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 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: TYR TRP ALA ALA ALA ALA; Similar ligands found: 61
No: Ligand ECFP6 Tc MDL keys Tc
1 TYR TRP ALA ALA ALA ALA 1 1
2 TRP LEU PHE VAL GLN ARG ASP SER LYS GLU 0.625 0.844444
3 TYR GLU TRP 0.574257 0.895833
4 ALA ALA TRP LEU PHE GLU ALA 0.521008 0.82
5 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.509259 0.957447
6 TYR LEU PHE VAL GLN ARG ASP SER LYS GLU 0.505495 0.765957
7 ALA TRP LEU PHE GLU ALA 0.495726 0.82
8 LYS TRP LYS 0.484848 0.730769
9 GLU LEU GLU LYS TRP ALA SER 0.483333 0.706897
10 ARG ARG ARG ARG SER TRP TYR 0.479339 0.68254
11 ASP SER TRP LYS ASP GLY CYS TYR 0.47619 0.789474
12 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.471831 0.737705
13 GLU LEU ASP HOX TRP ALA SER 0.46875 0.711864
14 GLU LEU ASP LYS TRP ALA SER 0.467742 0.694915
15 GLU ASP ASN ASP TRP ASN 0.465347 0.730769
16 ASP TRP ASN 0.465347 0.730769
17 R38 0.463158 0.705882
18 R59 0.463158 0.705882
19 MET TYR TRP TYR PRO TYR 0.461538 0.6875
20 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.460993 0.775862
21 GLU LEU ASP ORN TRP ALA SER 0.460317 0.706897
22 GLU ASN ASP LYS TRP ALA SER 0.456 0.666667
23 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.455882 0.75
24 PRO ALA TRP LEU PHE GLU ALA 0.455224 0.732143
25 ALA LEU ASP LYS TRP ALA SER 0.454545 0.694915
26 SER ARG TYR TRP ALA ILE ARG THR ARG 0.453901 0.681818
27 GLU GLN ASP LYS TRP ALA SER 0.452381 0.677966
28 ARG LEU TRP SER 0.452174 0.66129
29 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.449153 0.745455
30 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.446154 0.803571
31 MET ASN TRP ASN ILE 0.445455 0.740741
32 GLU LEU ASP HIS TRP ALA SER 0.442748 0.694915
33 GLU LEU ASP LYS TRP ALA ASN 0.440945 0.677966
34 LYS TRP 0.438776 0.705882
35 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.437956 0.767857
36 ALA PRO ALA TRP LEU PHE GLU ALA 0.43662 0.650794
37 GLY LEU MET TRP LEU SER TYR PHE VAL 0.434783 0.725806
38 ACE TRP HIS THR ALA NH2 NH2 0.432203 0.807692
39 GLY LEU TYR ALA SER LYS LEU ALA 0.431034 0.627119
40 GLU ALA ASP LYS TRP GLN SER 0.429688 0.677966
41 GLU LEU ASP LYS TRP ALA GLY 0.428571 0.701754
42 ASP TRP GLU ILE VAL 0.428571 0.769231
43 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.425373 0.683333
44 SER SER VAL VAL GLY VAL TRP TYR LEU 0.425373 0.789474
45 ASP SER LYS ASP VAL LYS GLU TRP TYR VAL ZN 0.42446 0.714286
46 PHE LEU ALA TYR LYS 0.422414 0.735849
47 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.421429 0.781818
48 MET ASP TRP ASN MET HIS ALA ALA 0.41791 0.645161
49 0ZN 0.414414 0.8
50 TRP GLU GLU LEU 0.412844 0.784314
51 ACE GLU TRP TRP TRP 0.411215 0.8
52 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.409091 0.671642
53 ASN ASP TRP LEU LEU PRO SER TYR 0.406667 0.642857
54 THR SER THR THR SER VAL ALA SER SER TRP 0.406504 0.777778
55 ASP GLU ASP LYS TRP ASP ASP PHE 0.404959 0.722222
56 SER SER VAL ILE GLY VAL TRP TYR LEU 0.404255 0.775862
57 LYS GLN TRP ASP ASN TYR GLU PHE ILE TRP 0.40411 0.803571
58 FME ASP VAL GLU ALA TRP LEU 0.402878 0.701754
59 GM6 0.401869 0.672414
60 SER TRP PHE PRO 0.401639 0.625
61 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.4 0.646154
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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