Receptor
PDB id Resolution Class Description Source Keywords
1SQZ 1.2 Å EC: 3.1.1.4 DESIGN OF SPECIFIC INHIBITORS OF PHOPHOLIPASE A2: CRYSTAL ST THE COMPLEX FORMED BETWEEN GROUP II PHOPHOLIPASE A2 AND A DP EPTIDE DEHYDRO-ILE-ALA-ARG-SER AT 1.2A RESOLUTION DABOIA RUSSELLII RUSSELLII PHOSPHOLIPASE A2 DEHYDRO-IARS TOXIN HYDROLASE-HYDROLASE ICOMPLEX
Ref.: DESIGN OF SPECIFIC INHIBITORS OF PHOPHOLIPASE A2: C STRUCTURE OF THE COMPLEX FORMED BETWEEN GROUPII PHO A2 AND A DESIGNED PEPTIDE DEHYDRO-ILE-ALA-ARG-SER A RESOLUTION TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PHQ ILE ALA ARG SER B:1;
Valid;
none;
submit data
564.664 n/a O=C(N...
SO4 A:301;
A:302;
A:303;
Invalid;
Invalid;
Invalid;
none;
none;
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: PHQ ILE ALA ARG SER; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 PHQ ILE ALA ARG SER 1 1
2 VAL ALA PHE ARG SER 0.5625 0.643836
3 ARG ILE PHE SER 0.45 0.680556
4 ALA ILE ARG SER 0.445455 0.638889
5 ACE GLN THR ALA ARG PRK SER THR 0.430769 0.602564
6 ASP ALA GLU PHE ARG HIS ASP 0.426357 0.630137
7 ASP ALA GLU PHE ARG HIS ASP SER 0.421429 0.607595
8 PHQ LEU VAL ARG TYR 0.421053 0.666667
9 ILE LEU ALA LYS PHE LEU HIS ARG LEU 0.412162 0.6
10 SER GLU ILE GLU PHE ALA ARG LEU 0.404255 0.68
11 ALA ARG M3L SER 0.403509 0.604938
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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