Receptor
PDB id Resolution Class Description Source Keywords
2QHD 1.95 Å EC: 3.1.1.4 CRYSTAL STRUCTURE OF ECARPHOLIN S (SER49-PLA2) COMPLEXED WITH FATTY ACID ECHIS CARINATUS BETA SHEET THREE HELICES PROTEIN-LIGAND COMPLEX HYDROLASE
Ref.: STRUCTURAL CHARACTERIZATION OF MYOTOXIC ECARPHOLIN S FROM ECHIS CARINATUS VENOM BIOPHYS.J. V. 95 3366 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DAO A:501;
B:502;
Valid;
Valid;
none;
none;
submit data
200.318 C12 H24 O2 CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QHD 1.95 Å EC: 3.1.1.4 CRYSTAL STRUCTURE OF ECARPHOLIN S (SER49-PLA2) COMPLEXED WITH FATTY ACID ECHIS CARINATUS BETA SHEET THREE HELICES PROTEIN-LIGAND COMPLEX HYDROLASE
Ref.: STRUCTURAL CHARACTERIZATION OF MYOTOXIC ECARPHOLIN S FROM ECHIS CARINATUS VENOM BIOPHYS.J. V. 95 3366 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 2QHD - DAO C12 H24 O2 CCCCCCCCCC....
2 3BJW - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
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: DAO; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 F23 1 1
3 11A 1 1
4 STE 1 1
5 KNA 1 1
6 TDA 1 1
7 DCR 1 1
8 DAO 1 1
9 DKA 1 1
10 PLM 1 1
11 F15 1 1
12 OCA 0.956522 1
13 SHV 0.833333 0.952381
14 KTC 0.793103 0.875
15 AZ1 0.73913 0.64
16 6NA 0.72 0.904762
17 NER 0.71875 0.954545
18 OLA 0.71875 0.954545
19 ELA 0.71875 0.954545
20 VCA 0.666667 0.954545
21 PAM 0.666667 0.954545
22 PML 0.625 0.6
23 3LA 0.606061 0.8
24 LEA 0.6 0.809524
25 MYZ 0.588235 0.909091
26 12H 0.586207 0.615385
27 ODD 0.567568 0.913043
28 BRC 0.566667 0.666667
29 14V 0.555556 0.740741
30 M12 0.545455 0.869565
31 14U 0.542857 0.703704
32 EIC 0.538462 0.913043
33 EOD 0.538462 0.7
34 BUA 0.48 0.666667
35 RCL 0.468085 0.84
36 HXD 0.459459 0.807692
37 56S 0.459459 0.653846
38 ODT 0.452381 0.782609
39 3X1 0.444444 0.818182
40 LNL 0.44186 0.826087
41 CNS 0.435897 0.68
42 6UL 0.435897 0.68
43 5UF 0.432432 0.807692
44 243 0.428571 0.807692
45 GYM 0.418605 0.606061
46 PL3 0.413793 0.75
47 O8N 0.413793 0.75
48 1DO 0.413793 0.75
49 F09 0.413793 0.75
50 OC9 0.413793 0.75
51 DE1 0.413793 0.75
52 T25 0.403846 0.677419
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QHD; Ligand: DAO; Similar sites found: 40
This union binding pocket(no: 1) in the query (biounit: 2qhd.bio1) has 69 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5N1X 8HH 0.004744 0.48843 None
2 4LWU 20U 0.001094 0.48508 None
3 4YEE 4CQ 0.02098 0.43531 None
4 1SBR VIB 0.02803 0.42824 None
5 4I67 G G G RPC 0.03805 0.41323 None
6 1YYE 196 0.04831 0.40123 None
7 3I6B KDO 0.02758 0.42863 1.63934
8 1M2Z BOG 0.001248 0.4852 2.45902
9 3F81 STT 0.01811 0.44832 2.45902
10 1NHZ 486 0.01932 0.40926 2.45902
11 2HHP FLC 0.001995 0.46001 4.09836
12 4HBM 0Y7 0.006747 0.44116 4.16667
13 3R5W F42 0.03306 0.40088 4.46429
14 5UNJ RJW 0.01023 0.43216 4.91803
15 5KJW 53C 0.04609 0.41623 4.91803
16 3BEO UDP 0.03004 0.40874 4.91803
17 4OAS 2SW 0.001576 0.47705 5.20833
18 2JHP GUN 0.00335 0.46305 5.7377
19 1OHE ACE ALA SEP PRO 0.02391 0.43212 5.7377
20 3TDC 0EU 0.0005685 0.48381 6.55738
21 1P9B HDA 0.01886 0.44129 6.55738
22 4OAR 2S0 0.008253 0.42665 6.55738
23 4K90 MLA 0.01963 0.41583 6.55738
24 1E4I NFG 0.04609 0.41399 6.55738
25 4IA6 EIC 0.03821 0.42657 7.37705
26 1ZX5 LFR 0.04347 0.418 7.37705
27 3MYZ TFX 0.00594 0.44151 9
28 1J78 OLA 0.004709 0.48164 9.01639
29 4UCC ZKW 0.0247 0.4367 9.01639
30 1I58 ADP 0.04936 0.40074 9.01639
31 1TV5 N8E 0.02338 0.43267 9.83607
32 4YSX E23 0.01069 0.4517 10.6557
33 4TV1 36M 0.02498 0.43105 12.2951
34 2BJ4 OHT 0.00728 0.42921 12.2951
35 1W8S FBP 0.02535 0.41567 12.2951
36 3EYK EYK 0.03555 0.40638 12.2951
37 5D9G GLU ASN LEU TYR PHE GLN 0.02298 0.42891 13.9344
38 2H7C SIA 0.03254 0.42593 13.9344
39 3AQT RCO 0.03309 0.43041 17.2131
40 2WOR 2AN 0.0002779 0.54933 24
Pocket No.: 2; Query (leader) PDB : 2QHD; Ligand: DAO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2qhd.bio1) has 68 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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