Receptor
PDB id Resolution Class Description Source Keywords
2B03 2.3 Å EC: 3.1.1.4 CRYSTAL STRUCTURE OF PORCINE PANCREATIC PHOSPHOLIPASE A2 IN WITH TAUROCHENODEOXYCHOLATE SUS SCROFA BILE SALT TAUROCHENODEOXYCHOLATE CARBOXY ESTER HYDROLASE PANCREATIC ENZYME HYDROLASE
Ref.: STRUCTURAL BASIS FOR BILE SALT INHIBITION OF PANCRE PHOSPHOLIPASE A2. J.MOL.BIOL. V. 369 439 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:125;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
TUD A:126;
Valid;
none;
submit data
499.704 C26 H45 N O6 S C[C@H...
View in 3D viewer
90% Homology Family
Leader
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
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 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 (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: TUD; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 TUD 1 1
2 5D5 1 1
3 CHO 0.761364 0.657143
4 TCH 0.653061 0.985075
5 7CW 0.648148 0.620253
6 6SB 0.548077 1
7 1N7 0.491667 0.846154
8 GCH 0.485981 0.657143
9 CPS 0.483051 0.842105
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1HN4; Ligand: MJI; Similar sites found: 77
This union binding pocket(no: 1) in the query (biounit: 1hn4.bio1) has 65 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4F4S EFO 0.0142 0.4546 None
2 4WG0 CHD 0.02764 0.43971 None
3 2GND MAN 0.03686 0.4313 None
4 2PHR MAN MAN BMA MAN 0.03083 0.43121 None
5 2CB8 MYA 0.04096 0.43099 None
6 2GND MAN MMA 0.0365 0.43096 None
7 2PHR MAN MAN 0.04016 0.42855 None
8 2PHW MAN MAN 0.04068 0.42823 None
9 1Q8S MAN MMA 0.0428 0.42573 None
10 1N71 COA 0.01856 0.41972 None
11 4LWU 20U 0.03892 0.41524 None
12 2UXI G50 0.02935 0.41272 None
13 3OGN 3OG 0.03841 0.40962 None
14 4UCC ZKW 0.04629 0.42345 1.52672
15 2PR5 FMN 0.03284 0.41029 1.52672
16 5DKK FMN 0.04014 0.40592 1.52672
17 5V4R MGT 0.01088 0.46576 2.29008
18 2HJ3 FAD 0.03371 0.40451 2.4
19 3KU0 ADE 0.01582 0.45602 3.05344
20 5CQG 55C 0.01587 0.44405 3.05344
21 4MG8 27J 0.01163 0.44291 3.05344
22 1GEG GLC 0.02325 0.44132 3.05344
23 3R9V DXC 0.00723 0.44101 3.05344
24 5CHR 4NC 0.04448 0.42775 3.05344
25 1HSR BHO 0.04338 0.41099 3.05344
26 1TV5 N8E 0.01641 0.45101 3.81679
27 5N53 8NB 0.0258 0.44119 3.81679
28 5OFW 9TW 0.02451 0.44067 3.81679
29 5VRH OLB 0.03905 0.43182 3.81679
30 5N1X 8HH 0.02504 0.46961 4.23729
31 1NF8 BOG 0.01271 0.46492 4.58015
32 5DXE EST 0.005062 0.46181 4.58015
33 1J78 OLA 0.02029 0.46008 4.58015
34 2XN5 FUN 0.02269 0.43479 4.58015
35 1WS1 BB2 0.03995 0.41162 4.58015
36 5GUE GGS 0.02825 0.4082 4.58015
37 4RW3 PLM 0.01546 0.48715 5.34351
38 4TUZ 36J 0.006103 0.46167 5.34351
39 5HYR EST 0.005191 0.46124 5.34351
40 4MGD 27N 0.009519 0.44746 5.34351
41 5DX3 EST 0.02895 0.42541 5.34351
42 3P7N FMN 0.02227 0.41869 5.34351
43 3GQT UFO 0.04881 0.4131 5.34351
44 5HCV 60R 0.02465 0.40604 5.34351
45 5UGW GSH 0.006638 0.49018 6.10687
46 5LX9 OLB 0.004692 0.46353 6.10687
47 5LWY OLB 0.01614 0.43543 6.10687
48 2GSR GTS 0.04592 0.42139 6.10687
49 1G27 BB1 0.04211 0.40488 6.10687
50 4HBM 0Y7 0.04128 0.41088 6.66667
51 3W54 RNB 0.03614 0.41097 6.87023
52 2QES ADE 0.004915 0.48689 7.63359
53 3LE7 ADE 0.006847 0.47518 7.63359
54 1M2Z BOG 0.03006 0.45629 7.63359
55 1U3R 338 0.007193 0.44641 7.63359
56 2YJD YJD 0.01443 0.4345 7.63359
57 1LQY BB2 0.01309 0.43333 7.63359
58 1R6N 434 0.0313 0.43294 7.63359
59 2WKQ FMN 0.0369 0.40776 7.63359
60 2VWA PTY 0.03198 0.43892 7.92079
61 4OAS 2SW 0.02953 0.41259 8.33333
62 5D1R 56S 0.0105 0.44908 8.39695
63 1QY8 RDI 0.01725 0.43051 8.39695
64 3E3U NVC 0.02212 0.42823 8.39695
65 3RY9 1CA 0.03831 0.40968 10.687
66 4M8E 29V 0.0165 0.41669 11.4504
67 4E2J MOF 0.03534 0.40352 11.4504
68 4WUJ FMN 0.04652 0.4027 11.4504
69 5NE2 DGL 0.02496 0.4302 14.5038
70 4OKD GLC GLC GLC 0.04373 0.42931 14.5038
71 5OCA 9QZ 0.02023 0.45393 15.2672
72 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.04518 0.43832 15.2672
73 5AEW BNL 0.04297 0.42684 19.084
74 3RV5 DXC 0.001734 0.42402 19.1011
75 5JF2 SF7 0.009944 0.43604 20.6107
76 3G6N MET ALA SER 0.03758 0.43023 25.9542
77 5K53 STE 0.008131 0.43712 35.8779
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