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Receptor
PDB id Resolution Class Description Source Keywords
1HN4 1.5 Å EC: 3.1.1.4 PROPHOSPHOLIPASE A2 DIMER COMPLEXED WITH MJ33, SULFATE, AND CALCIUM SUS SCROFA HYDROLASE ENZYME CARBOXYLIC ESTER HYDROLASE DIMER SULFATE BINDING INHIBITOR BINDING
Ref.: THE BASIS FOR K(CAT) IMPAIRMENT IN PROPHOSPHOLIPASE A(2) FROM THE ANION-ASSISTED DIMER STRUCTURE. BIOCHEMISTRY V. 40 11411 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:290;
B:291;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
MJI A:397;
Valid;
none;
Kd = 0.15 mM
492.55 C22 H44 F3 O6 P CCCCC...
SO4 A:392;
A:396;
B:393;
B:394;
B:395;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QLM 2.5 Å EC: 3.1.1.4 CRYSTAL STRUCTURE OF PORCINE PANCREATIC PHOSPHOLIPASE A2 IN WITH N-HEXADECANOIC ACID SUS SCROFA HYDROLASE PLA2 PANCREATIC ENZYME PALMITIC ACID BINDING
Ref.: ANTI-INFLAMMATORY PROPERTY OF N-HEXADECANOIC ACID: STRUCTURAL EVIDENCE AND KINETIC ASSESSMENT. CHEM.BIOL.DRUG DES. 2012
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 2AZY - CHD C24 H40 O5 C[C@H](CCC....
2 1HN4 Kd = 0.15 mM MJI C22 H44 F3 O6 P CCCCCCCCCC....
3 2B01 - TUD C26 H45 N O6 S C[C@H](CCC....
4 1Y6O - MJI C22 H44 F3 O6 P CCCCCCCCCC....
5 2AZZ - TCH C26 H45 N O7 S C[C@H](CCC....
6 2B04 - CHO C26 H43 N O5 C[C@H](CCC....
7 2B00 - GCH C26 H43 N O6 C[C@H](CCC....
8 5P2P - DHG C20 H42 N O6 P CCCCCCCCCC....
9 3O4M - CAQ C6 H6 O2 c1ccc(c(c1....
10 2B03 - TUD C26 H45 N O6 S C[C@H](CCC....
11 1L8S - LPE C26 H57 N O6 P CCCCCCCCCC....
12 1FXF - MJI C22 H44 F3 O6 P CCCCCCCCCC....
13 1FX9 - MJI C22 H44 F3 O6 P CCCCCCCCCC....
14 3QLM Ki = 15.8 uM PLM C16 H32 O2 CCCCCCCCCC....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1FDK - GLE C16 H32 F3 O6 P CCCCCCCCCC....
2 1MKV - GEL C20 H45 N O8 P2 CCCCCCCCOC....
3 2B96 - ANN C8 H8 O3 COc1ccc(cc....
4 2AZY - CHD C24 H40 O5 C[C@H](CCC....
5 1HN4 Kd = 0.15 mM MJI C22 H44 F3 O6 P CCCCCCCCCC....
6 2B01 - TUD C26 H45 N O6 S C[C@H](CCC....
7 1Y6O - MJI C22 H44 F3 O6 P CCCCCCCCCC....
8 2AZZ - TCH C26 H45 N O7 S C[C@H](CCC....
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: MJI; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 MJI 1 1
2 GLE 1 1
3 GEL 0.435897 0.703704
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3QLM; Ligand: PLM; Similar sites found with APoc: 195
This union binding pocket(no: 1) in the query (biounit: 3qlm.bio1) has 65 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 1NU4 MLA None
3 1UO5 PIH None
4 1MRH FMC None
5 2GBB CIT None
6 1MT1 AG2 None
7 3KYQ DPV None
8 2D2F ADP None
9 3KIF GDL None
10 6CB2 OLC None
11 2QQC AG2 None
12 1UO4 PIH None
13 2IBN I1N None
14 2QQD AG2 None
15 1N13 AG2 None
16 1DTL BEP None
17 4LWU 20U None
18 5IXB LGA None
19 3P9T TCL None
20 2VQZ MGT None
21 4U0S ADP None
22 4MRP GSH 1.6129
23 4XNV BUR 1.6129
24 3GD8 GOL 1.6129
25 4UCC ZKW 1.6129
26 4P87 4NP 1.6129
27 2PR5 FMN 1.6129
28 2C3Q GTX 1.6129
29 2Z6D FMN 1.6129
30 43CA NPO 1.7094
31 3KO0 TFP 1.9802
32 4DDY DN6 2.41935
33 5V4R MGT 2.41935
34 3G58 988 2.41935
35 5YRL GLC GLC 2.41935
36 1UCD U5P 2.41935
37 6CEP OXM 2.41935
38 5KAU RHQ 2.41935
39 5UC9 MYR 2.41935
40 5YRF GLC GLC 2.41935
41 5EEH P9P 2.41935
42 5MTE BB2 2.41935
43 4EKQ NPO 2.41935
44 4XUB 43D 2.5641
45 3KU0 ADE 3.22581
46 1GEG GLC 3.22581
47 3R9V DXC 3.22581
48 3BP1 GUN 3.22581
49 1XZ3 ICF 3.22581
50 3A06 FOM 3.22581
51 3CHT 4NB 3.22581
52 5CQG 55C 3.22581
53 5N6N SUC 3.22581
54 1N4K I3P 3.22581
55 4K10 NI9 3.22581
56 1ZED PNP 3.22581
57 1FHX 4IP 3.22581
58 5LJW ANP 3.22581
59 4S1D 41M 3.22581
60 2VN9 GVD 3.22581
61 2BHW NEX 3.22581
62 5TVI O8N 3.26087
63 2XRH NIO 4
64 4WOE 3S5 4.03226
65 3EYK EYK 4.03226
66 1TV5 N8E 4.03226
67 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 4.03226
68 3AI3 SOE 4.03226
69 2V0U FMN 4.03226
70 5SVV FMN 4.03226
71 1YFS ALA 4.03226
72 1QH5 GSH 4.03226
73 1SO2 666 4.04762
74 3T2W BTN 4.09836
75 3DGY 2GP 4.12371
76 5N1X 8HH 4.23729
77 1J78 OLA 4.83871
78 2V7O DRN 4.83871
79 1M2W MTL 4.83871
80 4HE2 AMP 4.83871
81 2XN3 ID8 4.83871
82 5UV1 0FV 4.83871
83 2QYK NPV 4.83871
84 2Q8M AMP 4.83871
85 6BR8 PGV 4.83871
86 5I8G 69E 4.83871
87 5K0S 0OU 4.83871
88 2FDW D3G 4.83871
89 4UZI IMD 4.83871
90 5FH7 5XL 4.83871
91 5AZC PGT 5.64516
92 2V57 PRL 5.64516
93 4RW3 TDA 5.64516
94 4WGF HX2 5.64516
95 3ROE THM 5.64516
96 3W5N RAM 5.64516
97 4CUB GAL NAG 5.64516
98 5OCQ CIT 5.64516
99 4MGA 27L 5.64516
100 4NKW PLO 5.64516
101 5ZAI COA 5.64516
102 3P7N FMN 5.64516
103 4UBS DIF 5.64516
104 6DIO CIT 5.64516
105 1CT9 AMP 5.64516
106 4E70 N7I 5.64516
107 4TUZ 36J 5.64516
108 1ECM TSA 6.42202
109 5LX9 OLB 6.45161
110 3HP9 CF1 6.45161
111 1XMY ROL 6.45161
112 1XM4 PIL 6.45161
113 1QCI ADE 6.45161
114 1XMU ROF 6.45161
115 3G5K BB2 6.45161
116 2UYQ SAM 6.45161
117 4AFH L0B 6.45161
118 1ID0 ANP 6.45161
119 5DJT FMN 6.55738
120 5DJU FMN 6.55738
121 4HBM 0Y7 6.66667
122 3KP6 SAL 7.25806
123 1M2T ADE 7.25806
124 3NJQ NJQ 7.25806
125 2R09 4IP 7.25806
126 4OGN 2U5 7.61905
127 2QES ADE 8.06452
128 1R6N 434 8.06452
129 3LE7 ADE 8.06452
130 4IA6 EIC 8.06452
131 2J83 BAT 8.06452
132 2GWH PCI 8.06452
133 4J24 EST 8.06452
134 4DS8 A8S 8.06452
135 3HKW IX6 8.06452
136 1LQY BB2 8.06452
137 4OAS 2SW 8.33333
138 1MID LAP 8.79121
139 5MB4 NDG 8.87097
140 4KVL PLM 8.87097
141 4Z7X 3CX 8.87097
142 6GG9 FMN 8.87097
143 2Z6C FMN 8.87097
144 2O1V ADP 8.87097
145 1RV1 IMZ 9.41177
146 5DCH 1YO 9.67742
147 5X3R 7Y3 9.67742
148 5OLK DTP 9.67742
149 1P7T PYR 9.67742
150 4DD8 BAT 9.67742
151 6EYT NDG 9.67742
152 4RYV ZEA 10.4839
153 3RMK BML 10.4839
154 1T0S BML 10.4839
155 3T50 FMN 10.4839
156 4ARE FLC 10.4839
157 4IMG NGF 10.4839
158 6B04 C6J 10.4839
159 3B6C SDN 11.2903
160 5OSW DIU 11.2903
161 2FP2 TSA 11.2903
162 6H8S FSZ 11.2903
163 5VSM MET 11.2903
164 5IM3 DTP 12.0968
165 3DWB RDF 12.0968
166 3EVF GTA 12.0968
167 4GCZ FMN 12.0968
168 3NB0 G6P 12.9032
169 3O01 DXC 12.9032
170 5A4W QCT 12.9032
171 2BCG GER 13.7097
172 4Q0A 4OA 15.3226
173 5NE2 DGL 15.3226
174 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 16.129
175 3FSY SCA 16.129
176 1BRW URA 16.9355
177 5BRP PNG 16.9355
178 3K7S R52 16.9355
179 1TL2 NDG 16.9355
180 5FUS DAO 16.9355
181 1Q1Y BB2 17.7419
182 3KPE TM3 17.9487
183 3RV5 DXC 19.1011
184 4KAX 4IP 19.3548
185 1N8V BDD 19.6429
186 4OGQ 7PH 21.229
187 4OGQ SQD 21.229
188 5JF2 SF7 21.7742
189 2QJY UQ2 23.3871
190 5W97 CHD 23.4694
191 5ZCO CHD 23.4694
192 5ZCO PEK 23.4694
193 5ZCO PGV 23.4694
194 4WQ2 3SU 25.8065
195 1O5Q PYR 27.4194
Pocket No.: 2; Query (leader) PDB : 3QLM; Ligand: PLM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3qlm.bio1) has 65 residues
No: Leader PDB Ligand Sequence Similarity
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