Receptor
PDB id Resolution Class Description Source Keywords
1TDV 1.7 Å EC: 3.1.1.4 NON-SPECIFIC BINDING TO PHOSPHOLIPASE A2:CRYSTAL STRUCTURE OF THE COMPLEX OF PLA2 WITH A DESIGNED PEPTIDE TYR-TRP-ALA-A LA-ALA-ALA AT 1.7A RESOLUTION DABOIA RUSSELLII PULCHELLA NON-SPECIFIC YWAAAA COMPLEX PHOSPHOLIPASE A2 HYDROLASE
Ref.: NON-SPECIFIC BINDING TO PHOSPHOLIPASE A2:CRYSTAL STRUCTURE OF THE COMPLEX OF PLA2 WITH A DESIGNED PEPTIDE TYR-TRP-ALA-ALA-ALA-ALA AT 1.7A RESOLUTION TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:1001;
A:1002;
A:1003;
A:1004;
A:1005;
A:1006;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
TYR TRP ALA ALA ALA ALA B:1;
Valid;
none;
submit data
636.73 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JQ9 1.8 Å EC: 3.1.1.4 CRYSTAL STRUCTURE OF A COMPLEX FORMED BETWEEN PHOSPHOLIPASE DABOIA RUSSELLI PULCHELLA AND A DESIGNED PENTAPEPTIDE PHE-LT YR-LYS AT 1.8 RESOLUTION DABOIA RUSSELLII PULCHELLA PHOSPHOLIPASE A2 DABOIA RUSSELLI PULCHELLA NEUROTOXIC DESPEPTIDE HYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURE OF A COMPLEX FORMED BETWEEN A SNA PHOSPHOLIPASE A2 AND A POTENT PEPTIDE INHIBITOR PHE-LEU-SER-TYR-LYS AT 1.8 A RESOLUTION J.BIOL.CHEM. V. 277 41079 2002
Members (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 2QVD Kd = 0.000000064 M BER C20 H18 N O4 COc1ccc2cc....
2 1ZWP - NIM C13 H12 N2 O5 S CS(=O)(=O)....
3 1OXL - IDA C15 H18 N2 O3 CCCc1cc2cc....
4 1TG4 - PHE LEU ALA TYR LYS n/a n/a
5 1SKG - VAL ALA PHE ARG SER n/a n/a
6 1JQ9 Kd = 3.57 nM PHE LEU SER TYR LYS n/a n/a
7 2ARM Kd = 0.000000064 M OIN C17 H23 N O3 CN1[C@H]2C....
8 1FV0 Ki = 1.18 uM 9AR C17 H11 N O8 COc1c(ccc2....
9 1Q7A Kd = 0.000000064 M OPB C19 H20 N2 O3 CCCC[C@H]1....
10 1TG1 - PHQ LEU VAL ARG TYR n/a n/a
11 1ZYX - LCF C23 H22 Cl N O2 CC1(Cc2c(c....
12 1TJK - PHE LEU SER THR LYS n/a n/a
13 1KPM Ki = 1.59 uM VIT C29 H50 O2 Cc1c(c2c(c....
14 1TP2 - TDA C13 H26 O2 CCCCCCCCCC....
15 1TDV - TYR TRP ALA ALA ALA ALA n/a n/a
16 1TJ9 - VAL ALA ARG SER n/a n/a
17 1JQ8 Ki = 1.01 uM LEU ALA ILE TYR SER n/a n/a
18 1SQZ - PHQ ILE ALA ARG SER n/a n/a
19 1TGM - AIN C9 H8 O4 CC(=O)Oc1c....
20 1ZR8 - AJM C18 H22 N2 O2 C[N@]1c2cc....
21 1TH6 - OIN C17 H23 N O3 CN1[C@H]2C....
22 1Y38 - G3P C3 H9 O6 P C([C@H](CO....
23 3H1X Kd = 0.000000064 M IMN C19 H16 Cl N O4 Cc1c(c2cc(....
24 1SXK - BHA C7 H7 N O3 c1cc(c(cc1....
25 1TK4 - ALA ILE ARG SER n/a n/a
26 1SV3 - ANN C8 H8 O3 COc1ccc(cc....
70% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 2QVD Kd = 0.000000064 M BER C20 H18 N O4 COc1ccc2cc....
2 1ZWP - NIM C13 H12 N2 O5 S CS(=O)(=O)....
3 1OXL - IDA C15 H18 N2 O3 CCCc1cc2cc....
4 1TG4 - PHE LEU ALA TYR LYS n/a n/a
5 1SKG - VAL ALA PHE ARG SER n/a n/a
6 1JQ9 Kd = 3.57 nM PHE LEU SER TYR LYS n/a n/a
7 2ARM Kd = 0.000000064 M OIN C17 H23 N O3 CN1[C@H]2C....
8 1FV0 Ki = 1.18 uM 9AR C17 H11 N O8 COc1c(ccc2....
9 1Q7A Kd = 0.000000064 M OPB C19 H20 N2 O3 CCCC[C@H]1....
10 1TG1 - PHQ LEU VAL ARG TYR n/a n/a
11 1ZYX - LCF C23 H22 Cl N O2 CC1(Cc2c(c....
12 1TJK - PHE LEU SER THR LYS n/a n/a
13 1KPM Ki = 1.59 uM VIT C29 H50 O2 Cc1c(c2c(c....
14 1TP2 - TDA C13 H26 O2 CCCCCCCCCC....
15 1TDV - TYR TRP ALA ALA ALA ALA n/a n/a
16 1TJ9 - VAL ALA ARG SER n/a n/a
17 1JQ8 Ki = 1.01 uM LEU ALA ILE TYR SER n/a n/a
18 1SQZ - PHQ ILE ALA ARG SER n/a n/a
19 1TGM - AIN C9 H8 O4 CC(=O)Oc1c....
20 1ZR8 - AJM C18 H22 N2 O2 C[N@]1c2cc....
21 1TH6 - OIN C17 H23 N O3 CN1[C@H]2C....
22 1Y38 - G3P C3 H9 O6 P C([C@H](CO....
23 3H1X Kd = 0.000000064 M IMN C19 H16 Cl N O4 Cc1c(c2cc(....
24 1SXK - BHA C7 H7 N O3 c1cc(c(cc1....
25 1TK4 - ALA ILE ARG SER n/a n/a
26 1SV3 - ANN C8 H8 O3 COc1ccc(cc....
27 2QHD - DAO C12 H24 O2 CCCCCCCCCC....
28 3BJW - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
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: TYR TRP ALA ALA ALA ALA; Similar ligands found: 55
No: Ligand ECFP6 Tc MDL keys Tc
1 TYR TRP ALA ALA ALA ALA 1 1
2 ALA ALA TRP LEU PHE GLU ALA 0.529412 0.823529
3 ALA TRP LEU PHE GLU ALA 0.504274 0.823529
4 TYR LEU PHE VAL GLN ARG ASP SER LYS GLU 0.494505 0.770833
5 TRP LEU PHE VAL GLN ARG ASP SER LYS GLU 0.485714 0.854167
6 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.482143 0.958333
7 ARG ARG ARG ARG TRP ARG GLU ARG GLN 0.471074 0.655738
8 SER ARG TYR TRP ALA ILE ARG THR ARG 0.464789 0.69697
9 R59 0.463158 0.692308
10 R38 0.463158 0.692308
11 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.462687 0.785714
12 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.461538 0.754098
13 GLU LEU ASP HOX TRP ALA SER 0.461538 0.728814
14 GLU LEU GLU LYS TRP ALA SER 0.456693 0.711864
15 ASP TRP ASN 0.456311 0.75
16 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.455172 0.676471
17 GLU LEU ASP ORN TRP ALA SER 0.449612 0.711864
18 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.44697 0.807018
19 GLU LEU ASP LYS TRP ALA SER 0.446154 0.7
20 TYR GLU TRP 0.445455 0.897959
21 PRO ALA TRP LEU PHE GLU ALA 0.444444 0.724138
22 SER SER VAL VAL GLY VAL TRP TYR LEU 0.443609 0.793103
23 LYS TRP LYS 0.443396 0.722222
24 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.439189 0.766667
25 MET TYR TRP TYR PRO TYR 0.437037 0.692308
26 ALA PRO ALA TRP LEU PHE GLU ALA 0.43662 0.65625
27 GLU LEU ASP HIS TRP ALA SER 0.43609 0.7
28 TRP GLU GLU LEU 0.435185 0.788462
29 GLU ASN ASP LYS TRP ALA SER 0.435115 0.683333
30 ALA LEU ASP LYS TRP ALA SER 0.433071 0.7
31 GLU LEU ASP LYS TRP ALA ASN 0.431818 0.683333
32 GLU GLN ASP LYS TRP ALA SER 0.431818 0.694915
33 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.430657 0.688525
34 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.428571 0.766667
35 0ZN 0.427273 0.784314
36 ASP TRP GLU ILE VAL 0.425 0.773585
37 ARG LEU TRP SER 0.425 0.677419
38 SER SER VAL ILE GLY VAL TRP TYR LEU 0.42446 0.779661
39 GLU LEU ASP LYS TRP ALA GLY 0.423077 0.706897
40 TYR SER ALA 0.421053 0.679245
41 THR SER THR THR SER VAL ALA SER SER TRP 0.418033 0.781818
42 MET ASP TRP ASN MET HIS ALA ALA 0.416058 0.66129
43 GLU ALA ASP LYS TRP GLN SER 0.413534 0.694915
44 VAL GLY LEU TRP LYS SER 0.413223 0.689655
45 ACE GLU TRP TRP TRP 0.411215 0.784314
46 SER TRP PHE PRO 0.409836 0.630769
47 GLU ASP ASN ASP TRP ASN 0.409524 0.75
48 GLY LEU MET TRP LEU SER TYR PHE VAL 0.407143 0.730159
49 X95 0.40708 0.722222
50 LSW 0.40708 0.722222
51 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.404255 0.8
52 FME ASP VAL GLU ALA TRP LEU 0.402878 0.689655
53 GM6 0.401869 0.661017
54 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.401639 0.763636
55 ASN ASP TRP LEU LEU PRO SER TYR 0.401316 0.657143
Similar Ligands (3D)
Ligand no: 1; Ligand: TYR TRP ALA ALA ALA ALA; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JQ9; Ligand: PHE LEU SER TYR LYS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1jq9.bio4) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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