Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T19160 | Target Info | |||
| Target Name | Group IIA phospholipase A2 (GIIA sPLA2) | ||||
| Synonyms | RASF-A; Phospholipase A2, membrane associated; Phosphatidylcholine 2-acylhydrolase 2A; PLA2L; PLA2B; Non-pancreatic secretory phospholipase A2; NPS-PLA2; GIIC sPLA2 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | PLA2G2A | ||||
| Biochemical Class | Carboxylic ester hydrolase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: KH064 | Ligand Info | |||||
| Structure Description | PANCREATIC SECRETORY PHOSPHOLIPASE A2 (IIa) WITH ANTI-INFLAMMATORY ACTIVITY | PDB:1J1A | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [1] |
| PDB Sequence |
NLVNFHRMIK
10 LTTGKEAALS20 YGFYGCHCGV30 GGRGSPKDAT40 DRCCVTHDCC50 YKRLEKRGCG 60 TKFLSYKFSN70 SGSRITCAKQ80 DSCRSQLCEC90 DKAAATCFAR100 NKTTYNKKYQ 110 YYSNKHCRGS120 TPRC
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-(5'-Benzyl-2'-Carbamoylbiphenyl-3-Yl)propanoic Acid | Ligand Info | |||||
| Structure Description | Discovery of a novel secreted phospholipase A2 (sPLA2) inhibitor. | PDB:5G3N | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [2] |
| PDB Sequence |
ALVNFHRMIK
10 LTTGKEAALS20 YGFYGCHCGV30 GGRGSPKDAT40 DRCCVTHDCC50 YKRLEKRGCG 60 TKFLSYKFSN70 SGSRISCAKQ80 DSCRSQLCEC90 DKAAATCFAR100 NKTTYNKKYQ 110 YYSNKHCRGS120 TPRCGHH
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| Ligand Name: (3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid | Ligand Info | |||||
| Structure Description | Functionally selective inhibition of Group IIA phospholipase A2 reveals a role for vimentin in regulating arachidonic acid metabolism | PDB:3U8D | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [3] |
| PDB Sequence |
NLVNFHRMIK
10 LTTGKEAALS20 YGFYGCHCGV30 GGRGSPKDAT40 DRCCVTHDCC50 YKRLEKRGCG 60 TKFLSYKFSN70 SGSRITCAKQ80 DSCRSQLCEC90 DKAAATCFAR100 NKTTYNKKYQ 110 YYSNKHCRGS120 TPRC
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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 .U8D or .U8D2 or .U8D3 or :3U8D;style chemicals stick;color identity;select .A:2 or .A:3 or .A:5 or .A:6 or .A:9 or .A:17 or .A:18 or .A:21 or .A:22 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:44 or .A:47 or .A:48 or .A:51 or .A:52 or .A:62 or .A:98; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU2
3.188
VAL3
4.838
PHE5
2.976
HIS6
2.680
ILE9
2.948
ALA17
3.295
ALA18
3.142
TYR21
2.972
GLY22
2.937
HIS27
3.103
CYS28
2.639
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| Ligand Name: 4-(s)-[(1-Oxo-7-phenylheptyl)amino]-5-[4-(phenylmethyl)phenylthio]pentanoic acid | Ligand Info | |||||
| Structure Description | HUMAN PHOSPHOLIPASE A2 COMPLEXED WITH A HIGHLY POTENT SUBSTRATE ANOLOGUE | PDB:1KVO | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [4] |
| PDB Sequence |
NLVNFHRMIK
10 LTTGKEAALS20 YGFYGCHCGV30 GGRGSPKDAT40 DRCCVTHDCC50 YKRLEKRGCG 60 TKFLSYKFSN70 SGSRITCAKQ80 DSCRSQLCEC90 DKAAATCFAR100 NKTTYNKKYQ 110 YYSNKHCRGS120 TPRC
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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 .OAP or .OAP2 or .OAP3 or :3OAP;style chemicals stick;color identity;select .A:2 or .A:5 or .A:6 or .A:9 or .A:17 or .A:18 or .A:21 or .A:22 or .A:23 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:44 or .A:47 or .A:48 or .A:51 or .A:62 or .A:98; 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-O-Octyl-2-heptylphosphonyl-SN-glycero-3-phosphoethanolamine | Ligand Info | |||||
| Structure Description | STRUCTURES OF FREE AND INHIBITED HUMAN SECRETORY PHOSPHOLIPASE A2 FROM INFLAMMATORY EXUDATE | PDB:1POE | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [5] |
| PDB Sequence |
NLVNFHRMIK
10 LTTGKEAALS20 YGFYGCHCGV30 GGRGSPKDAT40 DRCCVTHDCC50 YKRLEKRGCG 60 TKFLSYKFSN70 SGSRITCAKQ80 DSCRSQLCEC90 DKAAATCFAR100 NKTTYNKKYQ 110 YYSNKHCRGS120 TPRC
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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 .GEL or .GEL2 or .GEL3 or :3GEL;style chemicals stick;color identity;select .A:2 or .A:5 or .A:6 or .A:9 or .A:17 or .A:18 or .A:21 or .A:22 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:44 or .A:47 or .A:48 or .A:51 or .A:52 or .A:55 or .A:62 or .A:98; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-Phenyl-4(R)-(7-phenyl-heptanoylamino)-hexanoic acid | Ligand Info | |||||
| Structure Description | Human phospholipase A2 complexed with a substrate anologue | PDB:1KQU | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
NLVNFHRMIK
10 LTTGKEAALS20 YGFYGCHCGV30 GGRGSPKDAT40 DRCCVTHDCC50 YKRLEKRGCG 60 TKFLSYKFSN70 SGSRITCAKQ80 DSCRSQLCEC90 DKAAATCFAR100 NKTTYNKKYQ 110 YYSNKHCRGS120 TPRC
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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 .BR4 or .BR42 or .BR43 or :3BR4;style chemicals stick;color identity;select .A:2 or .A:5 or .A:6 or .A:9 or .A:17 or .A:18 or .A:21 or .A:22 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:44 or .A:47 or .A:48 or .A:51 or .A:62 or .A:98; 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-(1-Benzyl-3-carbamoylmethyl-2-methyl-1H-indol-5-yloxy)-propyl-]-phosphonic acid | Ligand Info | |||||
| Structure Description | HUMAN S-PLA2 IN COMPLEX WITH INDOLE 8 | PDB:1DB4 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [6] |
| PDB Sequence |
NLVNFHRMIK
10 LTTGKEAALS20 YGFYGCHCGV30 GGRGSPKDAT40 DRCCVTHDCC50 YKRLEKRGCG 60 TKFLSYKFSN70 SGSRITCAKQ80 DSCRSQLCEC90 DKAAATCFAR100 NKTTYNKKYQ 110 YYSNKHCRGS120 TPRC
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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 .8IN or .8IN2 or .8IN3 or :38IN;style chemicals stick;color identity;select .A:2 or .A:5 or .A:6 or .A:9 or .A:17 or .A:18 or .A:21 or .A:22 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:44 or .A:47 or .A:48 or .A:51 or .A:52 or .A:62 or .A:98; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-Octadecyl-2-acetamido-2-deoxy-SN-glycerol-3-phosphoethylmethyl sulfide | Ligand Info | |||||
| Structure Description | A PROBE MOLECULE COMPOSED OF SEVENTEEN PERCENT OF TOTAL DIFFRACTING MATTER GIVES CORRECT SOLUTIONS IN MOLECULAR REPLACEMENT | PDB:1AYP | ||||
| Method | X-ray diffraction | Resolution | 2.57 Å | Mutation | No | [7] |
| PDB Sequence |
NLVNFHRMIK
10 LTTGKEAALS20 YGFYGCHCGV30 GGRGSPKDAT40 DRCCVTHDCC50 YKRLEKRGCG 60 TKFLSYKFSN70 SGSRITCAKQ80 DSCRSQLCEC90 DKAAATCFAR100 NKTTYNKKYQ 110 YYSNKHCRGS120 TPRC
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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 .INB or .INB2 or .INB3 or :3INB;style chemicals stick;color identity;select .A:2 or .A:5 or .A:6 or .A:9 or .A:17 or .A:18 or .A:21 or .A:22 or .A:23 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:44 or .A:47 or .A:48 or .A:51 or .A:52 or .A:55 or .A:62 or .A:98; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU2
3.536
PHE5
3.597
HIS6
3.552
ILE9
4.224
ALA17
4.185
ALA18
3.567
TYR21
3.230
GLY22
3.916
PHE23
4.541
HIS27
3.171
CYS28
4.119
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| Ligand Name: 1-Benzyl-5-methoxy-2-methyl-1h-indol-3-yl)-acetic acid | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN S-PLA2 IN COMPLEX WITH INDOLE 3 ACTIVE SITE INHIBITOR | PDB:1DCY | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [6] |
| PDB Sequence |
NLVNFHRMIK
10 LTTGKEAALS20 YGFYGCHCGV30 GGRGSPKDAT40 DRCCVTHDCC50 YKRLEKRGCG 60 TKFLSYKFSN70 SGSRITCAKQ80 DSCRSQLCEC90 DKAAATCFAR100 NKTTYNKKYQ 110 YYSNKHCRGS120 TPRC
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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 .I3N or .I3N2 or .I3N3 or :3I3N;style chemicals stick;color identity;select .A:2 or .A:5 or .A:6 or .A:9 or .A:17 or .A:18 or .A:21 or .A:22 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:44 or .A:47 or .A:48 or .A:51 or .A:62 or .A:98; 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-(1-Benzyl-3-carbamoylmethyl-2-methyl-1H-indol-5-yloxy)-butyric acid | Ligand Info | |||||
| Structure Description | HUMAN S-PLA2 IN COMPLEX WITH INDOLE 6 | PDB:1DB5 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [6] |
| PDB Sequence |
NLVNFHRMIK
10 LTTGKEAALS20 YGFYGCHCGV30 GGRGSPKDAT40 DRCCVTHDCC50 YKRLEKRGCG 60 TKFLSYKFSN70 SGSRITCAKQ80 DSCRSQLCEC90 DKAAATCFAR100 NKTTYNKKYQ 110 YYSNKHCRGS120 TPRC
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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 .6IN or .6IN2 or .6IN3 or :36IN;style chemicals stick;color identity;select .A:2 or .A:5 or .A:6 or .A:9 or .A:17 or .A:18 or .A:21 or .A:22 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:44 or .A:47 or .A:48 or .A:51 or .A:52 or .A:62 or .A:98; 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 | D-Tyrosine as a chiral precusor to potent inhibitors of human nonpancreatic secretory phospholipase A2 (IIa) with antiinflammatory activity. Chembiochem. 2003 Mar 3;4(2-3):181-5. | ||||
| REF 2 | Discovery of AZD2716: A Novel Secreted Phospholipase A(2) (sPLA(2)) Inhibitor for the Treatment of Coronary Artery Disease. ACS Med Chem Lett. 2016 Aug 9;7(10):884-889. | ||||
| REF 3 | Selective inhibition of human group IIA-secreted phospholipase A2 (hGIIA) signaling reveals arachidonic acid metabolism is associated with colocalization of hGIIA to vimentin in rheumatoid synoviocytes. J Biol Chem. 2013 May 24;288(21):15269-79. | ||||
| REF 4 | High-resolution X-ray crystallography reveals precise binding interactions between human nonpancreatic secreted phospholipase A2 and a highly potent inhibitor (FPL67047XX). J Med Chem. 1996 Sep 27;39(20):3878-81. | ||||
| REF 5 | Structures of free and inhibited human secretory phospholipase A2 from inflammatory exudate. Science. 1991 Nov 15;254(5034):1007-10. | ||||
| REF 6 | Structure-based design of the first potent and selective inhibitor of human non-pancreatic secretory phospholipase A2. Nat Struct Biol. 1995 Jun;2(6):458-65. | ||||
| REF 7 | A probe molecule composed of seventeen percent of total diffracting matter gives correct solutions in molecular replacement. Acta Crystallogr D Biol Crystallogr. 1995 Mar 1;51(Pt 2):140-4. | ||||
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