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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 16 families.
1 1S8G - DAO C12 H24 O2 CCCCCCCCCC....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 5VFM Kd = 150 uM HC4 C9 H8 O3 c1cc(ccc1C....
2 1QLL - TDA C13 H26 O2 CCCCCCCCCC....
3 4YU7 - DHC C9 H8 O4 c1cc(c(cc1....
4 3MLM - MYR C14 H28 O2 CCCCCCCCCC....
5 3CXI - VIT C29 H50 O2 Cc1c(c2c(c....
6 1XXS - STE C18 H36 O2 CCCCCCCCCC....
7 3CYL - VIT C29 H50 O2 Cc1c(c2c(c....
8 6B81 - OCA C8 H16 O2 CCCCCCCC(=....
9 6DIK - GKP C22 H18 O12 c1c(cc(c(c....
10 6B80 - MYR C14 H28 O2 CCCCCCCCCC....
11 5VFJ Kd = 20 uM DHC C9 H8 O4 c1cc(c(cc1....
12 6B83 - 6NA C6 H12 O2 CCCCCC(=O)....
13 4YV5 Kd = 6.2 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
14 4YZ7 - 9AR C17 H11 N O8 COc1c(ccc2....
15 3QNL - ROA C18 H16 O8 c1cc(c(cc1....
16 1Y4L - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
17 6CE2 Kd = 0.5 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
18 1S8G - DAO C12 H24 O2 CCCCCCCCCC....
50% Homology Family (84)
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 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 6B81 - OCA C8 H16 O2 CCCCCCCC(=....
8 6DIK - GKP C22 H18 O12 c1c(cc(c(c....
9 6B80 - MYR C14 H28 O2 CCCCCCCCCC....
10 5VFJ Kd = 20 uM DHC C9 H8 O4 c1cc(c(cc1....
11 6B83 - 6NA C6 H12 O2 CCCCCC(=O)....
12 4YV5 Kd = 6.2 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
13 4YZ7 - 9AR C17 H11 N O8 COc1c(ccc2....
14 3QNL - ROA C18 H16 O8 c1cc(c(cc1....
15 1Y4L - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
16 1FDK - GLE C16 H32 F3 O6 P CCCCCCCCCC....
17 1MKV - GEL C20 H45 N O8 P2 CCCCCCCCOC....
18 2B96 - ANN C8 H8 O3 COc1ccc(cc....
19 5OW8 ic50 = 6.9 uM AYN C16 H11 F3 N2 O c1ccc2c(c1....
20 4UY1 ic50 = 20 uM TJM C10 H11 N3 O S Cc1cc(c(s1....
21 5OWC ic50 = 0.026 uM AYZ C19 H15 F3 N2 O4 c1cc(cc(c1....
22 5G3M ic50 = 24 uM 9JH C14 H13 N O c1ccc(cc1)....
23 2AZY - CHD C24 H40 O5 C[C@H](CCC....
24 1HN4 Kd = 0.15 mM MJI C22 H44 F3 O6 P CCCCCCCCCC....
25 2B01 - TUD C26 H45 N O6 S C[C@H](CCC....
26 1Y6O - MJI C22 H44 F3 O6 P CCCCCCCCCC....
27 2AZZ - TCH C26 H45 N O7 S C[C@H](CCC....
28 2B04 - CHO C26 H43 N O5 C[C@H](CCC....
29 2B00 - GCH C26 H43 N O6 C[C@H](CCC....
30 5P2P - DHG C20 H42 N O6 P CCCCCCCCCC....
31 3O4M - CAQ C6 H6 O2 c1ccc(c(c1....
32 2B03 - TUD C26 H45 N O6 S C[C@H](CCC....
33 1L8S - LPE C26 H57 N O6 P CCCCCCCCCC....
34 1FXF - MJI C22 H44 F3 O6 P CCCCCCCCCC....
35 1FX9 - MJI C22 H44 F3 O6 P CCCCCCCCCC....
36 3QLM Ki = 15.8 uM PLM C16 H32 O2 CCCCCCCCCC....
37 1POE - GEL C20 H45 N O8 P2 CCCCCCCCOC....
38 1DB4 - 8IN C21 H25 N2 O5 P Cc1c(c2cc(....
39 1KQU - BR4 C25 H33 N O3 c1ccc(cc1)....
40 5G3N ic50 = 0.012 uM X28 C23 H21 N O3 c1ccc(cc1)....
41 1KVO ic50 = 0.013 uM OAP C31 H37 N O3 S c1ccc(cc1)....
42 1J1A ic50 = 0.029 uM BHP C31 H37 N O4 c1ccc(cc1)....
43 6CE2 Kd = 0.5 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
44 2QVD Kd = 0.00000145 M BER C20 H18 N O4 COc1ccc2cc....
45 1ZWP - NIM C13 H12 N2 O5 S CS(=O)(=O)....
46 1OXL - IDA C15 H18 N2 O3 CCCc1cc2cc....
47 1TG4 - PHE LEU ALA TYR LYS n/a n/a
48 1SKG - VAL ALA PHE ARG SER n/a n/a
49 1JQ9 Kd = 3.57 nM PHE LEU SER TYR LYS n/a n/a
50 2ARM Ki = 7.4 nM OIN C17 H23 N O3 CN1[C@H]2C....
51 1FV0 Kd = 1.18 uM 9AR C17 H11 N O8 COc1c(ccc2....
52 1Q7A Kd = 0.064 uM OPB C19 H20 N2 O3 CCCC[C@H]1....
53 1TG1 - PHQ LEU VAL ARG TYR n/a n/a
54 1ZYX - LCF C23 H22 Cl N O2 CC1(Cc2c(c....
55 1TJK - PHE LEU SER THR LYS n/a n/a
56 1KPM Ki = 1.59 uM VIT C29 H50 O2 Cc1c(c2c(c....
57 1TP2 - TDA C13 H26 O2 CCCCCCCCCC....
58 1TDV - TYR TRP ALA ALA ALA ALA n/a n/a
59 1TJ9 - VAL ALA ARG SER n/a n/a
60 1JQ8 Ki = 1.01 uM LEU ALA ILE TYR SER n/a n/a
61 1SQZ - PHQ ILE ALA ARG SER n/a n/a
62 1TGM - AIN C9 H8 O4 CC(=O)Oc1c....
63 1ZR8 - AJM C18 H22 N2 O2 C[N@]1c2cc....
64 1TH6 - OIN C17 H23 N O3 CN1[C@H]2C....
65 1Y38 - G3P C3 H9 O6 P C([C@H](CO....
66 3H1X Kd = 0.00000145 M IMN C19 H16 Cl N O4 Cc1c(c2cc(....
67 1SXK - BHA C7 H7 N O3 c1cc(c(cc1....
68 1TK4 - ALA ILE ARG SER n/a n/a
69 1SV3 - ANN C8 H8 O3 COc1ccc(cc....
70 5WZW ic50 = 1.23 uM U8D C22 H27 N2 O5 P CCc1c(c2cc....
71 5WZU ic50 = 0.1 uM 7W3 C21 H17 F3 N2 O5 Cc1c(c2c(n....
72 5WZT ic50 = 0.22 uM 7W6 C20 H17 Br N2 O5 Cc1c(c2c(n....
73 5WZS ic50 = 0.28 uM 7W9 C24 H20 N2 O5 Cc1c(c2c(n....
74 5Y5E - 7W3 C21 H17 F3 N2 O5 Cc1c(c2c(n....
75 5WZV ic50 = 0.21 uM 7W0 C26 H22 N2 O5 Cc1c(c2c(n....
76 6G5J ic50 = 15 nM EM8 C20 H17 F3 N2 O4 C[C@H](CC(....
77 2QHD - DAO C12 H24 O2 CCCCCCCCCC....
78 3BJW - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
79 1S8G - DAO C12 H24 O2 CCCCCCCCCC....
80 1POB - GEL C20 H45 N O8 P2 CCCCCCCCOC....
81 1TD7 Kd = 43 uM NFL C13 H9 F3 N2 O2 c1cc(cc(c1....
82 1OXR Kd = 0.00000145 M AIN C9 H8 O4 CC(=O)Oc1c....
83 2WQ5 Kd = 180 uM MIY C23 H27 N3 O7 CN(C)c1ccc....
84 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: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 EW8 1 1
3 TDA 1 1
4 F15 1 1
5 PLM 1 1
6 STE 1 1
7 X90 1 1
8 DAO 1 1
9 KNA 1 1
10 DCR 1 1
11 F23 1 1
12 11A 1 1
13 DKA 1 1
14 OCA 0.956522 1
15 SHV 0.833333 0.952381
16 KTC 0.793103 0.875
17 AZ1 0.73913 0.64
18 6NA 0.72 0.904762
19 ELA 0.71875 0.954545
20 OLA 0.71875 0.954545
21 NER 0.71875 0.954545
22 VCA 0.666667 0.954545
23 PAM 0.666667 0.954545
24 PML 0.625 0.6
25 3LA 0.606061 0.8
26 LEA 0.6 0.809524
27 MYZ 0.588235 0.909091
28 12H 0.586207 0.615385
29 ODD 0.567568 0.913043
30 BRC 0.566667 0.666667
31 14V 0.555556 0.740741
32 M12 0.545455 0.869565
33 14U 0.542857 0.703704
34 EIC 0.538462 0.913043
35 EOD 0.538462 0.7
36 D0G 0.5 0.954545
37 BMJ 0.5 0.954545
38 BNV 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 HXD 0.459459 0.807692
43 56S 0.459459 0.653846
44 ODT 0.452381 0.782609
45 3X1 0.444444 0.818182
46 LNL 0.44186 0.826087
47 9J6 0.441176 0.666667
48 OOA 0.441176 0.76
49 CUY 0.435897 0.68
50 6UL 0.435897 0.68
51 CNS 0.435897 0.68
52 5UF 0.432432 0.807692
53 243 0.428571 0.807692
54 1QW 0.418605 0.606061
55 GYM 0.418605 0.606061
56 O8N 0.413793 0.75
57 1DO 0.413793 0.75
58 PL3 0.413793 0.75
59 OC9 0.413793 0.75
60 DE1 0.413793 0.75
61 F09 0.413793 0.75
62 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 with APoc: 276
This union binding pocket(no: 1) in the query (biounit: 1s8g.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4MNS 2AX None
2 4WT2 3UD None
3 3D72 FAD None
4 4LWU 20U None
5 3IS2 FAD None
6 4OAS 2SW None
7 1UO4 PIH None
8 1RV1 IMZ None
9 1UO5 PIH None
10 5MB4 NDG None
11 1LNX URI None
12 1YOA FMN None
13 4WG0 CHD None
14 4OGN 2U5 None
15 5N53 8NB None
16 4JD3 PLM None
17 4JD3 COA None
18 6F6E PLM None
19 1XKQ NDP None
20 4V1F BQ1 None
21 3TN7 NJP None
22 3LLI FAD None
23 1XZ3 ICF None
24 4HBM 0Y7 None
25 5MB4 NAG None
26 3NCQ ATP None
27 4C8E C5P None
28 2CFC NAD None
29 6BKK 308 None
30 1CMC SAM None
31 1TDF FAD None
32 2WSB NAD None
33 5K52 OCD None
34 6BKL RIM None
35 2GJ3 FAD None
36 4MRP GSH 0.325733
37 2P4Y C03 1.65289
38 3FUR Z12 1.65289
39 1NX0 ALA LYS ALA ILE ALA 1.65289
40 3G9E RO7 1.65289
41 5TZJ UD1 1.65289
42 3P8N L4T 1.65289
43 2B4Q NAP 1.65289
44 1MID LAP 2.1978
45 6CB2 OLC 2.47934
46 2BHW NEX 2.47934
47 3KP6 SAL 2.47934
48 5SVV FMN 2.47934
49 5K0A FAD 2.47934
50 5ZYN FAD 2.47934
51 1NHZ 486 2.47934
52 4M0R 644 2.47934
53 3SFI 3SF 2.47934
54 5BNS 4VM 2.47934
55 5XDT MB3 2.47934
56 5W8X UDP 2.47934
57 6GG9 FMN 2.47934
58 2FLI DX5 2.47934
59 1O68 KIV 2.47934
60 2YVJ FAD 2.75229
61 5CQG 55C 3.30579
62 4EKQ NPO 3.30579
63 4C5N ACP 3.30579
64 4C5N PXL 3.30579
65 4LSJ LSJ 3.30579
66 5UC1 486 3.30579
67 2D1S SLU 3.30579
68 2HW1 FRU 3.30579
69 2P1C GG3 3.30579
70 1I8T FAD 3.30579
71 3GZ9 D32 3.30579
72 1KNR FAD 3.30579
73 4G9N NGA 3.30579
74 4ONA UW1 3.30579
75 4OAR 2S0 4.13223
76 1SR7 MOF 4.13223
77 4UP4 GAL NAG 4.13223
78 3ZQE DXC 4.13223
79 3O01 DXC 4.13223
80 4IGH 1EA 4.13223
81 4IGH FMN 4.13223
82 4IGH ORO 4.13223
83 1EU1 MGD 4.13223
84 2Z7I 742 4.13223
85 5GWT NAD 4.13223
86 2PEL LBT 4.13223
87 2PEL LAT 4.13223
88 3NB0 G6P 4.13223
89 4D57 ARG AMP 4.13223
90 5GWT SIN 4.13223
91 4NBT NAD 4.13223
92 3H78 BE2 4.13223
93 2GMH UQ5 4.13223
94 3X01 AMP 4.13223
95 5C5H 4YB 4.13223
96 1WUW TSU 4.44444
97 3KDU NKS 4.95868
98 4TQK NAG 4.95868
99 4YDQ HFG 4.95868
100 4YDQ ANP 4.95868
101 4FN4 NAD 4.95868
102 1VL8 NAP 4.95868
103 3OTI C0T 4.95868
104 2VAR ANP 4.95868
105 3AY6 NAI 4.95868
106 3AY6 BGC 4.95868
107 2R42 FPS 4.95868
108 3FEI CTM 4.95868
109 2WTN FER 4.95868
110 3ZNN 4WL 4.95868
111 3ZNN FAD 4.95868
112 2OFV 242 4.95868
113 1YKI NFZ 4.95868
114 5F7R GLC GLC 4.95868
115 1NVM NAD 4.95868
116 4PVV HO4 4.95868
117 3FAL REA 4.95868
118 1TMX HGX 4.95868
119 3AFN NAP 4.95868
120 2R75 01G 4.95868
121 4XB4 45D 4.95868
122 3EZ2 ADP 4.95868
123 1GEG NAD 4.95868
124 4POJ 2VP 4.95868
125 6BA2 7KM 4.95868
126 1V97 MTE 4.95868
127 2JAP NDP 4.95868
128 1TV5 N8E 4.96614
129 4TV1 36M 5.78512
130 3TDC 0EU 5.78512
131 2BJ4 OHT 5.78512
132 2QE4 JJ3 5.78512
133 5AAV GW5 5.78512
134 4RW3 SHV 5.78512
135 4YAG NAI 5.78512
136 4MGA 27L 5.78512
137 4V3I ASP LEU THR ARG PRO 5.78512
138 6BKA FMN 5.78512
139 4OIV XX9 5.78512
140 4EU7 CIT 5.78512
141 6DIO CIT 5.78512
142 3N7H DE3 5.78512
143 4EU7 COA 5.78512
144 4D42 W0I 5.78512
145 4D42 NAP 5.78512
146 4O0L NDP 5.78512
147 3W54 RNB 5.78512
148 1OFZ FUL 5.78512
149 1OFZ FUC 5.78512
150 3D78 NBB 5.88235
151 1H8G CHT 6.31579
152 2Q2Y MKR 6.61157
153 2Q2Y ADP 6.61157
154 3EYK EYK 6.61157
155 1ZGS XMM 6.61157
156 4IA6 EIC 6.61157
157 2E2R 2OH 6.61157
158 4Q4K FMN 6.61157
159 4LPG 1MV 6.61157
160 5LX9 OLB 6.61157
161 1XCL SAH 6.61157
162 3E85 BSU 6.61157
163 5DYO FLU 6.61157
164 1XG5 NAP 6.61157
165 3V49 PK0 6.61157
166 2JLD AG1 6.61157
167 6F9Q NAD 6.61157
168 2DKN NAI 6.61157
169 3UR0 SVR 6.61157
170 4L1F COS 6.61157
171 2WZV FMN 6.61157
172 5NC1 NAG 6.61157
173 5XH2 NPO 6.61157
174 2AX9 BHM 6.61157
175 2ZX2 RAM 6.61157
176 2H7C COA 6.61157
177 4I67 G G G RPC 6.89655
178 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 7.14286
179 2I0G I0G 7.43802
180 5LWY OLB 7.43802
181 1JNR FAD 7.43802
182 5E7V M7E 7.43802
183 5LGA 6VH 7.43802
184 3CQD ATP 7.43802
185 4CQM NAP 7.43802
186 1J78 OLA 7.43802
187 1H5Q NAP 7.43802
188 2YJD YJD 7.43802
189 4EN4 GT0 7.43802
190 4EN4 GT1 7.43802
191 4EN4 ATP 7.43802
192 5HCY 60D 7.43802
193 2C91 NAP 7.43802
194 1U3R 338 7.43802
195 2C3H GLC GLC 8.16327
196 1M2Z BOG 8.26446
197 5OFW 9TW 8.26446
198 4P6X HCY 8.26446
199 3ZOK GLY 8.26446
200 4R38 RBF 8.26446
201 2EIX FAD 8.26446
202 4WUJ FMN 8.26446
203 4MOB COA 8.26446
204 5DM1 5D7 8.26446
205 2JHP GUN 9.09091
206 4ORM 2V6 9.09091
207 4ORM FMN 9.09091
208 4ORM ORO 9.09091
209 4YSX E23 9.09091
210 5BWD FUM 9.09091
211 4B7P 9UN 9.09091
212 3EWK FAD 9.91736
213 5IXK 6EW 9.91736
214 5BQI GSH 9.91736
215 5BQI 4UL 9.91736
216 2BP1 NDP 9.91736
217 3KMZ EQO 10.7438
218 1DKF BMS 10.7438
219 5WUW NAP 10.7438
220 2XSU PIE 10.7438
221 4PGK Y69 10.7438
222 3VRY B43 10.7438
223 5FBN 5WF 10.7438
224 1KPH 10A 10.7438
225 1KPG 16A 10.7438
226 3AD8 NAD 11.1111
227 5WL1 CUY 11.5702
228 5WL1 D3D 11.5702
229 6BR8 6OU 11.5702
230 3OKI OKI 11.5702
231 3RUU 37G 11.5702
232 3DCT 064 11.5702
233 1FX8 BOG 11.5702
234 4QWT ACD 11.5702
235 4M73 M72 11.5702
236 4M73 SAH 11.5702
237 3KJQ B94 11.5789
238 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 12.3967
239 6CI9 NAP 12.3967
240 5F2T PLM 12.3967
241 2WOR 2AN 13
242 3VRV YSD 13.2231
243 3QCP FAD 13.2231
244 5OCG 9R5 13.2231
245 6C0B MLI 13.2231
246 6FA4 D1W 13.2231
247 4OGQ 7PH 14.0496
248 5ZCO TGL 14.0496
249 3ORF NAD 14.0496
250 2JJK R15 14.876
251 4ZBR DIF 14.876
252 4ZBR NPS 14.876
253 4LY9 1YY 14.876
254 1NJF AGS 14.876
255 1NJF ADP 14.876
256 1DB1 VDX 14.876
257 3ZLR X0B 15.7025
258 5A4W QCT 15.7025
259 4ITH RCM 15.7025
260 5O2D 9HH 15.7025
261 5OSW DIU 16.5289
262 5OSW AE4 16.5289
263 1G0N NDP 16.5289
264 1OQC FAD 17.3554
265 1GNI OLA 18.1818
266 3B8I OXL 18.1818
267 1XHL NDP 18.1818
268 5H4S RAM 19.8347
269 3QKD HI0 20.6612
270 3WGT QSC 21.4876
271 3WGT FAD 21.4876
272 1FM9 570 24
273 3BEJ MUF 24
274 1FM9 9CR 24
275 1K7L 544 28.5714
276 2NPA MMB 40
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