Receptor
PDB id Resolution Class Description Source Keywords
1VYF 1.85 Å NON-ENZYME: TRANSPORT SCHISTOSOMA MANSONI FATTY ACID BINDING PROTEIN IN COMPLEX WITH OLEIC ACID SCHISTOSOMA MANSONI FATTY ACID BINDING PROTEIN TRANSPORT PROTEIN
Ref.: SCHISTOSOMA MANSONI FATTY ACID BINDING PROTEIN: SPECIFICITY AND FUNCTIONAL CONTROL AS REVEALED BY CRYSTALLOGRAPHIC STRUCTURE BIOCHEMISTRY V. 43 13000 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OLA A:1134;
Valid;
none;
Kd = 9 nM
282.461 C18 H34 O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1VYF 1.85 Å NON-ENZYME: TRANSPORT SCHISTOSOMA MANSONI FATTY ACID BINDING PROTEIN IN COMPLEX WITH OLEIC ACID SCHISTOSOMA MANSONI FATTY ACID BINDING PROTEIN TRANSPORT PROTEIN
Ref.: SCHISTOSOMA MANSONI FATTY ACID BINDING PROTEIN: SPECIFICITY AND FUNCTIONAL CONTROL AS REVEALED BY CRYSTALLOGRAPHIC STRUCTURE BIOCHEMISTRY V. 43 13000 2004
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 1VYF Kd = 9 nM OLA C18 H34 O2 CCCCCCCCC=....
2 1VYG Kd = 10 nM ACD C20 H32 O2 CCCCCC=C/C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 1VYF Kd = 9 nM OLA C18 H34 O2 CCCCCCCCC=....
2 1VYG Kd = 10 nM ACD C20 H32 O2 CCCCCC=C/C....
50% Homology Family (104)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 1G74 Kd = 0.3 uM OLA C18 H34 O2 CCCCCCCCC=....
2 3FR5 ic50 = 0.069 uM I4A C22 H22 N2 O3 c1cc(cc(c1....
3 1LIE - PPI C3 H6 O2 CCC(=O)O
4 3FR4 ic50 = 0.049 uM F8A C21 H18 F3 N O2 c1ccc(c(c1....
5 2HNX - PLM C16 H32 O2 CCCCCCCCCC....
6 1ADL Kd = 4.4 uM ACD C20 H32 O2 CCCCCC=C/C....
7 5EDB Ki = 0.1 uM 5M8 C17 H12 Cl N O2 Cc1c(c(c2c....
8 1TOU ic50 = 1 uM B1V C12 H14 F3 N3 O2 S c1c(nc(nc1....
9 1LID - OLA C18 H34 O2 CCCCCCCCC=....
10 1LIF - STE C18 H36 O2 CCCCCCCCCC....
11 3JSQ - HNE C9 H16 O2 CCCCC[C@H]....
12 1TOW ic50 = 0.57 uM CRZ C16 H15 N O2 c1ccc2c(c1....
13 5EDC Ki = 0.022 uM 5M7 C21 H19 Cl N2 O2 c1ccc(cc1)....
14 5HZ8 Ki = 0.016 uM 65Z C21 H18 Cl2 N2 O2 c1ccc(cc1)....
15 3HK1 Ki = 0.67 uM B64 C14 H11 N O5 S2 COC(=O)c1c....
16 1LIC - PPI C3 H6 O2 CCC(=O)O
17 2NNQ Ki < 2 nM T4B C31 H26 N2 O3 CCc1c(c(nn....
18 3FR2 ic50 = 0.59 uM 8CA C20 H19 N O2 c1ccc(cc1)....
19 2ANS Kd = 1.2 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
20 5HZ6 Ki = 0.016 uM 65Y C22 H22 Cl N O2 CC(C)c1ccc....
21 5L8N Kd = 31 uM 6RQ C9 H11 N3 Cc1cc2c(cc....
22 3WBG - 2AN C16 H13 N O3 S c1ccc(cc1)....
23 5HZ5 Ki = 0.086 uM 65X C21 H19 Cl N6 c1ccc(cc1)....
24 5UR9 Ki = 0.9 uM 8KS C28 H22 O4 c1ccc(cc1)....
25 1B56 - PLM C16 H32 O2 CCCCCCCCCC....
26 5D4A - 57Q C17 H15 N O2 c1ccc(cc1)....
27 5D47 Ki = 0.1 uM L19 C26 H24 N2 O3 COc1cnccc1....
28 5D48 Ki = 0.03 uM L96 C28 H31 N3 O3 Cc1c(c(n[n....
29 5D45 Ki = 0.12 uM 57P C26 H23 N O2 c1ccc(cc1)....
30 5URA Ki = 0.4 uM 8KS C28 H22 O4 c1ccc(cc1)....
31 1FDQ Kd = 53.4 nM HXA C22 H32 O2 CCC=C/CC=C....
32 2G78 - REA C20 H28 O2 CC1=C(C(CC....
33 2CBS Ki = 6 nM R13 C23 H30 O2 CC(=C/C(=O....
34 1CBS - REA C20 H28 O2 CC1=C(C(CC....
35 2FR3 Kd = 2 nM REA C20 H28 O2 CC1=C(C(CC....
36 3CWK Kd = 250 nM REA C20 H28 O2 CC1=C(C(CC....
37 3CBS Ki = 58 nM R12 C20 H24 O3 Cc1cc(c(c(....
38 2G79 Kd = 120 nM RET C20 H28 O CC1=C(C(CC....
39 2G7B - AZE C20 H30 CC=C(/C)C=....
40 1CBQ - RE9 C20 H28 O2 CC(=C/C(=O....
41 4TKB - DAO C12 H24 O2 CCCCCCCCCC....
42 4TJZ - DKA C10 H20 O2 CCCCCCCCCC....
43 1HMT Kd = 1.64 uM STE C18 H36 O2 CCCCCCCCCC....
44 4TKJ - PLM C16 H32 O2 CCCCCCCCCC....
45 5HZ9 Ki = 0.093 uM 5M8 C17 H12 Cl N O2 Cc1c(c(c2c....
46 4WBK - STE C18 H36 O2 CCCCCCCCCC....
47 3WVM - STE C18 H36 O2 CCCCCCCCCC....
48 4TKH - MYR C14 H28 O2 CCCCCCCCCC....
49 1HMR Kd = 0.28 uM ELA C18 H34 O2 CCCCCCCCC=....
50 1HMS Kd = 0.43 uM OLA C18 H34 O2 CCCCCCCCC=....
51 2HMB - PLM C16 H32 O2 CCCCCCCCCC....
52 3VG3 - PLM C16 H32 O2 CCCCCCCCCC....
53 3B2H - PLM C16 H32 O2 CCCCCCCCCC....
54 3B2K - PLM C16 H32 O2 CCCCCCCCCC....
55 3VG6 - PLM C16 H32 O2 CCCCCCCCCC....
56 3VG5 - PLM C16 H32 O2 CCCCCCCCCC....
57 3VG7 - PLM C16 H32 O2 CCCCCCCCCC....
58 3STM - PLM C16 H32 O2 CCCCCCCCCC....
59 3VG2 - PLM C16 H32 O2 CCCCCCCCCC....
60 3B2I - PLM C16 H32 O2 CCCCCCCCCC....
61 3B2L - PLM C16 H32 O2 CCCCCCCCCC....
62 3B2J - PLM C16 H32 O2 CCCCCCCCCC....
63 3VG4 - PLM C16 H32 O2 CCCCCCCCCC....
64 2WUT - PLM C16 H32 O2 CCCCCCCCCC....
65 4BVM - PLM C16 H32 O2 CCCCCCCCCC....
66 4D6B - PLM C16 H32 O2 CCCCCCCCCC....
67 5N4Q - PLM C16 H32 O2 CCCCCCCCCC....
68 4D6A - PLM C16 H32 O2 CCCCCCCCCC....
69 5N4P - PLM C16 H32 O2 CCCCCCCCCC....
70 5N4M - PLM C16 H32 O2 CCCCCCCCCC....
71 1OPB Kd = 50 nM RET C20 H28 O CC1=C(C(CC....
72 2Q9S - EIC C18 H32 O2 CCCCCC=C/C....
73 2QM9 Kd = 17 nM TDZ C24 H27 N O5 S Cc1c(c2c(c....
74 2QO4 - CHD C24 H40 O5 C[C@H](CCC....
75 2QO6 - CHD C24 H40 O5 C[C@H](CCC....
76 2QO5 - CHD C24 H40 O5 C[C@H](CCC....
77 1TW4 - CHD C24 H40 O5 C[C@H](CCC....
78 5BVT - PAM C16 H30 O2 CCCCCCC=C/....
79 3ELZ - CHD C24 H40 O5 C[C@H](CCC....
80 3EM0 - CHD C24 H40 O5 C[C@H](CCC....
81 4AZQ - G2A C23 H46 O4 CCCCCCCCCC....
82 4AZP Ki = 1.26 uM A9M C22 H45 N O2 CCCCCCCCCC....
83 5LJG - PLM C16 H32 O2 CCCCCCCCCC....
84 5LJC Kd = 65 nM RTL C20 H30 O CC1=C(C(CC....
85 5HBS Kd = 18.5 nM RTL C20 H30 O CC1=C(C(CC....
86 5H8T Kd = 18.5 nM RTL C20 H30 O CC1=C(C(CC....
87 5LJE Kd = 250 nM RTL C20 H30 O CC1=C(C(CC....
88 5LJD Kd = 70 nM RTL C20 H30 O CC1=C(C(CC....
89 5LJB Kd = 4.5 nM RTL C20 H30 O CC1=C(C(CC....
90 1CRB - RTL C20 H30 O CC1=C(C(CC....
91 5HA1 Kd = 64.1 nM RNE C20 H31 N CC1=C(C(CC....
92 4QZU Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
93 4QYN Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
94 2RCT - RTL C20 H30 O CC1=C(C(CC....
95 4QZT Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
96 1VYF Kd = 9 nM OLA C18 H34 O2 CCCCCCCCC=....
97 1VYG Kd = 10 nM ACD C20 H32 O2 CCCCCC=C/C....
98 2FT9 - CHD C24 H40 O5 C[C@H](CCC....
99 2FTB - OLA C18 H34 O2 CCCCCCCCC=....
100 1ICM - MYR C14 H28 O2 CCCCCCCCCC....
101 1ICN - OLA C18 H34 O2 CCCCCCCCC=....
102 2IFB Ki = 3.6 uM PLM C16 H32 O2 CCCCCCCCCC....
103 5BVS - EIC C18 H32 O2 CCCCCC=C/C....
104 1KQW - RTL C20 H30 O CC1=C(C(CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OLA; Similar ligands found: 51
No: Ligand ECFP6 Tc MDL keys Tc
1 NER 1 1
2 OLA 1 1
3 ELA 1 1
4 PAM 0.939394 1
5 VCA 0.939394 1
6 MYZ 0.852941 0.954545
7 EIC 0.725 0.956522
8 STE 0.71875 0.954545
9 MYR 0.71875 0.954545
10 F23 0.71875 0.954545
11 DAO 0.71875 0.954545
12 11A 0.71875 0.954545
13 TDA 0.71875 0.954545
14 KNA 0.71875 0.954545
15 F15 0.71875 0.954545
16 DKA 0.71875 0.954545
17 DCR 0.71875 0.954545
18 PLM 0.71875 0.954545
19 OCA 0.6875 0.954545
20 ODD 0.675 0.956522
21 RCL 0.625 0.88
22 LNL 0.613636 0.869565
23 SHV 0.606061 0.909091
24 KTC 0.605263 0.84
25 3X1 0.564103 0.863636
26 ODT 0.555556 0.826087
27 T25 0.54717 0.709677
28 AZ1 0.53125 0.615385
29 6NA 0.529412 0.863636
30 10Y 0.529412 0.645161
31 10X 0.529412 0.645161
32 243 0.519231 0.846154
33 OLC 0.519231 0.617647
34 OLB 0.519231 0.617647
35 MVC 0.490566 0.617647
36 ACD 0.488889 0.956522
37 VA 0.478261 0.692308
38 3LA 0.47619 0.769231
39 78N 0.471698 0.617647
40 78M 0.471698 0.617647
41 EOD 0.468085 0.677419
42 MPG 0.45283 0.617647
43 14V 0.444444 0.714286
44 LEA 0.441176 0.772727
45 T24 0.438596 0.769231
46 BRC 0.435897 0.64
47 14U 0.431818 0.678571
48 M12 0.428571 0.833333
49 UNA 0.421053 0.636364
50 8YP 0.421053 0.636364
51 OCD 0.421053 0.636364
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1VYF; Ligand: OLA; Similar sites found: 61
This union binding pocket(no: 1) in the query (biounit: 1vyf.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5T7I LAT NAG GAL 0.001806 0.46984 None
2 3RGA LSB 0.002457 0.43511 None
3 1V7R CIT 0.007418 0.42728 None
4 4GJY OGA 0.01315 0.42713 None
5 1SLT NDG GAL 0.017 0.41847 None
6 3T2W BTN 0.0119 0.41497 None
7 1X8D RNS 0.01957 0.41254 None
8 4OCT AKG 0.01365 0.41203 None
9 4Z28 BTN 0.01849 0.40548 None
10 4J25 OGA 0.02939 0.40508 None
11 4GGZ BTN 0.01947 0.40061 None
12 3EW2 BTN 0.01622 0.41241 1.48148
13 4IMO PWZ 0.01498 0.41924 2.22222
14 3BRN SRO 0.03362 0.40259 2.96296
15 1A78 TDG 0.009981 0.43321 2.98507
16 4OMJ 2TX 0.007205 0.40543 3.7037
17 2GQS C2R 0.01553 0.40172 3.7037
18 5DG2 GAL GLC 0.005207 0.42958 5.18518
19 1EPB REA 0.01297 0.40187 5.18518
20 1ULE GLA GAL NAG 0.005087 0.45333 5.92593
21 1C1L GAL BGC 0.008102 0.43401 5.92593
22 4FE2 AIR 0.006541 0.42781 5.92593
23 1I82 BGC BGC 0.01706 0.41917 5.92593
24 3A16 PXO 0.01646 0.41616 5.92593
25 5VAD PRO 0.01003 0.41068 5.92593
26 2CJP VPR 0.0076 0.4355 6.66667
27 4X17 SIA SIA 0.006336 0.4331 6.66667
28 3ZDS HQ9 0.01992 0.41456 6.66667
29 3ZDS OMD 0.02048 0.41151 6.66667
30 3WXL ADP 0.02697 0.41134 6.66667
31 2HZQ STR 0.02534 0.40768 6.66667
32 3KV4 OGA 0.02765 0.4072 6.66667
33 2GC0 PAN 0.009877 0.40385 6.66667
34 3ZDS M8O 0.02806 0.40027 6.66667
35 1SQI 869 0.002092 0.43831 7.40741
36 3KP6 SAL 0.01221 0.42738 7.40741
37 2R5V HHH 0.00865 0.41764 7.40741
38 2FCU AKG 0.00446 0.44856 8.14815
39 4IAW LIZ 0.01157 0.41558 8.14815
40 5UQD AKG 0.02339 0.40762 8.14815
41 4XBT 3ZQ 0.01827 0.40195 8.14815
42 4NS0 PIO 0.03462 0.40257 8.27068
43 5AIG VPR 0.01184 0.41507 9.6
44 2DKD NG1 0.01047 0.42205 9.62963
45 2ZSC BTN 0.006013 0.42114 9.62963
46 4D4U FUC NDG GAL FUC 0.01743 0.41389 9.62963
47 2YMZ LAT 0.003396 0.45247 10
48 2QL9 CIT 0.0009888 0.48565 10.3704
49 1N5S ADL 0.008298 0.41081 11.6071
50 3VQ2 LP4 LP5 MYR DAO 0.009666 0.4095 12.5926
51 4EKV BTN 0.01057 0.41344 14.8148
52 3B00 16A 0.02048 0.40328 14.8148
53 4DSU BZI 0.01666 0.42297 15.5556
54 4CPH LH4 0.01552 0.40173 15.748
55 2OVD DAO 0.001042 0.4811 16.2963
56 3RDO BTN 0.01591 0.40122 16.2963
57 3KV5 OGA 0.02369 0.41348 20
58 3QRC SCR 0.003266 0.43947 20.7407
59 1MDC PLM 0.000004138 0.519 44.697
60 5XNA SHV 0.000002576 0.40478 48.1481
61 3STK PLM 0.0001642 0.41513 48.4848
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