Receptor
PDB id Resolution Class Description Source Keywords
1TJK 1.25 Å EC: 3.1.1.4 CRYSTAL STRUCTURE OF THE COMPLEX FORMED BETWEEN GROUP II PHOSPHOLIPASE A2 WITH A DESIGNED PENTAPEPTIDE, PHE- LEU- S ER- THR- LYS AT 1.2 A RESOLUTION DABOIA RUSSELLII PULCHELLA PHOSPHOLIPASE A2 ENZYME COMPLEX HYDROLASE
Ref.: CRYSTAL STRUCTURE OF THE COMPLEX FORMED BETWEEN GROUP II PHOSPHOLIPASE A2 WITH A DESIGNED PENTAPEPTIDE, PHE - LEU - SER - THR - LYS AT 1.2 A RESOLUTION TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PHE LEU SER THR LYS I:1;
Valid;
none;
submit data
580.727 n/a O=C(N...
SO4 A:301;
A:302;
A:303;
A:304;
Invalid;
Invalid;
Invalid;
Invalid;
none;
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: PHE LEU SER THR LYS; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 PHE LEU SER THR LYS 1 1
2 LYS LEU LEU PHE 0.56044 0.808511
3 PHE LEU SER TYR LYS 0.557692 0.867925
4 ALA PHE THR SER 0.516129 0.829787
5 PHE LEU GLU LYS 0.5 0.795918
6 LYS PHE LYS 0.494505 0.6875
7 PHE LEU ALA TYR LYS 0.472727 0.773585
8 LEU VAL THR LEU VAL PHE VAL 0.46729 0.808511
9 PHE LEU THR GLY ILE GLY ILE ILE THR VAL 0.46087 0.86
10 LEU SER PRO ASP SER PHE LEU ASN ASP 0.457447 0.851064
11 SER LEU PHE ASN THR VAL ALA THR LEU TYR 0.456693 0.763636
12 TYR LEU PHE VAL GLN ARG ASP SER LYS GLU 0.456522 0.7
13 ASP PHE M3L THR ASP 0.455357 0.762712
14 PHE SER ALA PTR VAL SER GLU GLU ASP 0.452991 0.683333
15 PHE LEU 0.44186 0.604167
16 SER LEU LEU LYS LYS LEU LEU ASP 0.438776 0.86
17 PHE SER GLN HIS LYS THR SER TPO ILE 0.43662 0.676471
18 TYR GLN SER LYS LEU 0.436364 0.867925
19 ARG GLY PHE ALA LEU M3L SER THR HIS GLY 0.435374 0.635135
20 SER SER CYS PRO LEU SER LYS 0.434783 0.733333
21 SER LEU PHE ASN THR VAL ALA THR LEU 0.433333 0.823529
22 LEU SER SER PRO VAL THR LYS SER PHE 0.424242 0.783333
23 SER LEU LEU LYS LYS LEU LEU LEU ALA 0.421053 0.875
24 SER LEU SER GLN SER LEU SER GLN SER 0.42 0.836735
25 LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.419643 0.862745
26 LEU PRO PHE GLU LYS SER THR VAL MET 0.41958 0.723077
27 PHE ARG SER LYS GLY GLU GLU LEU PHE THR 0.419118 0.779661
28 ASN LEU LEU GLN LYS LYS 0.417476 0.705882
29 ASN SER THR LEU GLN 0.417476 0.784314
30 SER LEU LYS LEU MET THR THR VAL 0.416667 0.846154
31 SER LEU PHE ASN THR ILE ALA VAL LEU 0.416 0.826923
32 LYS VAL ILE THR PHE ILE ASP LEU 0.414634 0.9
33 LYS VAL LEU PHE LEU ASP GLY 0.413793 0.82
34 LYS LEU VAL GLN LEU LEU THR THR THR 0.412844 0.84
35 ASP SER GLY PHE SER PHE GLY SER LYS 0.412371 0.72549
36 CYS THR PHE LYS THR LYS THR ASN 0.412281 0.830189
37 CYS THR GLU LEU LYS LEU SER ASP TYR 0.410853 0.886792
38 GLU THR VAL ARG PHE GLN SER ASP 0.406015 0.803571
39 TYR SER THR CYS TYR PHE ILE MET 0.404762 0.754386
40 SER THR SEP PRO THR PHE ASN LYS 0.402778 0.652174
41 LEU PRO PHE ASP LYS SER THR ILE MET 0.402685 0.712121
42 ALA LEU ASP LEU PHE 0.402062 0.693878
43 LEU LYS THR LYS LEU LEU 0.401961 0.836735
44 THR PHE LYS LYS THR ASN 0.401786 0.826923
45 THR PHE ALY SER ILE MET LYS 0.401709 0.92
46 GLU GLN TYR LYS PHE TYR SER VAL 0.401639 0.803571
47 LYS ALA LEU TYR ASN PHE ALA THR MET 0.4 0.75
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
Feedback