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Receptor
PDB id Resolution Class Description Source Keywords
5G3N 1.8 Å EC: 3.1.1.4 DISCOVERY OF A NOVEL SECRETED PHOSPHOLIPASE A2 (SPLA2) INHIB HOMO SAPIENS HYDROLASE SPLA2 SECRETED PHOSPHOLIPASE A2 CARDIOVASCULAR INHIBITOR FRAGMENT
Ref.: DISCOVERY OF AZD2716: A NOVEL SECRETED PHOSPHOLIPAS (SPLA2) INHIBITOR FOR THE TREATMENT OF CORONARY ART DISEASE ACS MED.CHEM.LETT. V. 7 884 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
X28 B:1126;
A:1129;
Valid;
Valid;
none;
none;
ic50 = 0.012 uM
359.418 C23 H21 N O3 c1ccc...
CA B:198;
B:199;
A:199;
A:198;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
FMT A:1128;
B:1125;
Invalid;
Invalid;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5G3N 1.8 Å EC: 3.1.1.4 DISCOVERY OF A NOVEL SECRETED PHOSPHOLIPASE A2 (SPLA2) INHIB HOMO SAPIENS HYDROLASE SPLA2 SECRETED PHOSPHOLIPASE A2 CARDIOVASCULAR INHIBITOR FRAGMENT
Ref.: DISCOVERY OF AZD2716: A NOVEL SECRETED PHOSPHOLIPAS (SPLA2) INHIBITOR FOR THE TREATMENT OF CORONARY ART DISEASE ACS MED.CHEM.LETT. V. 7 884 2016
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1POE - GEL C20 H45 N O8 P2 CCCCCCCCOC....
2 1DB4 - 8IN C21 H25 N2 O5 P Cc1c(c2cc(....
3 1KQU - BR4 C25 H33 N O3 c1ccc(cc1)....
4 5G3N ic50 = 0.012 uM X28 C23 H21 N O3 c1ccc(cc1)....
5 1KVO ic50 = 0.013 uM OAP C31 H37 N O3 S c1ccc(cc1)....
6 1J1A ic50 = 0.029 uM BHP C31 H37 N O4 c1ccc(cc1)....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1POE - GEL C20 H45 N O8 P2 CCCCCCCCOC....
2 1DB4 - 8IN C21 H25 N2 O5 P Cc1c(c2cc(....
3 1KQU - BR4 C25 H33 N O3 c1ccc(cc1)....
4 5G3N ic50 = 0.012 uM X28 C23 H21 N O3 c1ccc(cc1)....
5 1KVO ic50 = 0.013 uM OAP C31 H37 N O3 S c1ccc(cc1)....
6 1J1A ic50 = 0.029 uM BHP C31 H37 N O4 c1ccc(cc1)....
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: X28; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 X28 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5G3N; Ligand: X28; Similar sites found with APoc: 208
This union binding pocket(no: 1) in the query (biounit: 5g3n.bio2) has 44 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 1NU4 MLA None
3 5NNT DPV None
4 1UO5 PIH None
5 5CHR 4NC None
6 3KP6 SAL None
7 1RV1 IMZ None
8 4UCC ZKW None
9 2V57 PRL None
10 5AZC PGT None
11 5NV9 SLB None
12 1LNX URI None
13 5XJ7 87O None
14 5ET3 60C None
15 2YVE MBT None
16 6BOC EU7 None
17 4DO1 ANN None
18 4LBP 1WG None
19 4F4S EFO None
20 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO None
21 4DXJ 0M9 None
22 1UO4 PIH None
23 2GBB CIT None
24 3WUR O4B None
25 3TL1 JRO None
26 3HP9 CF1 None
27 3ZO7 K6H None
28 4DNJ ANN None
29 1XX4 BAM None
30 6BOC RIM None
31 4HBM 0Y7 None
32 1DTL BEP None
33 2PR5 FMN None
34 2HZL PYR 1.5748
35 3E3U NVC 1.5748
36 1RL4 BRR 1.5748
37 6FA4 D1W 1.5748
38 2OZ5 7XY 1.68919
39 1MID LAP 2.1978
40 3E70 GDP 2.3622
41 1R6N 434 2.3622
42 6BR8 PGV 2.3622
43 2VCN ISZ 2.3622
44 4PYW ACE THR THR ALA ILE NH2 2.3622
45 4XNV BUR 2.3622
46 1M2T ADE 2.3622
47 4U0S ADP 2.3622
48 3EWK FAD 2.3622
49 2A1L PCW 2.3622
50 3RMK BML 2.3622
51 3K7S R52 2.7933
52 6GG9 FMN 3.08642
53 5X80 SAL 3.125
54 2HHP FLC 3.14961
55 4QO5 NAG 3.14961
56 5X3R 7Y3 3.14961
57 3G58 988 3.14961
58 3KYQ DPV 3.14961
59 3B12 FAH 3.14961
60 1T0S BML 3.14961
61 5M37 9SZ 3.14961
62 5A0U CHT 3.14961
63 5M36 9SZ 3.14961
64 5AHN IMP 3.14961
65 5NG7 SER 3.14961
66 5MWE TCE 3.7037
67 5V4R MGT 3.93701
68 6H8S FSZ 3.93701
69 5IJJ I6P 3.93701
70 4QEK GLC 3.93701
71 1XMY ROL 3.93701
72 1G5N UAP SGN IDS SGN 3.93701
73 3NB0 G6P 3.93701
74 1N6B DMZ 3.93701
75 3KH5 AMP 3.93701
76 2Z7I 742 3.93701
77 1VKF CIT 3.93701
78 1XM4 PIL 3.93701
79 3HEE R5P 3.93701
80 1XMU ROF 3.93701
81 3KO0 TFP 3.9604
82 5C9J DAO 4.0404
83 1ECM TSA 4.58716
84 4OGQ 7PH 4.72441
85 2GWH PCI 4.72441
86 4OGQ 1O2 4.72441
87 2QCX PF1 4.72441
88 1I0B PEL 4.72441
89 5CX6 CDP 4.72441
90 5OLK DTP 4.72441
91 2QES ADE 4.72441
92 1XZ3 ICF 4.72441
93 2XN3 ID8 4.72441
94 5C1M OLC 4.72441
95 6BTN E8M 4.72441
96 2ATJ BHO 4.72441
97 2Q8G AZX 4.72441
98 5OD2 GLC 4.72441
99 2V95 HCY 4.72441
100 1TO9 HMH 4.72441
101 6GMN F4E 4.72441
102 6CS9 PIO 4.87805
103 4ZGM 32M 4.91803
104 1GEG GLC 5.51181
105 5Z3I ADE 5.51181
106 3LE7 ADE 5.51181
107 1ZED PNP 5.51181
108 4MGA 27L 5.51181
109 3R9V DXC 5.51181
110 4F06 PHB 5.51181
111 2UW1 GVM 5.51181
112 3X01 AMP 5.51181
113 3ROE THM 5.51181
114 3DLS ADP 5.51181
115 2FP2 TSA 5.51181
116 1Z6K OAA 5.51181
117 4LH7 NMN 5.51181
118 2V0U FMN 5.51181
119 4MA7 P2Z 5.51181
120 2WKQ FMN 5.51181
121 3F8C HT1 5.55556
122 3RV5 DXC 5.61798
123 5W7B MYR 5.67376
124 5W97 CHD 5.88235
125 5Z84 CHD 5.88235
126 5ZCO CHD 5.88235
127 5ZCO PGV 5.88235
128 2VDY HCY 6.29921
129 3BJC WAN 6.29921
130 4M6T SAM 6.29921
131 4OJP MAL 6.29921
132 3P9T TCL 6.29921
133 4COL DTP 6.29921
134 5N26 CPT 6.29921
135 4HE2 AMP 6.29921
136 3SCM LGN 6.29921
137 1VEM GLC GLC 6.29921
138 6EVN PRO PRO GLY PRO ALA GLY PRO PRO GLY 6.86275
139 3AQT RCO 7.08661
140 3SQP 3J8 7.08661
141 6CGN DA 7.08661
142 5OSW DIU 7.08661
143 2CYB TYR 7.08661
144 3EJW PAV 7.08661
145 2G3F IZC 7.08661
146 2Y69 CHD 7.5
147 5TVI O8N 7.6087
148 4WGF HX2 7.87402
149 5LX9 OLB 7.87402
150 1GNI OLA 7.87402
151 4V3I ASP LEU THR ARG PRO 7.87402
152 4CIB 7UZ 7.87402
153 1KYA XYD 7.87402
154 5IM3 DTP 7.87402
155 3SHZ 5CO 7.87402
156 1UCD U5P 7.87402
157 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 8.66142
158 4MRP GSH 8.66142
159 2FDW D3G 8.66142
160 2HFK E4H 8.66142
161 3AI3 SOE 8.66142
162 4A38 BZS 8.66142
163 2DHC DCE 8.66142
164 5LWY OLB 9.34579
165 2BCG GER 9.44882
166 2D3N GLC GLC GLC 9.44882
167 6CS8 F9Y 9.44882
168 5YRM BGC GLC 9.44882
169 5VE5 GSH 9.44882
170 5NM7 GLY 9.44882
171 5YRF GLC GLC 9.44882
172 2ALG DAO 9.78261
173 2VWA PTY 9.90099
174 4IA6 EIC 10.2362
175 1M2Z BOG 10.2362
176 6BVI EC4 10.2362
177 6BVL EBY 10.2362
178 6BVJ EAS 10.2362
179 4K90 MLA 10.2362
180 5DYO FLU 10.2362
181 4DR9 BB2 10.2362
182 1KPG 16A 10.2362
183 4URX FK1 10.2362
184 2IDO TMP 10.2362
185 1KPH 10A 10.2362
186 1MT1 AG2 10.6195
187 1N13 AG2 10.6195
188 2QQD AG2 10.7143
189 2QQC AG2 10.7143
190 2GCG DGY 11.0236
191 4LHD GLY 11.811
192 1T3D CYS 12.5984
193 4LY9 1YY 12.5984
194 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 13.3858
195 5UGW GSH 14.1732
196 3SFI 3SF 14.9606
197 4RHP PEF 14.9606
198 5NTP 98E 15.748
199 1JQY A32 16.5049
200 5OCA 9QZ 16.5354
201 3KU0 ADE 17.3228
202 5KAU RHQ 17.5758
203 1NF8 BOG 18.1102
204 2B56 U5P 19.685
205 1Q7E MET 20.4724
206 5O4J SAH 22.0472
207 5O4J 9KH 22.0472
208 2ZCQ B65 25.9843
Pocket No.: 2; Query (leader) PDB : 5G3N; Ligand: X28; Similar sites found with APoc: 34
This union binding pocket(no: 2) in the query (biounit: 5g3n.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
1 4XU6 TDA None
2 2O1C PPV None
3 4V2O CLQ None
4 4EVQ PHB None
5 2OBD PCW None
6 5KAX RHQ 3.14961
7 5U97 PIT 3.14961
8 5N53 8NB 3.93701
9 5OFW 9TW 3.93701
10 4PVR ASP 3.93701
11 3G08 FEE 4.0404
12 4OGQ UMQ 4.72441
13 1FX8 BOG 4.72441
14 4E70 N7I 5.51181
15 5V3Y 5V8 5.51181
16 5I8F ML1 5.51181
17 2P4Y C03 5.51181
18 2DYR PGV 5.88235
19 3O01 DXC 6.29921
20 5MDH MAK 6.29921
21 6FS0 E4W 6.29921
22 1SDW IYT 6.29921
23 1EM6 CP4 7.08661
24 2YLD CMO 7.08661
25 5TVI MYR 7.6087
26 1IYB 5GP 7.87402
27 4Z3X MTE 7.87402
28 4Z3X 4KX 7.87402
29 3V78 ET 8.66142
30 5YRL GLC GLC 9.44882
31 5LJW ANP 9.44882
32 4DS8 A8S 10.2362
33 4LY9 S6P 12.5984
34 5MTE BB2 32.2835
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