Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Glutathione | Ligand Info | |||
| Canonical SMILES | C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N | ||||
| InChI | 1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 | ||||
| InChIKey | RWSXRVCMGQZWBV-WDSKDSINSA-N | ||||
| PubChem Compound ID | 124886 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4EDY Crystal structure of hH-PGDS with water displacing inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [1] |
| 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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| PDB ID: 5AIS Complex of human hematopoietic prostagandin D2 synthase (hH-PGDS) in complex with an active site inhibitor. | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [2] |
| 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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| PDB ID: 3EE2 Structure of human prostaglandin D-synthase (hGSTS1-1) in complex with nocodazole | ||||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | No | [3] |
| 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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| PDB ID: 2VCQ Complex structure of prostaglandin D2 synthase at 1.95A. | ||||||
| Method | X-ray diffraction | Resolution | 1.95 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 .GSH or .GSH2 or .GSH3 or :3GSH;style chemicals stick;color identity;select .A:8 or .A:9 or .A:14 or .A:39 or .A:43 or .A:49 or .A:50 or .A:51 or .A:52 or .A:63 or .A:64 or .A:65; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 2VCW Complex structure of prostaglandin D2 synthase at 1.95A. | ||||||
| Method | X-ray diffraction | Resolution | 1.95 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 .GSH or .GSH2 or .GSH3 or :3GSH;style chemicals stick;color identity;select .A:8 or .A:9 or .A:14 or .A:39 or .A:43 or .A:49 or .A:50 or .A:51 or .A:52 or .A:63 or .A:64 or .A:65; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 2VCZ Complex structure of prostaglandin D2 synthase at 1.95A. | ||||||
| Method | X-ray diffraction | Resolution | 1.95 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 .GSH or .GSH2 or .GSH3 or :3GSH;style chemicals stick;color identity;select .A:8 or .A:9 or .A:14 or .A:39 or .A:43 or .A:49 or .A:50 or .A:51 or .A:52 or .A:63 or .A:64 or .A:65; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4EDZ Crystal structure of hH-PGDS with water displacing inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| 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 .GSH or .GSH2 or .GSH3 or :3GSH;style chemicals stick;color identity;select .A:8 or .A:9 or .A:11 or .A:14 or .A:39 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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5AIV Complex of human hematopoietic prostagandin D2 synthase (hH-PGDS) in complex with an active site inhibitor. | ||||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | No | [2] |
| 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 .GSH or .GSH2 or .GSH3 or :3GSH;style chemicals stick;color identity;select .A:8 or .A:9 or .A:14 or .A:39 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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| PDB ID: 2VCX Complex structure of prostaglandin D2 synthase at 2.1A. | ||||||
| Method | X-ray diffraction | Resolution | 2.10 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 .GSH or .GSH2 or .GSH3 or :3GSH;style chemicals stick;color identity;select .A:8 or .A:9 or .A:14 or .A:39 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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 2VD0 Complex structure of prostaglandin D2 synthase at 2.2A. | ||||||
| Method | X-ray diffraction | Resolution | 2.20 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 .GSH or .GSH2 or .GSH3 or :3GSH;style chemicals stick;color identity;select .A:8 or .A:9 or .A:14 or .A:39 or .A:43 or .A:49 or .A:50 or .A:51 or .A:52 or .A:63 or .A:64 or .A:65; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 2VD1 Complex structure of prostaglandin D2 synthase at 2.25A. | ||||||
| Method | X-ray diffraction | Resolution | 2.25 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 .GSH or .GSH2 or .GSH3 or :3GSH;style chemicals stick;color identity;select .A:8 or .A:9 or .A:14 or .A:39 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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6W58 hPGDS complexed with an aza-quinoline | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [5] |
| 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 .GSH or .GSH2 or .GSH3 or :3GSH;style chemicals stick;color identity;select .A:8 or .A:9 or .A:14 or .A:39 or .A:49 or .A:50 or .A:51 or .A:52 or .A:63 or .A:64 or .A:65 or .A:105; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 7JR8 H-PDGS complexed with a 2-phenylimidazo[1,2-a]pyridine-6-carboxamide inhibitors | ||||||
| Method | X-ray diffraction | Resolution | 1.13 Å | Mutation | No | [6] |
| 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 .GSH or .GSH2 or .GSH3 or :3GSH;style chemicals stick;color identity;select .A:8 or .A:9 or .A:11 or .A:13 or .A:14 or .A:39 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 or .A:105; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5YX1 Crystal structure of hematopoietic prostaglandin D synthase in complex with U004 | ||||||
| Method | X-ray diffraction | Resolution | 1.39 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 .GSH or .GSH2 or .GSH3 or :3GSH;style chemicals stick;color identity;select .A:8 or .A:9 or .A:11 or .A:14 or .A:39 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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| PDB ID: 2CVD Crystal structure analysis of human hematopoietic prostaglandin D synthase complexed with HQL-79 | ||||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [8] |
| 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 .GSH or .GSH2 or .GSH3 or :3GSH;style chemicals stick;color identity;select .A:8 or .A:9 or .A:14 or .A:39 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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6N4E hPGDS complexed with a quinoline-3-carboxamide | ||||||
| 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 .GSH or .GSH2 or .GSH3 or :3GSH;style chemicals stick;color identity;select .A:8 or .A:9 or .A:14 or .A:39 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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| PDB ID: 5YWE Crystal structure of hematopoietic prostaglandin D synthase apo form | ||||||
| Method | X-ray diffraction | Resolution | 1.68 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 .GSH or .GSH2 or .GSH3 or :3GSH;style chemicals stick;color identity;select .A:8 or .A:9 or .A:14 or .A:39 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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 1IYH Crystal structure of hematopoietic prostaglandin D synthase | ||||||
| Method | X-ray diffraction | Resolution | 1.70 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 .GSH or .GSH2 or .GSH3 or :3GSH;style chemicals stick;color identity;select .A:8 or .A:9 or .A:14 or .A:39 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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| PDB ID: 5YWX Crystal structure of hematopoietic prostaglandin D synthase in complex with F092 | ||||||
| Method | X-ray diffraction | Resolution | 1.74 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 .GSH or .GSH2 or .GSH3 or :3GSH;style chemicals stick;color identity;select .A:8 or .A:9 or .A:14 or .A:39 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 or .A:105; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 1IYI Crystal structure of hematopoietic prostaglandin D synthase | ||||||
| Method | X-ray diffraction | Resolution | 1.80 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 .GSH or .GSH2 or .GSH3 or :3GSH;style chemicals stick;color identity;select .A:8 or .A:9 or .A:14 or .A:39 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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| PDB ID: 6ZTC CRYSTAL STRUCTURE OF PROSTAGLANDIN D2 SYNTHASE IN COMPLEX WITH FRAGMENT 1A AT 1.84A RESOLUTION. | ||||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [6] |
| 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 .GSH or .GSH2 or .GSH3 or :3GSH;style chemicals stick;color identity;select .A:8 or .A:9 or .A:14 or .A:39 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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4EC0 Crystal structure of hH-PGDS with water displacing inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.85 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
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| PDB ID: 7JR6 H-PDGS complexed with a 2-phenylimidazo[1,2-a]pyridine-6-carboxamide inhibitors | ||||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | No | [6] |
| 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 .GSH or .GSH2 or .GSH3 or :3GSH;style chemicals stick;color identity;select .A:8 or .A:9 or .A:11 or .A:13 or .A:14 or .A:39 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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 1V40 First Inhibitor Complex Structure of Human Hematopoietic Prostaglandin D Synthase | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [13] |
| 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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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GSH or .GSH2 or .GSH3 or :3GSH;style chemicals stick;color identity;select .A:8 or .A:9 or .A:14 or .A:39 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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| PDB ID: 3VI5 Human hematopoietic prostaglandin D synthase inhibitor complex structures | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [14] |
| 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 .GSH or .GSH2 or .GSH3 or :3GSH;style chemicals stick;color identity;select .A:8 or .A:9 or .A:14 or .A:39 or .A:43 or .A:49 or .A:50 or .A:51 or .A:52 or .A:63 or .A:64 or .A:65; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 3VI7 Human hematopoietic prostaglandin D synthase inhibitor complex structures | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [14] |
| 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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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GSH or .GSH2 or .GSH3 or :3GSH;style chemicals stick;color identity;select .A:8 or .A:9 or .A:14 or .A:39 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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| PDB ID: 3KXO An orally active inhibitor bound at the active site of HPGDS | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [15] |
| 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 .GSH or .GSH2 or .GSH3 or :3GSH;style chemicals stick;color identity;select .A:8 or .A:9 or .A:14 or .A:39 or .A:43 or .A:49 or .A:50 or .A:51 or .A:52 or .A:63 or .A:64 or .A:65; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6W8H H-PGDS complexed with inhibitor 1Y | ||||||
| Method | X-ray diffraction | Resolution | 1.97 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 .GSH or .GSH2 or .GSH3 or :3GSH;style chemicals stick;color identity;select .A:8 or .A:9 or .A:11 or .A:14 or .A:39 or .A:43 or .A:49 or .A:50 or .A:51 or .A:52 or .A:63 or .A:64 or .A:65; 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 | 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 2 | Identification of indole inhibitors of human hematopoietic prostaglandin D2 synthase (hH-PGDS). Bioorg Med Chem Lett. 2015 Jun 15;25(12):2496-500. | ||||
| REF 3 | Identification and characterisation of new inhibitors for the human hematopoietic prostaglandin D2 synthase. Eur J Med Chem. 2010 Feb;45(2):447-54. | ||||
| REF 4 | Novel prostaglandin D synthase inhibitors generated by fragment-based drug design. J Med Chem. 2008 Apr 10;51(7):2178-86. | ||||
| REF 5 | 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 6 | 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 7 | Crystal structure of hematopoietic prostaglandin D synthase in complex with U004 | ||||
| REF 8 | 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 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 | Crystal structure of hematopoietic prostaglandin D synthase apo form | ||||
| REF 11 | Mechanism of metal activation of human hematopoietic prostaglandin D synthase. Nat Struct Biol. 2003 Apr;10(4):291-6. | ||||
| REF 12 | 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 13 | First determination of the inhibitor complex structure of human hematopoietic prostaglandin D synthase. J Biochem. 2004 Mar;135(3):279-83. | ||||
| REF 14 | Human hematopoietic prostaglandin D synthase inhibitor complex structures. J Biochem. 2012 Apr;151(4):447-55. | ||||
| REF 15 | Discovery of an oral potent selective inhibitor of hematopoietic prostaglandin D synthase | ||||
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