:104 or .A:152 or .A:155 or .A:156 or .A:159 or .A:199; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-(Isoquinolin-1-Yl)-N-[2-(Morpholin-4-Yl)ethyl]benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of hH-PGDS with water displacing inhibitor | PDB:4EE0 | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [4] |
| PDB Sequence |
PNYKLTYFNM
11 RGRAEIIRYI21 FAYLDIQYED31 HRIEPEIKST45 LPFGKIPILE55 VDGLTLHQSL 65 AIARYLTKNT75 DLAGNTEMEQ85 CHVDAIVDTL95 DDFMSCFPWA105 EKKQDVKEQM 115 FNELLTYNAP125 HLMQDLDTYL135 GGREWLIGNS145 VTWADFYWEI155 CSTTLLVFKP 165 DLLDNHPRLV175 TLRKKVQAIP185 AVANWIKRRP195 QTKL
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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 .0O4 or .0O42 or .0O43 or :30O4;style chemicals stick;color identity;select .A:8 or .A:9 or .A:11 or .A:13 or .A:14 or .A:96 or .A:99 or .A:100 or .A:104 or .A:152 or .A:155 or .A:156 or .A:159 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: L-gamma-Glutamyl-3-sulfino-L-alanylglycine | Ligand Info | |||||
| Structure Description | Crystal structure of hH-PGDS with water displacing inhibitor | PDB:4EE0 | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [4] |
| PDB Sequence |
PNYKLTYFNM
11 RGRAEIIRYI21 FAYLDIQYED31 HRIEPEIKST45 LPFGKIPILE55 VDGLTLHQSL 65 AIARYLTKNT75 DLAGNTEMEQ85 CHVDAIVDTL95 DDFMSCFPWA105 EKKQDVKEQM 115 FNELLTYNAP125 HLMQDLDTYL135 GGREWLIGNS145 VTWADFYWEI155 CSTTLLVFKP 165 DLLDNHPRLV175 TLRKKVQAIP185 AVANWIKRRP195 QTKL
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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 .GSF or .GSF2 or .GSF3 or :3GSF;style chemicals stick;color identity;select .A:8 or .A:9 or .A:14 or .A:43 or .A:49 or .A:50 or .A:51 or .A:52 or .A:63 or .A:64 or .A:65 or .A:96; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-(Dimethylamino)-N-[5-(1h-Indol-4-Yl)pyridin-3-Yl]butanamide | Ligand Info | |||||
| Structure Description | Complex of human hematopoietic prostagandin D2 synthase (hH-PGDS) in complex with an active site inhibitor. | PDB:5AIS | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [5] |
| PDB Sequence |
PNYKLTYFNM
11 RGRAEIIRYI21 FAYLDIQYED31 HRIEQADWPE41 IKSTLPFGKI51 PILEVDGLTL 61 HQSLAIARYL71 TKNTDLAGNT81 EMEQCHVDAI91 VDTLDDFMSC101 FPWAEKKQDV 111 KEQMFNELLT121 YNAPHLMQDL131 DTYLGGREWL141 IGNSVTWADF151 YWEICSTTLL 161 VFKPDLLDNH171 PRLVTLRKKV181 QAIPAVANWI191 KRRPQTKL
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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 .CWC or .CWC2 or .CWC3 or :3CWC;style chemicals stick;color identity;select .A:8 or .A:9 or .A:11 or .A:13 or .A:14 or .A:36 or .A:96 or .A:99 or .A:100 or .A:104 or .A:105 or .A:152 or .A:155 or .A:156 or .A:159 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Nocodazole | Ligand Info | |||||
| Structure Description | Structure of human prostaglandin D-synthase (hGSTS1-1) in complex with nocodazole | PDB:3EE2 | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | No | [6] |
| PDB Sequence |
PNYKLTYFNM
11 RGRAEIIRYI21 FAYLDIQYED31 HRIEQADWPE41 IKSTLPFGKI51 PILEVDGLTL 61 HQSLAIARYL71 TKNTDLAGNT81 EMEQCHVDAI91 VDTLDDFMSC101 FPWAEKKQDV 111 KEQMFNELLT121 YNAPHLMQDL131 DTYLGGREWL141 IGNSVTWADF151 YWEICSTTLL 161 VFKPDLLDNH171 PRLVTLRKKV181 QAIPAIANWI191 KRRPQTKL
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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 .NZO or .NZO2 or .NZO3 or :3NZO;style chemicals stick;color identity;select .A:8 or .A:11 or .A:13 or .A:14 or .A:96 or .A:99 or .A:104 or .A:112 or .A:152 or .A:155 or .A:156 or .A:159 or .A:199; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-Phenyl-5-(1H-pyrazol-3-YL)isoxazole | Ligand Info | |||||
| Structure Description | Complex structure of prostaglandin D2 synthase at 1.95A. | PDB:2VCQ | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [7] |
| PDB Sequence |
PNYKLTYFNM
11 RGRAEIIRYI21 FAYLDIQYED31 HRIEQADWPE41 IKSTLPFGKI51 PILEVDGLTL 61 HQSLAIARYL71 TKNTDLAGNT81 EMEQCHVDAI91 VDTLDDFMSC101 FPWAEKKQDV 111 KEQMFNELLT121 YNAPHLMQDL131 DTYLGGREWL141 IGNSVTWADF151 YWEICSTTLL 161 VFKPDLLDNH171 PRLVTLRKKV181 QAIPAVANWI191 KRRPQTKL
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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 .D25 or .D252 or .D253 or :3D25;style chemicals stick;color identity;select .A:8 or .A:11 or .A:13 or .A:14 or .A:96 or .A:99 or .A:104 or .A:152 or .A:155 or .A:156 or .A:159 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-(3-Methylisoquinolin-1-Yl)-N-[2-(Morpholin-4-Yl)ethyl]benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of hH-PGDS with water displacing inhibitor | PDB:4EDZ | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [4] |
| PDB Sequence |
PNYKLTYFNM
11 RGRAEIIRYI21 FAYLDIQYED31 HRIEQADWPE41 IKSTLPFGKI51 PILEVDGLTL 61 HQSLAIARYL71 TKNTDLAGNT81 EMEQCHVDAI91 VDTLDDFMSC101 FPWAEKKQDV 111 KEQMFNELLT121 YNAPHLMQDL131 DTYLGGREWL141 IGNSVTWADF151 YWEICSTTLL 161 VFKPDLLDNH171 PRLVTLRKKV181 QAIPAVANWI191 KRRPQTKL
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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 .0O5 or .0O52 or .0O53 or :30O5;style chemicals stick;color identity;select .A:8 or .A:9 or .A:11 or .A:13 or .A:14 or .A:36 or .A:96 or .A:99 or .A:100 or .A:104 or .A:105 or .A:107 or .A:152 or .A:155 or .A:156 or .A:159 or .A:199; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(1H-indol-4-yl)-N-(3-methoxypropyl)-1,2,4-oxadiazole-5-carboxamide | Ligand Info | |||||
| Structure Description | Complex of human hematopoietic prostagandin D2 synthase (hH-PGDS) in complex with an active site inhibitor. | PDB:5AIV | ||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | No | [5] |
| PDB Sequence |
PNYKLTYFNM
11 RGRAEIIRYI21 FAYLDIQYED31 HRIEQADWPE41 IKSTLPFGKI51 PILEVDGLTL 61 HQSLAIARYL71 TENTDLAGNT81 EMEQCHVDAI91 VDTLDDFMSC101 FPWAEKKQDV 111 KEQMFNELLT121 YNAPHLMQDL131 DTYLGGREWL141 IGNSVTWADF151 YWEICSTTLL 161 VFKPDLLDNH171 PRLVTLRKKV181 QAIPAVANWI191 KRRPQTKL
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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 .M1W or .M1W2 or .M1W3 or :3M1W;style chemicals stick;color identity;select .A:8 or .A:9 or .A:11 or .A:13 or .A:14 or .A:36 or .A:96 or .A:99 or .A:100 or .A:104 or .A:105 or .A:152 or .A:155 or .A:156 or .A:159 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 7-(azetidin-1-yl)-~{N}-[4-(2-oxidanylpropan-2-yl)cyclohexyl]-1,6-naphthyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | hPGDS complexed with an aza-quinoline | PDB:6W58 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [8] |
| PDB Sequence |
MPNYKLTYFN
10 MRGRAEIIRY20 IFAYLDIQYE30 DHRIEQADWP40 EIKSTLPFGK50 IPILEVDGLT 60 LHQSLAIARY70 LTKNTDLAGN80 TEMEQCHVDA90 IVDTLDDFMS100 CFPWAEKKQD 110 VKEQMFNELL120 TYNAPHLMQD130 LDTYLGGREW140 LIGNSVTWAD150 FYWEICSTTL 160 LVFKPDLLDN170 HPRLVTLRKK180 VQAIPAVANW190 IKRRPQTKL
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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 .SWS or .SWS2 or .SWS3 or :3SWS;style chemicals stick;color identity;select .A:8 or .A:9 or .A:11 or .A:13 or .A:14 or .A:36 or .A:39 or .A:96 or .A:99 or .A:104 or .A:105 or .A:152 or .A:155 or .A:156 or .A:159 or .A:199; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: HPGDS inhibitor 2 | Ligand Info | |||||
| Structure Description | hPGDS complexed with a quinoline-3-carboxamide | PDB:6N4E | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [9] |
| PDB Sequence |
MPNYKLTYFN
10 MRGRAEIIRY20 IFAYLDIQYE30 DHRIEQADWP40 EIKSTLPFGK50 IPILEVDGLT 60 LHQSLAIARY70 LTKNTDLAGN80 TEMEQCHVDA90 IVDTLDDFMS100 CFPWAEKKQD 110 VKEQMFNELL120 TYNAPHLMQD130 LDTYLGGREW140 LIGNSVTWAD150 FYWEICSTTL 160 LVFKPDLLDN170 HPRLVTLRKK180 VQAIPAVANW190 IKRRPQTKL
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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 .KCD or .KCD2 or .KCD3 or :3KCD;style chemicals stick;color identity;select .A:8 or .A:9 or .A:11 or .A:13 or .A:14 or .A:36 or .A:39 or .A:99 or .A:104 or .A:105 or .A:152 or .A:155 or .A:156 or .A:159 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Prostaglandin D synthase (hematopoietic-type) inhibitor F092 | Ligand Info | |||||
| Structure Description | Crystal structure of hematopoietic prostaglandin D synthase in complex with F092 | PDB:5YWX | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | No | [10] |
| PDB Sequence |
PNYKLTYFNM
11 RGRAEIIRYI21 FAYLDIQYED31 HRIEQADWPE41 IKSTLPFGKI51 PILEVDGLTL 61 HQSLAIARYL71 TKNTDLAGNT81 EMEQCHVDAI91 VDTLDDFMSC101 FPWAEKKQDV 111 KEQMFNELLT121 YNAPHLMQDL131 DTYLGGREWL141 IGNSVTWADF151 YWEICSTTLL 161 VFKPDLLDNH171 PRLVTLRKKV181 QAIPAVANWI191 KRRPQTKL
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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 .93C or .93C2 or .93C3 or :393C;style chemicals stick;color identity;select .A:8 or .A:9 or .A:11 or .A:13 or .A:14 or .A:36 or .A:39 or .A:96 or .A:99 or .A:104 or .A:105 or .A:152 or .A:155 or .A:156 or .A:159 or .A:199; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-[1-(3-fluorophenyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF PROSTAGLANDIN D2 SYNTHASE IN COMPLEX WITH FRAGMENT 1A AT 1.84A RESOLUTION. | PDB:6ZTC | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [1] |
| PDB Sequence |
MPNYKLTYFN
10 MRGRAEIIRY20 IFAYLDIQYE30 DHRIEQADWP40 EIKSTLPFGK50 IPILEVDGLT 60 LHQSLAIARY70 LTKNTDLAGN80 TEMEQCHVDA90 IVDTLDDFMS100 CFPWAEKKQD 110 VKEQMFNELL120 TYNAPHLMQD130 LDTYLGGREW140 LIGNSVTWAD150 FYWEICSTTL 160 LVFKPDLLDN170 HPRLVTLRKK180 VQAIPAVANW190 IKRRPQTKL
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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 .QPN or .QPN2 or .QPN3 or :3QPN;style chemicals stick;color identity;select .A:8 or .A:9 or .A:11 or .A:13 or .A:14 or .A:96 or .A:99 or .A:100 or .A:104 or .A:152 or .A:156 or .A:159 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[2-(Aminomethyl)naphthalen-1-Yl]-N-[2-(Morpholin-4-Yl)ethyl]benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of hH-PGDS with water displacing inhibitor | PDB:4EC0 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [4] |
| PDB Sequence |
MPNYKLTYFN
10 MRGRAEIIRY20 IFAYLDIQYE30 DHRIEQADWP40 EIKSTLPFGK50 IPILEVDGLT 60 LHQSLAIARY70 LTKNTDLAGN80 TEMEQCHVDA90 IVDTLDDFMS100 CFPWAEKKQD 110 VKEQMFNELL120 TYNAPHLMQD130 LDTYLGGREW140 LIGNSVTWAD150 FYWEICSTTL 160 LVFKPDLLDN170 HPRLVTLRKK180 VQAIPAVANW190 IKRRPQTKL
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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 .7PQ or .7PQ2 or .7PQ3 or :37PQ;style chemicals stick;color identity;select .A:8 or .A:9 or .A:11 or .A:12 or .A:13 or .A:14 or .A:96 or .A:99 or .A:100 or .A:104 or .A:112 or .A:152 or .A:155 or .A:156 or .A:159 or .A:199; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-(3-fluorophenyl)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide | Ligand Info | |||||
| Structure Description | H-PDGS complexed with a 2-phenylimidazo[1,2-a]pyridine-6-carboxamide inhibitors | PDB:7JR6 | ||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | No | [1] |
| PDB Sequence |
GMPNYKLTYF
9 NMRGRAEIIR19 YIFAYLDIQY29 EDHRIEQADW39 PEIKSTLPFG49 KIPILEVDGL 59 TLHQSLAIAR69 YLTKNTDLAG79 NTEMEQCHVD89 AIVDTLDDFM99 SCFPWAEKKQ 109 DVKEQMFNEL119 LTYNAPHLMQ129 DLDTYLGGRE139 WLIGNSVTWA149 DFYWEICSTT 159 LLVFKPDLLD169 NHPRLVTLRK179 KVQAIPAVAN189 WIKRRPQTKL199 |
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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 .VH4 or .VH42 or .VH43 or :3VH4;style chemicals stick;color identity;select .A:8 or .A:9 or .A:11 or .A:12 or .A:13 or .A:14 or .A:36 or .A:39 or .A:96 or .A:99 or .A:100 or .A:104 or .A:105 or .A:152 or .A:155 or .A:156 or .A:159 or .A:163 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(1,3-Benzothiazol-2-YL)-2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-6-YL)-5-[(E)-2-phenylvinyl]-3H-tetraazol-2-ium | Ligand Info | |||||
| Structure Description | First Inhibitor Complex Structure of Human Hematopoietic Prostaglandin D Synthase | PDB:1V40 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [11] |
| PDB Sequence |
PNYKLTYFNM
11 RGRAEIIRYI21 FAYLDIQYED31 HRIEQADWPE41 IKSTLPFGKI51 PILEVDGLTL 61 HQSLAIARYL71 TKNTDLAGNT81 EMEQCHVDAI91 VDTLDDFMSC101 FPWAEKKQDV 111 KEQMFNELLT121 YNAPHLMQDL131 DTYLGGREWL141 IGMSVTWADF151 YWEICSTTLL 161 VFKPDLLDNH171 PRLVTLRKKV181 QAIPAVANWI191 KRRPQTKL
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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 .O16 or .O162 or .O163 or :3O16;style chemicals stick;color identity;select .A:8 or .A:9 or .A:11 or .A:13 or .A:14 or .A:36 or .A:39 or .A:51 or .A:96 or .A:99 or .A:104 or .A:105 or .A:152 or .A:155 or .A:156 or .A:159 or .A:199; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-(3-Fluorophenyl)-N-[1-(2,2,2-Trifluoroethyl)piperidin-4-Yl]pyridine-3-Carboxamide | Ligand Info | |||||
| Structure Description | An orally active inhibitor bound at the active site of HPGDS | PDB:3KXO | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [12] |
| PDB Sequence |
PNYKLTYFNM
11 RGRAEIIRYI21 FAYLDIQYED31 HRIEQADWPE41 IKSTLPFGKI51 PILEVDGLTL 61 HQSLAIARYL71 TKNTDLAGNT81 EMEQCHVDAI91 VDTLDDFMSC101 FPWAEKKQDV 111 KEQMFNELLT121 YNAPHLMQDL131 DTYLGGREWL141 IGNSVTWADF151 YWEICSTTLL 161 VFKPDLLDNH171 PRLVTLRKKV181 QAIPAVANWI191 KRRPQTKL
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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 .KXO or .KXO2 or .KXO3 or :3KXO;style chemicals stick;color identity;select .A:8 or .A:9 or .A:11 or .A:13 or .A:14 or .A:36 or .A:39 or .A:96 or .A:99 or .A:104 or .A:105 or .A:152 or .A:155 or .A:156 or .A:159 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: HPGDS inhibitor 3 | Ligand Info | |||||
| Structure Description | H-PGDS complexed with inhibitor 1Y | PDB:6W8H | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | No | [8] |
| PDB Sequence |
PNYKLTYFNM
11 RGRAEIIRYI21 FAYLDIQYED31 HRIEQADWPE41 IKSTLPFGKI51 PILEVDGLTL 61 HQSLAIARYL71 TKNTDLAGNT81 EMEQCHVDAI91 VDTLDDFMSC101 FPWAEKKQDV 111 KEQMFNELLT121 YNAPHLMQDL131 DTYLGGREWL141 IGNSVTWADF151 YWEICSTTLL 161 VFKPDLLDNH171 PRLVTLRKKV181 QAIPAVANWI191 KRRPQTKL
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TJG or .TJG2 or .TJG3 or :3TJG;style chemicals stick;color identity;select .A:8 or .A:9 or .A:11 or .A:13 or .A:14 or .A:36 or .A:39 or .A:96 or .A:99 or .A:104 or .A:105 or .A:152 or .A:155 or .A:156 or .A:159 or .A:199; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide | Ligand Info | |||||
| Structure Description | H-PDGS complexed with a 2-phenylimidazo[1,2-a]pyridine-6-carboxamide inhibitors | PDB:7JR8 | ||||
| Method | X-ray diffraction | Resolution | 1.13 Å | Mutation | No | [1] |
| PDB Sequence |
GMPNYKLTYF
9 NMRGRAEIIR19 YIFAYLDIQY29 EDHRIEQADW39 PEIKSTLPFG49 KIPILEVDGL 59 TLHQSLAIAR69 YLTKNTDLAG79 NTEMEQCHVD89 AIVDTLDDFM99 SCFPWAEKKQ 109 DVKEQMFNEL119 LTYNAPHLMQ129 DLDTYLGGRE139 WLIGNSVTWA149 DFYWEICSTT 159 LLVFKPDLLD169 NHPRLVTLRK179 KVQAIPAVAN189 WIKRRPQTKL199 |
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VH7 or .VH72 or .VH73 or :3VH7;style chemicals stick;color identity;select .A:8 or .A:9 or .A:11 or .A:13 or .A:14 or .A:36 or .A:39 or .A:40 or .A:96 or .A:99 or .A:100 or .A:104 or .A:105 or .A:112 or .A:152 or .A:155 or .A:156 or .A:159 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | A knowledge-based, structural-aided discovery of a novel class of 2-phenylimidazo[1,2-a]pyridine-6-carboxamide H-PGDS inhibitors. Bioorg Med Chem Lett. 2021 Sep 1;47:128113. | ||||
| REF 2 | Structural and functional characterization of HQL-79, an orally selective inhibitor of human hematopoietic prostaglandin D synthase. J Biol Chem. 2006 Jun 2;281(22):15277-86. | ||||
| REF 3 | Human hematopoietic prostaglandin D synthase inhibitor complex structures. J Biochem. 2012 Apr;151(4):447-55. | ||||
| REF 4 | Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters. Bioorg Med Chem Lett. 2012 Jun 1;22(11):3795-9. | ||||
| REF 5 | Identification of indole inhibitors of human hematopoietic prostaglandin D2 synthase (hH-PGDS). Bioorg Med Chem Lett. 2015 Jun 15;25(12):2496-500. | ||||
| REF 6 | Identification and characterisation of new inhibitors for the human hematopoietic prostaglandin D2 synthase. Eur J Med Chem. 2010 Feb;45(2):447-54. | ||||
| REF 7 | Novel prostaglandin D synthase inhibitors generated by fragment-based drug design. J Med Chem. 2008 Apr 10;51(7):2178-86. | ||||
| REF 8 | The exploration of aza-quinolines as hematopoietic prostaglandin D synthase (H-PGDS) inhibitors with low brain exposure. Bioorg Med Chem. 2020 Dec 1;28(23):115791. | ||||
| REF 9 | The discovery of quinoline-3-carboxamides as hematopoietic prostaglandin D synthase (H-PGDS) inhibitors. Bioorg Med Chem. 2019 Apr 15;27(8):1456-1478. | ||||
| REF 10 | Characterization of crystal water molecules in a high-affinity inhibitor and hematopoietic prostaglandin D synthase complex by interaction energy studies. Bioorg Med Chem. 2018 Sep 1;26(16):4726-4734. | ||||
| REF 11 | First determination of the inhibitor complex structure of human hematopoietic prostaglandin D synthase. J Biochem. 2004 Mar;135(3):279-83. | ||||
| REF 12 | Discovery of an oral potent selective inhibitor of hematopoietic prostaglandin D synthase | ||||
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