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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 16 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 (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: ANN; Similar ligands found: 6
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 U4J 0.431818 0.857143
6 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 with APoc: 120
This union binding pocket(no: 1) in the query (biounit: 2b96.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 5X80 SAL None
3 1NU4 MLA None
4 1UO5 PIH None
5 2V57 PRL None
6 1XZ3 ICF None
7 1UO4 PIH None
8 2C3H GLC GLC None
9 1G5N UAP SGN IDS SGN None
10 4PVR ASP None
11 5IF4 6AK None
12 2GBB CIT None
13 5HW4 SAM None
14 3KP6 SAL None
15 4B7P 9UN None
16 3ZO7 K6H None
17 6BOC EU7 None
18 3LCV SAM None
19 1C9K 5GP None
20 1DTL BEP None
21 4XNV BUR 1.62602
22 4MRP GSH 1.62602
23 3AQT RCO 1.62602
24 1SQL GUN 1.62602
25 1RL4 BRR 1.62602
26 2CYB TYR 1.62602
27 3KYQ DPV 2.43902
28 5YRG BGC GLC 2.43902
29 2HZL PYR 2.43902
30 5YRJ BGC GLC 2.43902
31 3RMK BML 2.43902
32 1QCI ADE 2.43902
33 3M3E GAL A2G NPO 2.43902
34 1GVF PGH 2.43902
35 3O01 DXC 3.25203
36 1ZED PNP 3.25203
37 1VKF CIT 3.25203
38 5X3R 7Y3 3.25203
39 3K7S R52 3.25203
40 6GBV FMN 3.25203
41 1LNX URI 3.7037
42 5Z3I ADE 4.06504
43 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 4.06504
44 3EJW PAV 4.06504
45 4O4Z N2O 4.06504
46 1ONI BEZ 4.06504
47 4URG C2E 4.06504
48 5WL1 D3D 4.06504
49 5WL1 CUY 4.06504
50 4YC9 4C1 4.06504
51 2VDY HCY 4.87805
52 5OLK DTP 4.87805
53 2XN3 ID8 4.87805
54 6CB2 OLC 4.87805
55 6MVU K4V 4.87805
56 3W5N RAM 4.87805
57 1XX4 BAM 4.87805
58 3SFI 3SF 4.87805
59 4DR9 BB2 4.87805
60 5N18 8HZ 5.50459
61 2HFK E4H 5.64263
62 5E58 CPZ 5.69106
63 4MGA 27L 5.69106
64 5IM3 DTP 5.69106
65 1N8V BDD 6.25
66 6BVK EAV 6.50407
67 6BVM EBV 6.50407
68 6BVI EC4 6.50407
69 2GN3 MAN 6.50407
70 6BVL EBY 6.50407
71 6BVJ EAS 6.50407
72 5DYO FLU 6.50407
73 2GNB MAN 6.50407
74 2POC UD1 6.50407
75 3LLZ GAL NGA 6.50407
76 1ZDQ MSM 6.50407
77 6GMN F4E 6.50407
78 3BP1 GUN 6.50407
79 1M26 GAL A2G 6.50407
80 6D5H FV7 6.50407
81 1WUW TSU 6.66667
82 6BTN E8M 7.31707
83 3T95 PAV 7.31707
84 1ECM TSA 7.33945
85 2QQC AG2 7.54717
86 1MT1 AG2 7.69231
87 1N13 AG2 7.69231
88 3KU0 ADE 8.13008
89 1R6N 434 8.13008
90 4K90 MLA 8.13008
91 3NB0 G6P 8.13008
92 5LX9 OLB 8.13008
93 3DSK T25 8.13008
94 4PGK Y69 8.13008
95 1T0S BML 8.13953
96 1MID LAP 8.79121
97 1J1R ADE 8.94309
98 5C1M OLC 8.94309
99 3MCT 3MC 8.94309
100 2QES ADE 9.7561
101 2ATJ BHO 9.7561
102 5XSS XYP 9.7561
103 4OKD GLC GLC GLC 10.5691
104 2Y69 CHD 11.1111
105 4IA6 EIC 11.3821
106 3EYK EYK 12.1951
107 3K1X DBX 12.1951
108 3HP9 CF1 12.1951
109 2DHC DCE 12.1951
110 4RPM HXC 13.0081
111 3LE7 ADE 13.8211
112 1M2T ADE 14.6341
113 5MDH MAK 14.6341
114 5ZCO CHD 14.8936
115 5Z84 CHD 14.8936
116 5W97 CHD 14.8936
117 2UW1 GVM 15.4472
118 1RV1 IMZ 20
119 1J78 OLA 21.1382
120 4BVA T3 21.9512
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