Receptor
PDB id Resolution Class Description Source Keywords
1S8G 2.3 Å EC: 3.1.1.4 CRYSTAL STRUCTURE OF LYS49-PHOSPHOLIPASE A2 FROM AGKISTRODON CONTORTRIX LATICINCTUS, FATTY ACID BOUND FORM AGKISTRODON CONTORTRIX LATICINCTUS LYS49-PHOSPHOLIPASE A2 SNAKE VENOM MYOTOXICITY FATTY ACIDFORM HYDROLASE TOXIN
Ref.: A MOLECULAR MECHANISM FOR LYS49-PHOSPHOLIPASE A2 AC BASED ON LIGAND-INDUCED CONFORMATIONAL CHANGE. J.BIOL.CHEM. V. 280 7326 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DAO A:135;
Valid;
none;
submit data
200.318 C12 H24 O2 CCCCC...
GOL A:136;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:134;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1S8G 2.3 Å EC: 3.1.1.4 CRYSTAL STRUCTURE OF LYS49-PHOSPHOLIPASE A2 FROM AGKISTRODON CONTORTRIX LATICINCTUS, FATTY ACID BOUND FORM AGKISTRODON CONTORTRIX LATICINCTUS LYS49-PHOSPHOLIPASE A2 SNAKE VENOM MYOTOXICITY FATTY ACIDFORM HYDROLASE TOXIN
Ref.: A MOLECULAR MECHANISM FOR LYS49-PHOSPHOLIPASE A2 AC BASED ON LIGAND-INDUCED CONFORMATIONAL CHANGE. J.BIOL.CHEM. V. 280 7326 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1S8G - DAO C12 H24 O2 CCCCCCCCCC....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 1QLL - TDA C13 H26 O2 CCCCCCCCCC....
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 4YV5 Kd = 6.2 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
8 4YZ7 - 9AR C17 H11 N O8 COc1c(ccc2....
9 3QNL - ROA C18 H16 O8 c1cc(c(cc1....
10 1Y4L - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
11 1S8G - DAO C12 H24 O2 CCCCCCCCCC....
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 : 1S8G; Ligand: DAO; Similar sites found: 62
This union binding pocket(no: 1) in the query (biounit: 1s8g.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4LWU 20U 0.0002279 0.4636 None
2 4OAS 2SW 0.0002322 0.46318 None
3 1UO4 PIH 0.004128 0.4541 None
4 1UO5 PIH 0.00645 0.44975 None
5 1LNX URI 0.0048 0.43147 None
6 3VHZ L2P GLC MAN SGA 0.01933 0.42112 None
7 4HBM 0Y7 0.0018 0.4154 None
8 1H9G COA MYR 0.01276 0.41387 None
9 1TDF FAD 0.04433 0.40556 None
10 4MRP GSH 0.01646 0.41643 0.325733
11 1NX0 ALA LYS ALA ILE ALA 0.01253 0.4075 1.65289
12 3G9E RO7 0.0258 0.406 1.65289
13 3P8N L4T 0.0173 0.4031 1.65289
14 3KP6 SAL 0.01182 0.4232 2.47934
15 5CQG 55C 0.007845 0.41951 3.30579
16 4EKQ NPO 0.001173 0.41866 3.30579
17 2HW1 FRU 0.01608 0.40381 3.30579
18 3ZQE DXC 0.01156 0.41761 4.13223
19 3O01 DXC 0.01229 0.41662 4.13223
20 2PEL LAT 0.01301 0.40777 4.13223
21 1WUW TSU 0.01336 0.41341 4.44444
22 3KDU NKS 0.007639 0.44542 4.95868
23 3AFN NAP 0.02423 0.40737 4.95868
24 5IXJ THR 0.02301 0.40508 4.95868
25 3EZ2 ADP 0.0135 0.40163 4.95868
26 1TV5 N8E 0.02207 0.4034 4.96614
27 3TDC 0EU 0.0006263 0.45051 5.78512
28 4RW3 SHV 0.002832 0.43416 5.78512
29 4TV1 36M 0.005039 0.42742 5.78512
30 4V3I ASP LEU THR ARG PRO 0.008194 0.42423 5.78512
31 4MGA 27L 0.008286 0.42121 5.78512
32 2Q2Y MKR 0.005044 0.47163 6.61157
33 2Q2Y ADP 0.005044 0.47163 6.61157
34 3EYK EYK 0.009195 0.43671 6.61157
35 4IA6 EIC 0.004567 0.43518 6.61157
36 4Q4K FMN 0.005056 0.43202 6.61157
37 5DYO FLU 0.00849 0.41806 6.61157
38 2ZX2 RAM 0.01563 0.40271 6.61157
39 4I67 G G G RPC 0.008247 0.40754 6.89655
40 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.004528 0.4525 7.14286
41 2I0G I0G 0.004366 0.45972 7.43802
42 1J78 OLA 0.02528 0.40487 7.43802
43 2C3H GLC GLC 0.01083 0.40199 8.16327
44 1M2Z BOG 0.005614 0.43208 8.26446
45 5OFW 9TW 0.005193 0.42953 8.26446
46 4P6X HCY 0.009367 0.4269 8.26446
47 2JHP GUN 0.009545 0.41244 9.09091
48 4ORM 2V6 0.04943 0.41223 9.09091
49 4ORM FMN 0.04943 0.41223 9.09091
50 4ORM ORO 0.04943 0.41223 9.09091
51 4YSX E23 0.01039 0.4118 9.09091
52 5BWD FUM 0.01417 0.4058 9.09091
53 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.01253 0.41567 12.3967
54 2WOR 2AN 0.01113 0.41849 13
55 4DSU BZI 0.01171 0.41105 13.2231
56 1NJF AGS 0.01197 0.40587 14.876
57 1NJF ADP 0.01181 0.40435 14.876
58 1DB1 VDX 0.03009 0.40153 14.876
59 1G0N NDP 0.03552 0.40392 16.5289
60 1OQC FAD 0.0132 0.40878 17.3554
61 3B8I OXL 0.02029 0.40654 18.1818
62 3BEJ MUF 0.007426 0.4192 24
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