Receptor
PDB id Resolution Class Description Source Keywords
1TD7 2.5 Å EC: 3.1.1.4 INTERACTIONS OF A SPECIFIC NON-STEROIDAL ANTI-INFLAMMATORY DRUG (NSAID) WITH GROUP I PHOSPHOLIPASE A2 (PLA2): CRYSTAL S TRUCTURE OF THE COMPLEX FORMED BETWEEN PLA2 AND NIFLUMIC AC ID AT 2.5 A RESOLUTION NAJA SAGITTIFERA PHOSPHOLIPASE A2 ENZYME INHIBITOR HYDROLASE
Ref.: NON-STEROIDAL ANTI-INFLAMMATORY DRUGS AS POTENT INHIBITORS OF PHOSPHOLIPASE A2: STRUCTURE OF THE COMPLEX OF PHOSPHOLIPASE A2 WITH NIFLUMIC ACID AT 2.5 ANGSTROMS RESOLUTION. ACTA CRYSTALLOGR.,SECT.D V. 61 1579 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1001;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
NFL A:2001;
Valid;
none;
Kd = 43 uM
282.218 C13 H9 F3 N2 O2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1MF4 1.9 Å EC: 3.1.1.4 STRUCTURE-BASED DESIGN OF POTENT AND SELECTIVE INHIBITORS OF PHOSPHOLIPASE A2: CRYSTAL STRUCTURE OF THE COMPLEX FORMED BP HOSHOLIPASE A2 FROM NAJA NAJA SAGITTIFERA AND A DESIGNED PIN HIBITOR AT 1.9 A RESOLUTION NAJA SAGITTIFERA NAJA NAJA SAGITTIFERA PHOSPHOLIPASE A2 DESIGNED INHIBITORHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: DESIGN OF SPECIFIC PEPTIDE INHIBITORS FOR GROUP I PHOSPHOLIPASE A2: STRUCTURE OF A COMPLEX FORMED BET PHOSPHOLIPASE A2 FROM NAJA NAJA SAGITTIFERA (GROUP DESIGNED PEPTIDE INHIBITOR VAL-ALA-PHE-ARG-SER (VAF 1.9 A RESOLUTION REVEALS UNIQUE FEATURES BIOC
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1POB - GEL C20 H45 N O8 P2 CCCCCCCCOC....
2 1TD7 Kd = 43 uM NFL C13 H9 F3 N2 O2 c1cc(cc(c1....
3 1OXR Kd = 0.00000145 M AIN C9 H8 O4 CC(=O)Oc1c....
4 2WQ5 Kd = 180 uM MIY C23 H27 N3 O7 CN(C)c1ccc....
5 1MF4 Ki = 10.2 nM VAL ALA PHE ARG SER n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 1U4J - MAN C6 H12 O6 C([C@@H]1[....
2 3QLM Ki = 15.8 uM PLM C16 H32 O2 CCCCCCCCCC....
3 1POB - GEL C20 H45 N O8 P2 CCCCCCCCOC....
4 1TD7 Kd = 43 uM NFL C13 H9 F3 N2 O2 c1cc(cc(c1....
5 1MF4 Ki = 10.2 nM VAL ALA PHE ARG SER n/a n/a
50% Homology Family (68)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1U4J - MAN C6 H12 O6 C([C@@H]1[....
2 1FDK - GLE C16 H32 F3 O6 P CCCCCCCCCC....
3 1MKV - GEL C20 H45 N O8 P2 CCCCCCCCOC....
4 2B96 - ANN C8 H8 O3 COc1ccc(cc....
5 4YU7 - DHC C9 H8 O4 c1cc(c(cc1....
6 3MLM - MYR C14 H28 O2 CCCCCCCCCC....
7 3CXI - VIT C29 H50 O2 Cc1c(c2c(c....
8 1XXS - STE C18 H36 O2 CCCCCCCCCC....
9 3CYL - VIT C29 H50 O2 Cc1c(c2c(c....
10 4YV5 Kd = 6.2 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
11 4YZ7 - 9AR C17 H11 N O8 COc1c(ccc2....
12 3QNL - ROA C18 H16 O8 c1cc(c(cc1....
13 1Y4L - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
14 2AZY - CHD C24 H40 O5 C[C@H](CCC....
15 1HN4 Kd = 0.15 mM MJI C22 H44 F3 O6 P CCCCCCCCCC....
16 2B01 - TUD C26 H45 N O6 S C[C@H](CCC....
17 1Y6O - MJI C22 H44 F3 O6 P CCCCCCCCCC....
18 2AZZ - TCH C26 H45 N O7 S C[C@H](CCC....
19 2B04 - CHO C26 H43 N O5 C[C@H](CCC....
20 2B00 - GCH C26 H43 N O6 C[C@H](CCC....
21 5P2P - DHG C20 H42 N O6 P CCCCCCCCCC....
22 3O4M - CAQ C6 H6 O2 c1ccc(c(c1....
23 2B03 - TUD C26 H45 N O6 S C[C@H](CCC....
24 1L8S - LPE C26 H57 N O6 P CCCCCCCCCC....
25 1FXF - MJI C22 H44 F3 O6 P CCCCCCCCCC....
26 1FX9 - MJI C22 H44 F3 O6 P CCCCCCCCCC....
27 3QLM Ki = 15.8 uM PLM C16 H32 O2 CCCCCCCCCC....
28 1POE - GEL C20 H45 N O8 P2 CCCCCCCCOC....
29 1DB4 - 8IN C21 H25 N2 O5 P Cc1c(c2cc(....
30 1KQU - BR4 C25 H33 N O3 c1ccc(cc1)....
31 5G3N ic50 = 0.012 uM X28 C23 H21 N O3 c1ccc(cc1)....
32 1KVO ic50 = 0.013 uM OAP C31 H37 N O3 S c1ccc(cc1)....
33 1J1A ic50 = 0.029 uM BHP C31 H37 N O4 c1ccc(cc1)....
34 4UY1 ic50 = 20 uM TJM C10 H11 N3 O S Cc1cc(c(s1....
35 5G3M ic50 = 24 uM 9JH C14 H13 N O c1ccc(cc1)....
36 2QVD Kd = 0.00000145 M BER C20 H18 N O4 COc1ccc2cc....
37 1ZWP - NIM C13 H12 N2 O5 S CS(=O)(=O)....
38 1OXL - IDA C15 H18 N2 O3 CCCc1cc2cc....
39 1TG4 - PHE LEU ALA TYR LYS n/a n/a
40 1SKG - VAL ALA PHE ARG SER n/a n/a
41 1JQ9 Kd = 3.57 nM PHE LEU SER TYR LYS n/a n/a
42 2ARM Ki = 7.4 nM OIN C17 H23 N O3 CN1[C@H]2C....
43 1FV0 Kd = 1.18 uM 9AR C17 H11 N O8 COc1c(ccc2....
44 1Q7A Kd = 0.064 uM OPB C19 H20 N2 O3 CCCC[C@H]1....
45 1TG1 - PHQ LEU VAL ARG TYR n/a n/a
46 1ZYX - LCF C23 H22 Cl N O2 CC1(Cc2c(c....
47 1TJK - PHE LEU SER THR LYS n/a n/a
48 1KPM Ki = 1.59 uM VIT C29 H50 O2 Cc1c(c2c(c....
49 1TDV - TYR TRP ALA ALA ALA ALA n/a n/a
50 1TJ9 - VAL ALA ARG SER n/a n/a
51 1JQ8 Ki = 1.01 uM LEU ALA ILE TYR SER n/a n/a
52 1SQZ - PHQ ILE ALA ARG SER n/a n/a
53 1TGM - AIN C9 H8 O4 CC(=O)Oc1c....
54 1ZR8 - AJM C18 H22 N2 O2 C[N@]1c2cc....
55 1TH6 - OIN C17 H23 N O3 CN1[C@H]2C....
56 1Y38 - G3P C3 H9 O6 P C([C@H](CO....
57 3H1X Kd = 0.00000145 M IMN C19 H16 Cl N O4 Cc1c(c2cc(....
58 1SXK - BHA C7 H7 N O3 c1cc(c(cc1....
59 1TK4 - ALA ILE ARG SER n/a n/a
60 1SV3 - ANN C8 H8 O3 COc1ccc(cc....
61 2QHD - DAO C12 H24 O2 CCCCCCCCCC....
62 3BJW - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
63 1S8G - DAO C12 H24 O2 CCCCCCCCCC....
64 1POB - GEL C20 H45 N O8 P2 CCCCCCCCOC....
65 1TD7 Kd = 43 uM NFL C13 H9 F3 N2 O2 c1cc(cc(c1....
66 1OXR Kd = 0.00000145 M AIN C9 H8 O4 CC(=O)Oc1c....
67 2WQ5 Kd = 180 uM MIY C23 H27 N3 O7 CN(C)c1ccc....
68 1MF4 Ki = 10.2 nM VAL ALA PHE ARG SER n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NFL; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 NFL 1 1
2 FLF 0.507692 0.783784
3 6J3 0.402778 0.85
Similar Binding Sites (Proteins are less than 50% similar to leader)
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