Receptor
PDB id Resolution Class Description Source Keywords
2B96 1.7 Å EC: 3.1.1.4 THIRD CALCIUM ION FOUND IN AN INHIBITOR BOUND PHOSPHOLIPASE A2 BOS TAURUS ALPHA HELIX BETA SHEET TRIPLE MUTANT ANISIC ACID HYDROLASE
Ref.: THIRD CALCIUM ION FOUND IN AN INHIBITOR BOUND PHOSPHOLIPASE A2 ACTA CRYSTALLOGR.,SECT.D V. 62 392 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ANN A:501;
Valid;
none;
submit data
152.147 C8 H8 O3 COc1c...
CA A:124;
A:125;
A:126;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
CL A:127;
Invalid;
none;
submit data
35.453 Cl [Cl-]
TRS A:601;
A:602;
A:603;
A:604;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2B96 1.7 Å EC: 3.1.1.4 THIRD CALCIUM ION FOUND IN AN INHIBITOR BOUND PHOSPHOLIPASE A2 BOS TAURUS ALPHA HELIX BETA SHEET TRIPLE MUTANT ANISIC ACID HYDROLASE
Ref.: THIRD CALCIUM ION FOUND IN AN INHIBITOR BOUND PHOSPHOLIPASE A2 ACTA CRYSTALLOGR.,SECT.D V. 62 392 2006
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 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....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 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....
9 2B04 - CHO C26 H43 N O5 C[C@H](CCC....
10 2B00 - GCH C26 H43 N O6 C[C@H](CCC....
11 5P2P - DHG C20 H42 N O6 P CCCCCCCCCC....
12 3O4M - CAQ C6 H6 O2 c1ccc(c(c1....
13 2B03 - TUD C26 H45 N O6 S C[C@H](CCC....
14 1L8S - LPE C26 H57 N O6 P CCCCCCCCCC....
15 1FXF - MJI C22 H44 F3 O6 P CCCCCCCCCC....
16 1FX9 - MJI C22 H44 F3 O6 P CCCCCCCCCC....
17 1OXR Kd = 0.00000145 M AIN C9 H8 O4 CC(=O)Oc1c....
18 2WQ5 Kd = 180 uM MIY C23 H27 N3 O7 CN(C)c1ccc....
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: ANN; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 ANN 1 1
2 5O6 0.513514 0.818182
3 4MA 0.483871 0.611111
4 PHB 0.451613 0.789474
5 TWO 0.421053 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2B96; Ligand: ANN; Similar sites found: 28
This union binding pocket(no: 1) in the query (biounit: 2b96.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5V4R MGT 0.001323 0.48051 None
2 4WG0 CHD 0.003146 0.45439 None
3 2FP2 TSA 0.001317 0.41844 None
4 4XNV BUR 0.009104 0.4334 1.62602
5 5UC9 MYR 0.01725 0.41639 1.62602
6 2OBF F83 0.01559 0.40663 2.43902
7 3SQP 3J8 0.01123 0.4293 4.06504
8 3OKI OKI 0.006739 0.4203 4.06504
9 1EM6 CP4 0.03221 0.41815 4.06504
10 2E2R 2OH 0.007747 0.41226 4.06504
11 5EK3 5PK 0.02127 0.40331 4.06504
12 5L2J 70E 0.03795 0.4026 4.06504
13 5L2J 6UL 0.03591 0.4026 4.06504
14 5OCA 9QZ 0.008921 0.45076 4.87805
15 1PZO CBT 0.01385 0.40522 4.87805
16 5N18 8HZ 0.02851 0.40183 5.50459
17 2A1L PCW 0.0185 0.40324 5.69106
18 2POC UD1 0.01671 0.4086 6.50407
19 2Z7I 742 0.04037 0.40186 6.50407
20 1WUW TSU 0.02212 0.40488 6.66667
21 4P6X HCY 0.008208 0.40881 7.31707
22 3E3U NVC 0.01197 0.40383 8.13008
23 2XXP DSL 0.01867 0.4186 8.94309
24 4RW3 PLM 0.03347 0.42489 9.7561
25 3JUT GTQ 0.005597 0.41118 12.1951
26 3WYJ H78 0.02141 0.41337 13.0081
27 4OAS 2SW 0.007966 0.40135 16.6667
28 5XNA SHV 0.03232 0.40597 24.3902
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