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 17 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 = 0.000000064 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 (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 1U4J - MAN C6 H12 O6 C([C@@H]1[....
2 2B04 - CHO C26 H43 N O5 C[C@H](CCC....
3 2B00 - GCH C26 H43 N O6 C[C@H](CCC....
4 5P2P - DHG C20 H42 N O6 P CCCCCCCCCC....
5 3O4M - CAQ C6 H6 O2 c1ccc(c(c1....
6 2B03 - TUD C26 H45 N O6 S C[C@H](CCC....
7 1L8S - LPE C26 H57 N O6 P CCCCCCCCCC....
8 1FXF - MJI C22 H44 F3 O6 P CCCCCCCCCC....
9 1FX9 - MJI C22 H44 F3 O6 P CCCCCCCCCC....
10 3QLM Ki = 0.0000158 M PLM C16 H32 O2 CCCCCCCCCC....
11 1POB - GEL C20 H45 N O8 P2 CCCCCCCCOC....
12 1TD7 Kd = 43 uM NFL C13 H9 F3 N2 O2 c1cc(cc(c1....
13 1OXR Kd = 0.000000064 M AIN C9 H8 O4 CC(=O)Oc1c....
14 2WQ5 Kd = 180 uM MIY C23 H27 N3 O7 CN(C)c1ccc....
15 1MF4 Ki = 10.2 nM VAL ALA PHE ARG SER n/a n/a
50% Homology Family (86)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1U4J - MAN C6 H12 O6 C([C@@H]1[....
2 4YU7 - DHC C9 H8 O4 c1cc(c(cc1....
3 3MLM - MYR C14 H28 O2 CCCCCCCCCC....
4 3CXI - VIT C29 H50 O2 Cc1c(c2c(c....
5 1XXS - STE C18 H36 O2 CCCCCCCCCC....
6 6PWH - VRD C21 H20 N2 O5 CCc1c(c2c(....
7 3CYL - VIT C29 H50 O2 Cc1c(c2c(c....
8 6MQF - AIN C9 H8 O4 CC(=O)Oc1c....
9 6B81 - OCA C8 H16 O2 CCCCCCCC(=....
10 6DIK - GKP C22 H18 O12 c1c(cc(c(c....
11 6B80 - MYR C14 H28 O2 CCCCCCCCCC....
12 5VFJ Kd = 20 uM DHC C9 H8 O4 c1cc(c(cc1....
13 6B83 - 6NA C6 H12 O2 CCCCCC(=O)....
14 4YV5 Kd = 0.6 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
15 4YZ7 - 9AR C17 H11 N O8 COc1c(ccc2....
16 3QNL - ROA C18 H16 O8 c1cc(c(cc1....
17 1Y4L - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
18 1FDK - GLE C16 H32 F3 O6 P CCCCCCCCCC....
19 1MKV - GEL C20 H45 N O8 P2 CCCCCCCCOC....
20 2B96 - ANN C8 H8 O3 COc1ccc(cc....
21 5OW8 ic50 = 6.9 uM AYN C16 H11 F3 N2 O c1ccc2c(c1....
22 4UY1 ic50 = 20 uM TJM C10 H11 N3 O S Cc1cc(c(s1....
23 5OWC ic50 = 0.026 uM AYZ C19 H15 F3 N2 O4 c1cc(cc(c1....
24 5G3M ic50 = 2.2 uM 9JH C14 H13 N O c1ccc(cc1)....
25 2AZY - CHD C24 H40 O5 C[C@H](CCC....
26 1HN4 Kd = 0.15 mM MJI C22 H44 F3 O6 P CCCCCCCCCC....
27 2B01 - TUD C26 H45 N O6 S C[C@H](CCC....
28 1Y6O - MJI C22 H44 F3 O6 P CCCCCCCCCC....
29 2AZZ - TCH C26 H45 N O7 S C[C@H](CCC....
30 2B04 - CHO C26 H43 N O5 C[C@H](CCC....
31 2B00 - GCH C26 H43 N O6 C[C@H](CCC....
32 5P2P - DHG C20 H42 N O6 P CCCCCCCCCC....
33 3O4M - CAQ C6 H6 O2 c1ccc(c(c1....
34 2B03 - TUD C26 H45 N O6 S C[C@H](CCC....
35 1L8S - LPE C26 H57 N O6 P CCCCCCCCCC....
36 1FXF - MJI C22 H44 F3 O6 P CCCCCCCCCC....
37 1FX9 - MJI C22 H44 F3 O6 P CCCCCCCCCC....
38 3QLM Ki = 0.0000158 M PLM C16 H32 O2 CCCCCCCCCC....
39 1POE - GEL C20 H45 N O8 P2 CCCCCCCCOC....
40 1DB4 - 8IN C21 H25 N2 O5 P Cc1c(c2cc(....
41 1KQU - BR4 C25 H33 N O3 c1ccc(cc1)....
42 5G3N ic50 = 0.012 uM X28 C23 H21 N O3 c1ccc(cc1)....
43 1KVO ic50 = 0.013 uM OAP C31 H37 N O3 S c1ccc(cc1)....
44 1J1A ic50 = 0.029 uM BHP C31 H37 N O4 c1ccc(cc1)....
45 6CE2 Kd = 0.5 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
46 2QVD Kd = 0.000000064 M BER C20 H18 N O4 COc1ccc2cc....
47 1ZWP - NIM C13 H12 N2 O5 S CS(=O)(=O)....
48 1OXL - IDA C15 H18 N2 O3 CCCc1cc2cc....
49 1TG4 - PHE LEU ALA TYR LYS n/a n/a
50 1SKG - VAL ALA PHE ARG SER n/a n/a
51 1JQ9 Kd = 3.57 nM PHE LEU SER TYR LYS n/a n/a
52 2ARM Kd = 0.000000064 M OIN C17 H23 N O3 CN1[C@H]2C....
53 1FV0 Ki = 1.18 uM 9AR C17 H11 N O8 COc1c(ccc2....
54 1Q7A Kd = 0.000000064 M OPB C19 H20 N2 O3 CCCC[C@H]1....
55 1TG1 - PHQ LEU VAL ARG TYR n/a n/a
56 1ZYX - LCF C23 H22 Cl N O2 CC1(Cc2c(c....
57 1TJK - PHE LEU SER THR LYS n/a n/a
58 1KPM Ki = 1.59 uM VIT C29 H50 O2 Cc1c(c2c(c....
59 1TP2 - TDA C13 H26 O2 CCCCCCCCCC....
60 1TDV - TYR TRP ALA ALA ALA ALA n/a n/a
61 1TJ9 - VAL ALA ARG SER n/a n/a
62 1JQ8 Ki = 1.01 uM LEU ALA ILE TYR SER n/a n/a
63 1SQZ - PHQ ILE ALA ARG SER n/a n/a
64 1TGM - AIN C9 H8 O4 CC(=O)Oc1c....
65 1ZR8 - AJM C18 H22 N2 O2 C[N@]1c2cc....
66 1TH6 - OIN C17 H23 N O3 CN1[C@H]2C....
67 1Y38 - G3P C3 H9 O6 P C([C@H](CO....
68 3H1X Kd = 0.000000064 M IMN C19 H16 Cl N O4 Cc1c(c2cc(....
69 1SXK - BHA C7 H7 N O3 c1cc(c(cc1....
70 1TK4 - ALA ILE ARG SER n/a n/a
71 1SV3 - ANN C8 H8 O3 COc1ccc(cc....
72 5WZW ic50 = 1.23 uM U8D C22 H27 N2 O5 P CCc1c(c2cc....
73 5WZU ic50 = 0.1 uM 7W3 C21 H17 F3 N2 O5 Cc1c(c2c(n....
74 5WZT ic50 = 0.22 uM 7W6 C20 H17 Br N2 O5 Cc1c(c2c(n....
75 5WZS ic50 = 0.28 uM 7W9 C24 H20 N2 O5 Cc1c(c2c(n....
76 5Y5E - 7W3 C21 H17 F3 N2 O5 Cc1c(c2c(n....
77 5WZV ic50 = 0.21 uM 7W0 C26 H22 N2 O5 Cc1c(c2c(n....
78 6G5J ic50 = 0.2 uM EM8 C20 H17 F3 N2 O4 C[C@H](CC(....
79 2QHD - DAO C12 H24 O2 CCCCCCCCCC....
80 3BJW - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
81 1S8G - DAO C12 H24 O2 CCCCCCCCCC....
82 1POB - GEL C20 H45 N O8 P2 CCCCCCCCOC....
83 1TD7 Kd = 43 uM NFL C13 H9 F3 N2 O2 c1cc(cc(c1....
84 1OXR Kd = 0.000000064 M AIN C9 H8 O4 CC(=O)Oc1c....
85 2WQ5 Kd = 180 uM MIY C23 H27 N3 O7 CN(C)c1ccc....
86 1MF4 Ki = 10.2 nM VAL ALA PHE ARG SER n/a n/a
Polypharmacology
Similar Ligands (2D)
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 Ligands (3D)
Ligand no: 1; Ligand: NFL; Similar ligands found: 70
No: Ligand Similarity coefficient
1 U98 0.9551
2 9RM 0.9355
3 581 0.9247
4 U12 0.9224
5 53X 0.9196
6 0FS 0.9152
7 MHB 0.9144
8 MTB 0.9111
9 U14 0.9103
10 T21 0.9067
11 6EN 0.9031
12 GAA 0.9007
13 VM7 0.8976
14 67B 0.8958
15 A45 0.8938
16 X2M 0.8921
17 801 0.8898
18 AV4 0.8894
19 JWS 0.8883
20 1XS 0.8870
21 6FX 0.8864
22 EFX 0.8863
23 MT6 0.8858
24 88X 0.8857
25 GLA BEZ 0.8851
26 QKU 0.8848
27 0HV 0.8841
28 B06 0.8836
29 NAB 0.8831
30 LI4 0.8826
31 XEV 0.8805
32 CMG 0.8793
33 38E 0.8793
34 7ZO 0.8790
35 QNI 0.8786
36 IXM 0.8775
37 ISX 0.8772
38 KCH 0.8770
39 XYP AHR 0.8769
40 CZ0 0.8767
41 6F3 0.8763
42 MRE 0.8763
43 H6D 0.8758
44 5ER 0.8745
45 1V8 0.8733
46 7W7 0.8729
47 DT7 0.8725
48 BZC 0.8723
49 AV7 0.8712
50 MHD GAL 0.8712
51 BGC GAL 0.8712
52 M3F 0.8712
53 NIR 0.8702
54 G30 0.8701
55 E2N 0.8694
56 5P7 0.8689
57 2QU 0.8679
58 QC1 0.8675
59 GHA 0.8674
60 5E1 0.8663
61 SNP 0.8653
62 BGC BGC 0.8640
63 Q9T 0.8637
64 9MR 0.8625
65 18E 0.8618
66 1BD 0.8610
67 9CE 0.8606
68 041 0.8601
69 5BX 0.8592
70 5C1 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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