Receptor
PDB id Resolution Class Description Source Keywords
1JQ8 2 Å EC: 3.1.1.4 DESIGN OF SPECIFIC INHIBITORS OF PHOSPHOLIPASE A2: CRYSTAL S OF A COMPLEX FORMED BETWEEN PHOSPHOLIPASE A2 FROM DABOIA RUP ULCHELLA AND A DESIGNED PENTAPEPTIDE LEU-ALA-ILE-TYR-SER ARE SOLUTION DABOIA RUSSELLII PULCHELLA NEUROTOXIC DESIGNED PEPTIDE HYDROLASE HYDROLASE-HYDROLASEINHIBITOR COMPLEX
Ref.: DESIGN OF SPECIFIC PEPTIDE INHIBITORS OF PHOSPHOLIP STRUCTURE OF A COMPLEX FORMED BETWEEN RUSSELL'S VIP PHOSPHOLIPASE A2 AND A DESIGNED PEPTIDE LEU-ALA-ILE (LAIYS). ACTA CRYSTALLOGR.,SECT.D V. 58 1813 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY A:301;
B:302;
B:303;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
60.052 C2 H4 O2 CC(=O...
LEU ALA ILE TYR SER P:1;
Valid;
none;
Ki = 1.01 uM
565.668 n/a O=C([...
SO4 A:401;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
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 16 families.
1 2QVD Kd = 0.00000145 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 Ki = 7.4 nM OIN C17 H23 N O3 CN1[C@H]2C....
8 1FV0 Kd = 1.18 uM 9AR C17 H11 N O8 COc1c(ccc2....
9 1Q7A Kd = 0.064 uM 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 = 0.00000145 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 12 families.
1 2QVD Kd = 0.00000145 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 Ki = 7.4 nM OIN C17 H23 N O3 CN1[C@H]2C....
8 1FV0 Kd = 1.18 uM 9AR C17 H11 N O8 COc1c(ccc2....
9 1Q7A Kd = 0.064 uM 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 = 0.00000145 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 (84)
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 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 3CYL - VIT C29 H50 O2 Cc1c(c2c(c....
7 6B81 - OCA C8 H16 O2 CCCCCCCC(=....
8 6DIK - GKP C22 H18 O12 c1c(cc(c(c....
9 6B80 - MYR C14 H28 O2 CCCCCCCCCC....
10 5VFJ Kd = 20 uM DHC C9 H8 O4 c1cc(c(cc1....
11 6B83 - 6NA C6 H12 O2 CCCCCC(=O)....
12 4YV5 Kd = 6.2 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
13 4YZ7 - 9AR C17 H11 N O8 COc1c(ccc2....
14 3QNL - ROA C18 H16 O8 c1cc(c(cc1....
15 1Y4L - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
16 1FDK - GLE C16 H32 F3 O6 P CCCCCCCCCC....
17 1MKV - GEL C20 H45 N O8 P2 CCCCCCCCOC....
18 2B96 - ANN C8 H8 O3 COc1ccc(cc....
19 5OW8 ic50 = 6.9 uM AYN C16 H11 F3 N2 O c1ccc2c(c1....
20 4UY1 ic50 = 20 uM TJM C10 H11 N3 O S Cc1cc(c(s1....
21 5OWC ic50 = 0.026 uM AYZ C19 H15 F3 N2 O4 c1cc(cc(c1....
22 5G3M ic50 = 24 uM 9JH C14 H13 N O c1ccc(cc1)....
23 2AZY - CHD C24 H40 O5 C[C@H](CCC....
24 1HN4 Kd = 0.15 mM MJI C22 H44 F3 O6 P CCCCCCCCCC....
25 2B01 - TUD C26 H45 N O6 S C[C@H](CCC....
26 1Y6O - MJI C22 H44 F3 O6 P CCCCCCCCCC....
27 2AZZ - TCH C26 H45 N O7 S C[C@H](CCC....
28 2B04 - CHO C26 H43 N O5 C[C@H](CCC....
29 2B00 - GCH C26 H43 N O6 C[C@H](CCC....
30 5P2P - DHG C20 H42 N O6 P CCCCCCCCCC....
31 3O4M - CAQ C6 H6 O2 c1ccc(c(c1....
32 2B03 - TUD C26 H45 N O6 S C[C@H](CCC....
33 1L8S - LPE C26 H57 N O6 P CCCCCCCCCC....
34 1FXF - MJI C22 H44 F3 O6 P CCCCCCCCCC....
35 1FX9 - MJI C22 H44 F3 O6 P CCCCCCCCCC....
36 3QLM Ki = 15.8 uM PLM C16 H32 O2 CCCCCCCCCC....
37 1POE - GEL C20 H45 N O8 P2 CCCCCCCCOC....
38 1DB4 - 8IN C21 H25 N2 O5 P Cc1c(c2cc(....
39 1KQU - BR4 C25 H33 N O3 c1ccc(cc1)....
40 5G3N ic50 = 0.012 uM X28 C23 H21 N O3 c1ccc(cc1)....
41 1KVO ic50 = 0.013 uM OAP C31 H37 N O3 S c1ccc(cc1)....
42 1J1A ic50 = 0.029 uM BHP C31 H37 N O4 c1ccc(cc1)....
43 6CE2 Kd = 0.5 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
44 2QVD Kd = 0.00000145 M BER C20 H18 N O4 COc1ccc2cc....
45 1ZWP - NIM C13 H12 N2 O5 S CS(=O)(=O)....
46 1OXL - IDA C15 H18 N2 O3 CCCc1cc2cc....
47 1TG4 - PHE LEU ALA TYR LYS n/a n/a
48 1SKG - VAL ALA PHE ARG SER n/a n/a
49 1JQ9 Kd = 3.57 nM PHE LEU SER TYR LYS n/a n/a
50 2ARM Ki = 7.4 nM OIN C17 H23 N O3 CN1[C@H]2C....
51 1FV0 Kd = 1.18 uM 9AR C17 H11 N O8 COc1c(ccc2....
52 1Q7A Kd = 0.064 uM OPB C19 H20 N2 O3 CCCC[C@H]1....
53 1TG1 - PHQ LEU VAL ARG TYR n/a n/a
54 1ZYX - LCF C23 H22 Cl N O2 CC1(Cc2c(c....
55 1TJK - PHE LEU SER THR LYS n/a n/a
56 1KPM Ki = 1.59 uM VIT C29 H50 O2 Cc1c(c2c(c....
57 1TP2 - TDA C13 H26 O2 CCCCCCCCCC....
58 1TDV - TYR TRP ALA ALA ALA ALA n/a n/a
59 1TJ9 - VAL ALA ARG SER n/a n/a
60 1JQ8 Ki = 1.01 uM LEU ALA ILE TYR SER n/a n/a
61 1SQZ - PHQ ILE ALA ARG SER n/a n/a
62 1TGM - AIN C9 H8 O4 CC(=O)Oc1c....
63 1ZR8 - AJM C18 H22 N2 O2 C[N@]1c2cc....
64 1TH6 - OIN C17 H23 N O3 CN1[C@H]2C....
65 1Y38 - G3P C3 H9 O6 P C([C@H](CO....
66 3H1X Kd = 0.00000145 M IMN C19 H16 Cl N O4 Cc1c(c2cc(....
67 1SXK - BHA C7 H7 N O3 c1cc(c(cc1....
68 1TK4 - ALA ILE ARG SER n/a n/a
69 1SV3 - ANN C8 H8 O3 COc1ccc(cc....
70 5WZW ic50 = 1.23 uM U8D C22 H27 N2 O5 P CCc1c(c2cc....
71 5WZU ic50 = 0.1 uM 7W3 C21 H17 F3 N2 O5 Cc1c(c2c(n....
72 5WZT ic50 = 0.22 uM 7W6 C20 H17 Br N2 O5 Cc1c(c2c(n....
73 5WZS ic50 = 0.28 uM 7W9 C24 H20 N2 O5 Cc1c(c2c(n....
74 5Y5E - 7W3 C21 H17 F3 N2 O5 Cc1c(c2c(n....
75 5WZV ic50 = 0.21 uM 7W0 C26 H22 N2 O5 Cc1c(c2c(n....
76 6G5J ic50 = 15 nM EM8 C20 H17 F3 N2 O4 C[C@H](CC(....
77 2QHD - DAO C12 H24 O2 CCCCCCCCCC....
78 3BJW - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
79 1S8G - DAO C12 H24 O2 CCCCCCCCCC....
80 1POB - GEL C20 H45 N O8 P2 CCCCCCCCOC....
81 1TD7 Kd = 43 uM NFL C13 H9 F3 N2 O2 c1cc(cc(c1....
82 1OXR Kd = 0.00000145 M AIN C9 H8 O4 CC(=O)Oc1c....
83 2WQ5 Kd = 180 uM MIY C23 H27 N3 O7 CN(C)c1ccc....
84 1MF4 Ki = 10.2 nM VAL ALA PHE ARG SER n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LEU ALA ILE TYR SER; Similar ligands found: 99
No: Ligand ECFP6 Tc MDL keys Tc
1 LEU ALA ILE TYR SER 1 1
2 PRO ALA ILE LEU TYR ALA LEU LEU SER SER 0.585586 0.793103
3 SER LEU TYR ASN THR ILE ALA THR LEU 0.577982 0.901961
4 ACE ILE TYR GLU SER LEU 0.56 0.9
5 SER LEU TYR LEU THR VAL ALA THR LEU 0.552381 0.897959
6 GLY ALA ASP ILE PHE TYR LEU ASP GLY ALA 0.550459 0.843137
7 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.54902 0.82
8 SER LEU TYR ASN THR VAL ALA THR LEU 0.526786 0.862745
9 SER LEU TYR ASN VAL VAL ALA THR LEU 0.522124 0.862745
10 ASP ALA ASP GLU TYR LEU 0.509615 0.82
11 ALA LEU TYR ASN THR ALA ALA ALA LEU 0.509434 0.803922
12 TYR ASP GLN ILE LEU 0.490385 0.857143
13 ASP GLU LEU GLU ILE LYS ALA TYR 0.487395 0.830189
14 GLY ASN TYR SER PHE TYR ALA LEU 0.481818 0.8
15 SER GLN TYR TYR TYR ASN SER LEU 0.476636 0.833333
16 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.469697 0.671875
17 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.468254 0.785714
18 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.465649 0.737705
19 GLU LEU ASP LYS TYR ALA SER 0.465517 0.849057
20 PHE LEU ALA TYR LYS 0.463636 0.826923
21 K26 0.463158 0.644068
22 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.461538 0.661765
23 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.456693 0.745763
24 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.455285 0.814815
25 LEU GLY TYR GLY PHE VAL ASN TYR ILE 0.454545 0.814815
26 SER ARG TYR TRP ALA ILE ARG THR ARG 0.453237 0.671642
27 LYS ALA VAL TYR ASN LEU ALA THR MET 0.453125 0.745763
28 SER SER ILE GLU PHE ALA ARG LEU 0.452381 0.711864
29 SER GLU ILE GLU PHE ALA ARG LEU 0.451613 0.724138
30 MET ASN TYR ASP ILE 0.451613 0.833333
31 PHE LEU SER TYR LYS 0.45045 0.833333
32 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.448 0.792453
33 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.446809 0.676923
34 LEU ALA SER LEU GLU SER GLN SER 0.445545 0.730769
35 ALA ILE ALA TYR PHE ILE PRO ASP GLN ALA 0.445378 0.650794
36 SER GLU LEU GLU ILE LYS ARG TYR 0.444444 0.766667
37 SER SER VAL ILE GLY VAL TRP TYR LEU 0.443609 0.779661
38 ALA THR ALA ALA ALA THR GLU ALA TYR 0.443396 0.784314
39 THR ASN GLU TYR TYR VAL 0.441176 0.754717
40 GLU LEU LYS ARG LYS MET ILE TYR MET 0.439394 0.709677
41 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.439024 0.754098
42 GLU VAL TYR GLU SER 0.438095 0.916667
43 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.4375 0.833333
44 SER LEU PHE ASN THR VAL ALA THR LEU 0.436975 0.803922
45 ILE ILE SER ALA VAL VAL GLY ILE LEU 0.435185 0.78
46 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.434426 0.796296
47 ALA VAL TYR ASN PHE ALA THR MET 0.434426 0.724138
48 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.432624 0.666667
49 LYS ALA LEU TYR ASN PHE ALA THR MET 0.431818 0.721311
50 ASP ILE ALA TYR TYR THR SER GLU PRO 0.428571 0.671642
51 LYS ALA VAL TYR ASN PHE ALA THR MET 0.427481 0.721311
52 ASP ARG VAL TYR 0.425743 0.857143
53 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.425373 0.642857
54 TYR TYR SER ILE ILE PRO HIS SER ILE 0.425373 0.642857
55 LEU GLU LYS ALA ARG GLY SER THR TYR 0.42446 0.725806
56 HIS SER ILE THR TYR LEU LEU PRO VAL 0.422535 0.666667
57 SER LEU PHE ASN THR VAL ALA THR LEU TYR 0.421875 0.811321
58 VAL ASN ASP ILE PHE GLU ALA ILE 0.421488 0.730769
59 TYS ILE TYS THR GLN 0.419643 0.608696
60 GLN SER TYR TPO VAL 0.419643 0.745763
61 SER ILE ILE ASN PHE GLU LYS LEU 0.419355 0.763636
62 FME TYR PHE ILE ASN ILE LEU THR LEU 0.418605 0.758621
63 LYS LYS SER LYS THR LYS CYS VAL ILE PHE 0.418182 0.84
64 TYR SER THR CYS TYR PHE ILE MET 0.418033 0.785714
65 ALA VAL ALA PHE TYR ILE PRO ASP GLN ALA 0.418033 0.666667
66 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.41791 0.677966
67 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.41791 0.716667
68 GLU ASN LEU TYR PHE GLN 0.417391 0.759259
69 SER ASP TYR GLN ARG LEU 0.417391 0.754386
70 SER LEU PHE ASN THR ILE ALA VAL LEU 0.417323 0.823529
71 ALA ARG THR GLU LEU TYR ARG SER LEU 0.417323 0.75
72 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.417323 0.826923
73 LYS TYR LYS 0.416667 0.764706
74 ARG ABA GLN ILE PHE ALA ASN ILE 0.414634 0.716981
75 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.413793 0.676471
76 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.413223 0.833333
77 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.413223 0.716667
78 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.413223 0.792453
79 TYR TYR SER ILE ALA PRO HIS SER ILE 0.413043 0.619718
80 TYR GLY GLY PHE LEU 0.412844 0.826923
81 PHE TYR ARG ALA LEU MET 0.412698 0.704918
82 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.412214 0.775862
83 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.411765 0.703125
84 GLU LEU ASN ARG LYS MET ILE TYR MET 0.411348 0.676923
85 ASP ILE ASN TYR TYR THR SER GLU PRO 0.410448 0.661765
86 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.409449 0.849057
87 THR GLU ASP ASN ASP ASP ASP LEU TYR GLY 0.409091 0.804348
88 TYR GLN SER LYS LEU 0.409091 0.849057
89 LEU ALA GLY ILE GLY ILE LEU THR VAL 0.409091 0.764706
90 SER SER VAL VAL GLY VAL TRP TYR LEU 0.409091 0.762712
91 VAL TYR 0.406977 0.804348
92 THR ASN GLU PHE TYR PHE 0.40566 0.698113
93 ILE LEU SER ALA LEU VAL GLY ILE LEU 0.405405 0.78
94 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.404255 0.707692
95 MET LEU ILE TYR SER MET TRP GLY LYS 0.403974 0.686567
96 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.401408 0.626866
97 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.401361 0.692308
98 THR TYR PHE ALA VAL LEU MET VAL SER 0.4 0.8
99 ASP ASP LEU TYR GLY 0.4 0.843137
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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