Receptor
PDB id Resolution Class Description Source Keywords
1TK4 1.1 Å EC: 3.1.1.4 CRYSTAL STRUCTURE OF RUSSELLS VIPER PHOSPHOLIPASE A2 IN COMPLEX WITH A SPECIFICALLY DESIGNED TETRAPEPTIDE ALA-ILE- A RG-SER AT 1.1 A RESOLUTION DABOIA RUSSELLII PULCHELLA CRYSTAL STRUCTURE TETRAPEPTIDE PHOSPHOLIPASE A2 HYDROLASE
Ref.: CRYSTAL STRUCTURE OF RUSSELLS VIPER PHOSPHOLIPASE A2 WITH A SPECIFICALLY DESIGNED TETRAPEPTIDE ALA-ILE-ARG-SER AT 1.1 A RESOLUTION TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA ILE ARG SER B:1;
Valid;
none;
submit data
431.538 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 14 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 11 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 (68)
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 1FDK - GLE C16 H32 F3 O6 P CCCCCCCCCC....
3 1MKV - GEL C20 H45 N O8 P2 CCCCCCCCOC....
4 2B96 - ANN C8 H8 O3 COc1ccc(cc....
5 4YU7 - DHC C9 H8 O4 c1cc(c(cc1....
6 3MLM - MYR C14 H28 O2 CCCCCCCCCC....
7 3CXI - VIT C29 H50 O2 Cc1c(c2c(c....
8 1XXS - STE C18 H36 O2 CCCCCCCCCC....
9 3CYL - VIT C29 H50 O2 Cc1c(c2c(c....
10 4YV5 Kd = 6.2 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
11 4YZ7 - 9AR C17 H11 N O8 COc1c(ccc2....
12 3QNL - ROA C18 H16 O8 c1cc(c(cc1....
13 1Y4L - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
14 2AZY - CHD C24 H40 O5 C[C@H](CCC....
15 1HN4 Kd = 0.15 mM MJI C22 H44 F3 O6 P CCCCCCCCCC....
16 2B01 - TUD C26 H45 N O6 S C[C@H](CCC....
17 1Y6O - MJI C22 H44 F3 O6 P CCCCCCCCCC....
18 2AZZ - TCH C26 H45 N O7 S C[C@H](CCC....
19 2B04 - CHO C26 H43 N O5 C[C@H](CCC....
20 2B00 - GCH C26 H43 N O6 C[C@H](CCC....
21 5P2P - DHG C20 H42 N O6 P CCCCCCCCCC....
22 3O4M - CAQ C6 H6 O2 c1ccc(c(c1....
23 2B03 - TUD C26 H45 N O6 S C[C@H](CCC....
24 1L8S - LPE C26 H57 N O6 P CCCCCCCCCC....
25 1FXF - MJI C22 H44 F3 O6 P CCCCCCCCCC....
26 1FX9 - MJI C22 H44 F3 O6 P CCCCCCCCCC....
27 3QLM Ki = 15.8 uM PLM C16 H32 O2 CCCCCCCCCC....
28 1POE - GEL C20 H45 N O8 P2 CCCCCCCCOC....
29 1DB4 - 8IN C21 H25 N2 O5 P Cc1c(c2cc(....
30 1KQU - BR4 C25 H33 N O3 c1ccc(cc1)....
31 5G3N ic50 = 0.012 uM X28 C23 H21 N O3 c1ccc(cc1)....
32 1KVO ic50 = 0.013 uM OAP C31 H37 N O3 S c1ccc(cc1)....
33 1J1A ic50 = 0.029 uM BHP C31 H37 N O4 c1ccc(cc1)....
34 4UY1 ic50 = 20 uM TJM C10 H11 N3 O S Cc1cc(c(s1....
35 5G3M ic50 = 24 uM 9JH C14 H13 N O c1ccc(cc1)....
36 2QVD Kd = 0.00000145 M BER C20 H18 N O4 COc1ccc2cc....
37 1ZWP - NIM C13 H12 N2 O5 S CS(=O)(=O)....
38 1OXL - IDA C15 H18 N2 O3 CCCc1cc2cc....
39 1TG4 - PHE LEU ALA TYR LYS n/a n/a
40 1SKG - VAL ALA PHE ARG SER n/a n/a
41 1JQ9 Kd = 3.57 nM PHE LEU SER TYR LYS n/a n/a
42 2ARM Ki = 7.4 nM OIN C17 H23 N O3 CN1[C@H]2C....
43 1FV0 Kd = 1.18 uM 9AR C17 H11 N O8 COc1c(ccc2....
44 1Q7A Kd = 0.064 uM OPB C19 H20 N2 O3 CCCC[C@H]1....
45 1TG1 - PHQ LEU VAL ARG TYR n/a n/a
46 1ZYX - LCF C23 H22 Cl N O2 CC1(Cc2c(c....
47 1TJK - PHE LEU SER THR LYS n/a n/a
48 1KPM Ki = 1.59 uM VIT C29 H50 O2 Cc1c(c2c(c....
49 1TDV - TYR TRP ALA ALA ALA ALA n/a n/a
50 1TJ9 - VAL ALA ARG SER n/a n/a
51 1JQ8 Ki = 1.01 uM LEU ALA ILE TYR SER n/a n/a
52 1SQZ - PHQ ILE ALA ARG SER n/a n/a
53 1TGM - AIN C9 H8 O4 CC(=O)Oc1c....
54 1ZR8 - AJM C18 H22 N2 O2 C[N@]1c2cc....
55 1TH6 - OIN C17 H23 N O3 CN1[C@H]2C....
56 1Y38 - G3P C3 H9 O6 P C([C@H](CO....
57 3H1X Kd = 0.00000145 M IMN C19 H16 Cl N O4 Cc1c(c2cc(....
58 1SXK - BHA C7 H7 N O3 c1cc(c(cc1....
59 1TK4 - ALA ILE ARG SER n/a n/a
60 1SV3 - ANN C8 H8 O3 COc1ccc(cc....
61 2QHD - DAO C12 H24 O2 CCCCCCCCCC....
62 3BJW - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
63 1S8G - DAO C12 H24 O2 CCCCCCCCCC....
64 1POB - GEL C20 H45 N O8 P2 CCCCCCCCOC....
65 1TD7 Kd = 43 uM NFL C13 H9 F3 N2 O2 c1cc(cc(c1....
66 1OXR Kd = 0.00000145 M AIN C9 H8 O4 CC(=O)Oc1c....
67 2WQ5 Kd = 180 uM MIY C23 H27 N3 O7 CN(C)c1ccc....
68 1MF4 Ki = 10.2 nM VAL ALA PHE ARG SER n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ALA ILE ARG SER; Similar ligands found: 72
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ILE ARG SER 1 1
2 ALA ARG M3L SER 0.625 0.762712
3 ARG ILE PHE SER 0.576087 0.938776
4 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.555556 0.86
5 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.534091 0.88
6 ASN ARG LEU ILE LEU THR GLY 0.532609 0.84
7 THR ALA ARG M3L SER THR 0.52381 0.762712
8 ALA ARG LYS ILE ASP ASN LEU ASP 0.514563 0.767857
9 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.510638 0.733333
10 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.51 0.803571
11 ALA ILE GLU THR ASA 0.5 0.653846
12 SER ARG LYS ILE ASP ASN LEU ASP 0.490741 0.821429
13 ARG ARG ARG ARG ARG ARG ARG ARG 0.481013 0.791667
14 VAL ALA PHE ARG SER 0.479592 0.88
15 ILE GLN GLN SER ILE GLU ARG ILE 0.475248 0.901961
16 ARG ILE ALA ALA ALA 0.475 0.891304
17 ALA ARG THR 4WQ GLN THR ALA ARG LYS SER 0.473118 0.785714
18 LYS ALA ALA ARG ALY SER ALA PRO ALA 0.47191 0.846154
19 LYS ARG LYS ARG LYS ARG LYS ARG 0.464286 0.77551
20 ALA ALA LEU THR ARG ALA 0.463158 0.88
21 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.4625 0.87234
22 ACE ALA ARG THR LYS GLN 0.462366 0.843137
23 GLY ARG GLY ASP SER PRO 0.461538 0.84
24 ILE LYS ARG SER MLZ LYS ASN SER LEU ALA 0.461538 0.833333
25 ALA ARG THR LYS GLN THR ALA ARG LYS 0.460784 0.811321
26 ALA ARG THR LYS GLN THR ALA ARG 0.460784 0.811321
27 ARG ILE MET GLU NH2 0.460526 0.62
28 PHQ ILE ALA ARG SER 0.449541 0.630137
29 ALA MET ARG VAL 0.448276 0.803922
30 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.445312 0.754098
31 ALA ARG 0.444444 0.808511
32 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.443182 0.816327
33 LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.442478 0.728814
34 ALA ARG THR MLY GLN THR ALA ARG LYS 0.439252 0.721311
35 ALA ARG THR ALY GLN THR ALA 0.435644 0.781818
36 THR ILE MET MET GLN ARG GLY 0.432692 0.789474
37 SER PRO LYS ARG ILE ALA 0.432432 0.741935
38 ALA ARG THR M3L GLN THR ALA 0.431373 0.698413
39 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.431373 0.698413
40 ALA ARG THR MLY GLN THR ALA 0.431373 0.721311
41 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.431373 0.698413
42 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.431373 0.721311
43 ALA ARG TPO LYS 0.430108 0.711864
44 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.427184 0.785714
45 ALA ARG THR M3L GLN THR ALA ARG LYS 0.427184 0.698413
46 ALA THR LYS ILE ASP ASN LEU ASP 0.424528 0.678571
47 ARG ARG LEU ILE PHE NH2 0.423077 0.823529
48 ALA ARG THR LYS GLN THR ALA ARG LYS SER 0.423077 0.811321
49 ALA PRO ALA LEU ARG VAL VAL LYS 0.421053 0.84
50 ALA LYS ALA ILE ALA 0.420455 0.723404
51 ARG GLU ARG SER PRO THR ARG 0.42 0.68254
52 SER GLU ILE GLU PHE ALA ARG LEU 0.418803 0.851852
53 VAL ALA ARG SER 0.418605 0.916667
54 ALA TYR ARG 0.417582 0.773585
55 5JP PRO LYS ARG ILE ALA 0.417391 0.71875
56 ALA ARG THR MLY GLN 0.414141 0.721311
57 GLY ALA ARG 0.4125 0.791667
58 ALA ASP LYS ILE ASP ASN LEU ASP 0.411765 0.654545
59 ALA THR ARG ASN PHE SER GLY 0.410714 0.785714
60 GLU ARG THR ILE PRO ILE THR ARG GLU 0.410256 0.681818
61 SER SER ILE GLU PHE ALA ARG LEU 0.408333 0.836364
62 ALA LEU LYS ILE ASP ASN LEU ASP 0.407767 0.654545
63 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.40678 0.754098
64 GLU ALY ARG 0.406593 0.769231
65 GLN ILE IL0 ILE GLU ILE ALA 0.40404 0.7
66 SER GLU LEU GLU ILE LYS ARG TYR 0.403361 0.766667
67 GLN ILE ILE 0.402778 0.617021
68 DMG PRO ARG ARG ARG SER ARG LYS PRO 0.401869 0.671642
69 LYS ALA ARG VAL LEU ALA GLU ALA MET 0.401786 0.792453
70 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.401786 0.792453
71 ARG ARG GLY ILE NH2 0.4 0.857143
72 ARG ARG ALA ALA 0.4 0.854167
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: 28
This union binding pocket(no: 1) in the query (biounit: 1jq9.bio4) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4LWU 20U 0.0001686 0.50772 None
2 3B6C SDN 0.001622 0.48087 None
3 1LNX URI 0.006987 0.44977 None
4 2V57 PRL 0.02592 0.41371 None
5 1Q8S MAN MMA 0.02842 0.41384 2.47934
6 1Q8Q MAN MMA 0.02977 0.41305 2.47934
7 1UKG MMA 0.0404 0.4047 2.47934
8 3SHZ 5CO 0.02184 0.41223 4.13223
9 2FDW D3G 0.03112 0.40806 4.13223
10 5N53 8NB 0.02601 0.41876 4.95868
11 2QES ADE 0.004997 0.45933 5.78512
12 4RW3 SHV 0.009548 0.4229 5.78512
13 3KU0 ADE 0.00301 0.47321 6.61157
14 5T46 MGP 0.03266 0.41967 6.61157
15 5BXV MGP 0.04752 0.40608 6.61157
16 2YOO K2B 0.01416 0.40427 6.61157
17 3GL0 HXX 0.02824 0.40292 6.61157
18 1YXM ADE 0.04241 0.40049 6.61157
19 2JHP GUN 0.01917 0.41677 7.43802
20 2WH8 II2 0.03607 0.40467 8.26446
21 1MRH FMC 0.01655 0.42686 9.09091
22 4OAS 2SW 0.0002946 0.49596 9.375
23 1M2Z BOG 0.0001169 0.57725 9.91736
24 1GEG GLC 0.006573 0.46306 9.91736
25 1NHZ 486 0.01092 0.40634 9.91736
26 4UCC ZKW 0.03646 0.41351 10.7438
27 5LX9 OLB 0.01747 0.40979 11.5702
28 4MNS 2AX 0.005663 0.40411 22.314
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