Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:201;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
VAL ALA PHE ARG SER B:1;
 Valid;
 none;
 Ki = 10.2 nM
564.688 n/a O=C(N...
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: VAL ALA PHE ARG SER; Similar ligands found: 85
No: Ligand ECFP6 Tc MDL keys Tc
1 VAL ALA PHE ARG SER 1 1
2 PHE TYR ARG TYR GLY PHE VAL ALA ASN PHE 0.6 0.796296
3 ARG ILE PHE SER 0.594059 0.94
4 GLU THR VAL ARG PHE GLN SER ASP 0.571429 0.90566
5 ASP ALA GLU PHE ARG HIS ASP 0.568807 0.862745
6 PHQ ILE ALA ARG SER 0.5625 0.643836
7 GLY ASN CYS PHE SER LYS ARG ARG ALA ALA 0.550847 0.854545
8 ASP ALA GLU PHE ARG HIS ASP SER 0.55 0.716667
9 VAL ALA ARG SER 0.549451 0.918367
10 ALA GLN PHE SER ALA SER ALA SER ARG 0.536364 0.886792
11 ILE LEU ALA LYS PHE LEU HIS ARG LEU 0.51938 0.733333
12 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.517241 0.779661
13 ALA ARG M3L SER 0.515464 0.737705
14 THR PHE GLN ALA PSA LEU ARG GLU 0.5 0.79661
15 ARG PRO GLY ASN PHE LEU GLN ASN ARG PRO 0.5 0.814815
16 ALA THR ARG ASN PHE SER GLY 0.495726 0.854545
17 SER GLU ILE GLU PHE ALA ARG LEU 0.491935 0.888889
18 ALA ILE ARG SER 0.489796 0.88
19 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.488 0.836364
20 PHE TYR ARG ALA LEU MET 0.487805 0.766667
21 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.485507 0.786885
22 VAL ARG MET 0.484211 0.754717
23 GLN THR ALA ARG M3L SER 0.482759 0.692308
24 ASN ALA ARG SER ALA SEP PHE SER GLN GLY 0.482456 0.793103
25 SER SER ILE GLU PHE ALA ARG LEU 0.480315 0.872727
26 SER LEU ARG PHE LEU TYR GLU GLY 0.475806 0.8
27 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.468254 0.779661
28 ALA PHE THR SER 0.463918 0.72549
29 PHE ARG SER LYS GLY GLU GLU LEU PHE THR 0.459459 0.833333
30 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.459259 0.770492
31 PCA PHE ARG HIS ASP SER GLY TYR GLU VAL 0.458647 0.725806
32 VAL LYS VAL VAL ALA LYS LYS TYR ARG ASN 0.457627 0.779661
33 ACE PHE LYS PHE TA2 ALA LEU ARG NH2 0.457364 0.779661
34 LEU ARG ASN GLN SER VAL PHE ASN PHE 0.456693 0.827586
35 GLY ARG PHE ALA ALA ALA ILE ALA LYS 0.455285 0.8
36 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.455224 0.779661
37 ACE GLN THR ALA ARG PRK SER THR 0.453782 0.77193
38 PHE ARG TYR LEU GLY 0.452991 0.793103
39 ALA TYR ARG 0.45098 0.846154
40 ARG SEP PRO VAL PHE SER 0.448529 0.705882
41 SER PHE ALA ASN GLY 0.447619 0.703704
42 GLY ASN PHE LEU GLN SER ARG 0.443548 0.857143
43 ARG ABA PHE ILE PHE ALA ASN ILE 0.443548 0.77193
44 PHQ LEU VAL ARG TYR 0.442623 0.79661
45 ACE GLN THR ALA ARG KCR SER THR 0.439024 0.785714
46 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.437086 0.716418
47 ARG PRO GLY ASN PHE PHE GLN SER ARG PRO 0.43609 0.725806
48 THR ALA ARG M3L SER THR 0.435644 0.737705
49 ARG ABA VAL ILE PHE ALA ASN ILE 0.433071 0.818182
50 GLY ASP GLU VAL LYS VAL PHE ARG 0.430769 0.833333
51 PHE SER ALA PTR VAL SER GLU GLU ASP 0.429752 0.609375
52 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.428571 0.652778
53 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.428571 0.705882
54 ARG GLY PHE ALA LEU M3L SER THR HIS GLY 0.426667 0.648649
55 ALA LYS PHE ARG HIS ASP 0.424 0.704918
56 GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG 0.423358 0.793103
57 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.423077 0.694915
58 LEU SER PRO ASP SER PHE LEU ASN ASP 0.42268 0.72549
59 ACE PHE ALA TYR M3L SER NH2 0.422414 0.617647
60 ASP SER GLY PHE SER PHE GLY SER LYS 0.418367 0.648148
61 VAL MET ALA PRO ARG THR LEU PHE LEU 0.417808 0.661972
62 ALA ALA PHE 0.417582 0.604167
63 PHE GLU ASP LEU ARG LEU LEU SER PHE 0.417323 0.857143
64 INH 0.416667 0.8
65 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.416667 0.836735
66 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.414815 0.754098
67 ARG ARG LEU ILE PHE NH2 0.413793 0.862745
68 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.413462 0.826923
69 ACE ARG ARG B3L MEA NH2 0.412281 0.733333
70 ILE GLY PRO GLY ARG ALA PHE TYR ALA 0.410959 0.642857
71 ARG TYR GLY PHE VAL ALA ASN PHE 0.410448 0.766667
72 ACE ALA ARG THR LYS GLN 0.409091 0.811321
73 PCA PHE ARG HIS ASP SER 0.409091 0.677419
74 SER SER ARG LYS GLU TYR TYR ALA 0.408333 0.775862
75 ARG ARG ALA ALA 0.408163 0.82
76 ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.407895 0.691176
77 GLY ARG GLY ASP SER PRO 0.407407 0.807692
78 ALA ALA LEU THR ARG ALA 0.405405 0.846154
79 ARG HIS LYS ALY LEU MET PHE LYS 0.404255 0.6875
80 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.404255 0.789474
81 LYS ALA ALA ARG M3L SER ALA 0.403361 0.714286
82 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.402878 0.714286
83 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.401786 0.818182
84 ILE GLY PRO GLY ARG ALA PHE TYR VAL 0.4 0.657143
85 ARG PRO GLY ASN PHE LEU GLN SER SER PRO 0.4 0.7
Similar Ligands (3D)
Ligand no: 1; Ligand: VAL ALA PHE ARG SER; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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