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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 209 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 175 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 (113)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 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 5L8O - CHD C24 H40 O5 C[C@H](CCC....
22 5L8N Kd = 31 uM 6RQ C9 H11 N3 Cc1cc2c(cc....
23 3WBG - 2AN C16 H13 N O3 S c1ccc(cc1)....
24 5HZ5 Ki = 0.086 uM 65X C21 H19 Cl N6 c1ccc(cc1)....
25 5UR9 Ki = 0.9 uM 8KS C28 H22 O4 c1ccc(cc1)....
26 1B56 - PLM C16 H32 O2 CCCCCCCCCC....
27 5D4A - 57Q C17 H15 N O2 c1ccc(cc1)....
28 5Y0F Ki = 0.21 uM 8JO C18 H14 F N O5 S COc1ccc(c2....
29 5D47 Ki = 0.1 uM L19 C26 H24 N2 O3 COc1cnccc1....
30 5Y12 Ki = 0.59 uM 8JX C16 H19 N O5 S COc1ccc(c2....
31 5D48 Ki = 0.03 uM L96 C28 H31 N3 O3 Cc1c(c(n[n....
32 5D45 Ki = 0.12 uM 57P C26 H23 N O2 c1ccc(cc1)....
33 5Y0X Ki = 7.75 uM 8JR C18 H14 F N O5 S COc1ccc(c2....
34 5Y0G Ki = 0.2 uM 8JL C18 H14 F N O5 S COc1ccc(c2....
35 5Y13 Ki = 1.16 uM 8K0 C15 H16 Br N O4 S c1ccc2c(c1....
36 5URA Ki = 0.4 uM 8KS C28 H22 O4 c1ccc(cc1)....
37 1FDQ Kd = 53.4 nM HXA C22 H32 O2 CCC=C/CC=C....
38 2G78 - REA C20 H28 O2 CC1=C(C(CC....
39 2CBS Ki = 6 nM R13 C23 H30 O2 CC(=C/C(=O....
40 1CBS - REA C20 H28 O2 CC1=C(C(CC....
41 2FR3 Kd = 2 nM REA C20 H28 O2 CC1=C(C(CC....
42 3CWK Kd = 250 nM REA C20 H28 O2 CC1=C(C(CC....
43 3CBS Ki = 58 nM R12 C20 H24 O3 Cc1cc(c(c(....
44 2G79 Kd = 120 nM RET C20 H28 O CC1=C(C(CC....
45 2G7B - AZE C20 H30 CC=C(/C)C=....
46 1CBQ - RE9 C20 H28 O2 CC(=C/C(=O....
47 4TKB - DAO C12 H24 O2 CCCCCCCCCC....
48 4TJZ - DKA C10 H20 O2 CCCCCCCCCC....
49 1HMT Kd = 1.64 uM STE C18 H36 O2 CCCCCCCCCC....
50 4TKJ - PLM C16 H32 O2 CCCCCCCCCC....
51 5HZ9 Ki = 0.093 uM 5M8 C17 H12 Cl N O2 Cc1c(c(c2c....
52 4WBK - STE C18 H36 O2 CCCCCCCCCC....
53 3WVM - STE C18 H36 O2 CCCCCCCCCC....
54 4TKH - MYR C14 H28 O2 CCCCCCCCCC....
55 1HMR Kd = 0.28 uM ELA C18 H34 O2 CCCCCCCCC=....
56 1HMS Kd = 0.43 uM OLA C18 H34 O2 CCCCCCCCC=....
57 2HMB - PLM C16 H32 O2 CCCCCCCCCC....
58 3VG3 - PLM C16 H32 O2 CCCCCCCCCC....
59 3B2H - PLM C16 H32 O2 CCCCCCCCCC....
60 3B2K - PLM C16 H32 O2 CCCCCCCCCC....
61 3VG6 - PLM C16 H32 O2 CCCCCCCCCC....
62 3VG5 - PLM C16 H32 O2 CCCCCCCCCC....
63 3VG7 - PLM C16 H32 O2 CCCCCCCCCC....
64 3STM - PLM C16 H32 O2 CCCCCCCCCC....
65 3VG2 - PLM C16 H32 O2 CCCCCCCCCC....
66 3B2I - PLM C16 H32 O2 CCCCCCCCCC....
67 3B2L - PLM C16 H32 O2 CCCCCCCCCC....
68 3B2J - PLM C16 H32 O2 CCCCCCCCCC....
69 3VG4 - PLM C16 H32 O2 CCCCCCCCCC....
70 1OPB Kd = 50 nM RET C20 H28 O CC1=C(C(CC....
71 2Q9S - EIC C18 H32 O2 CCCCCC=C/C....
72 2QM9 Kd = 17 nM TDZ C24 H27 N O5 S Cc1c(c2c(c....
73 2QO4 - CHD C24 H40 O5 C[C@H](CCC....
74 2QO6 - CHD C24 H40 O5 C[C@H](CCC....
75 2QO5 - CHD C24 H40 O5 C[C@H](CCC....
76 1TW4 - CHD C24 H40 O5 C[C@H](CCC....
77 5BVT - PAM C16 H30 O2 CCCCCCC=C/....
78 3ELZ - CHD C24 H40 O5 C[C@H](CCC....
79 3EM0 - CHD C24 H40 O5 C[C@H](CCC....
80 4AZQ - G2A C23 H46 O4 CCCCCCCCCC....
81 4AZP Ki = 1.26 uM A9M C22 H45 N O2 CCCCCCCCCC....
82 5LJG - PLM C16 H32 O2 CCCCCCCCCC....
83 5LJC Kd = 65 nM RTL C20 H30 O CC1=C(C(CC....
84 5HBS Kd = 18.5 nM RTL C20 H30 O CC1=C(C(CC....
85 5H8T Kd = 18.5 nM RTL C20 H30 O CC1=C(C(CC....
86 5LJE Kd = 250 nM RTL C20 H30 O CC1=C(C(CC....
87 5LJD Kd = 70 nM RTL C20 H30 O CC1=C(C(CC....
88 5LJB Kd = 4.5 nM RTL C20 H30 O CC1=C(C(CC....
89 1CRB - RTL C20 H30 O CC1=C(C(CC....
90 5HA1 Kd = 64.1 nM RNE C20 H31 N CC1=C(C(CC....
91 4QZU Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
92 4QYN Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
93 2RCT - RTL C20 H30 O CC1=C(C(CC....
94 4QZT Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
95 1VYF Kd = 9 nM OLA C18 H34 O2 CCCCCCCCC=....
96 1VYG Kd = 10 nM ACD C20 H32 O2 CCCCCC=C/C....
97 2FT9 - CHD C24 H40 O5 C[C@H](CCC....
98 2FTB - OLA C18 H34 O2 CCCCCCCCC=....
99 1ICM - MYR C14 H28 O2 CCCCCCCCCC....
100 1ICN - OLA C18 H34 O2 CCCCCCCCC=....
101 2IFB Ki = 3.6 uM PLM C16 H32 O2 CCCCCCCCCC....
102 5BVS - EIC C18 H32 O2 CCCCCC=C/C....
103 6EW4 - PLM C16 H32 O2 CCCCCCCCCC....
104 2WUT - PLM C16 H32 O2 CCCCCCCCCC....
105 4BVM - PLM C16 H32 O2 CCCCCCCCCC....
106 6EW2 - PLM C16 H32 O2 CCCCCCCCCC....
107 4D6B - PLM C16 H32 O2 CCCCCCCCCC....
108 6EW5 - PLM C16 H32 O2 CCCCCCCCCC....
109 5N4Q - PLM C16 H32 O2 CCCCCCCCCC....
110 4D6A - PLM C16 H32 O2 CCCCCCCCCC....
111 5N4P - PLM C16 H32 O2 CCCCCCCCCC....
112 5N4M - PLM C16 H32 O2 CCCCCCCCCC....
113 1KQW - RTL C20 H30 O CC1=C(C(CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OLA; Similar ligands found: 56
No: Ligand ECFP6 Tc MDL keys Tc
1 OLA 1 1
2 NER 1 1
3 ELA 1 1
4 VCA 0.939394 1
5 PAM 0.939394 1
6 MYZ 0.852941 0.954545
7 EIC 0.725 0.956522
8 DCR 0.71875 0.954545
9 F15 0.71875 0.954545
10 EW8 0.71875 0.954545
11 X90 0.71875 0.954545
12 TDA 0.71875 0.954545
13 DKA 0.71875 0.954545
14 STE 0.71875 0.954545
15 MYR 0.71875 0.954545
16 11A 0.71875 0.954545
17 DAO 0.71875 0.954545
18 KNA 0.71875 0.954545
19 PLM 0.71875 0.954545
20 F23 0.71875 0.954545
21 OCA 0.6875 0.954545
22 ODD 0.675 0.956522
23 RCL 0.625 0.88
24 LNL 0.613636 0.869565
25 SHV 0.606061 0.909091
26 KTC 0.605263 0.84
27 3X1 0.564103 0.863636
28 ODT 0.555556 0.826087
29 T25 0.54717 0.709677
30 AZ1 0.53125 0.615385
31 10X 0.529412 0.645161
32 10Y 0.529412 0.645161
33 6NA 0.529412 0.863636
34 OLB 0.519231 0.617647
35 OLC 0.519231 0.617647
36 243 0.519231 0.846154
37 MVC 0.490566 0.617647
38 ACD 0.488889 0.956522
39 VA 0.478261 0.692308
40 3LA 0.47619 0.769231
41 78M 0.471698 0.617647
42 78N 0.471698 0.617647
43 EOD 0.468085 0.677419
44 MPG 0.45283 0.617647
45 14V 0.444444 0.714286
46 LEA 0.441176 0.772727
47 T24 0.438596 0.769231
48 BRC 0.435897 0.64
49 14U 0.431818 0.678571
50 M12 0.428571 0.833333
51 UNA 0.421053 0.636364
52 OCD 0.421053 0.636364
53 8YP 0.421053 0.636364
54 D0G 0.4 0.913043
55 BNV 0.4 0.913043
56 BMJ 0.4 0.913043
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1VYF; Ligand: OLA; Similar sites found with APoc: 134
This union binding pocket(no: 1) in the query (biounit: 1vyf.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 5T7I LAT NAG GAL None
2 3L5R 47X None
3 5H9Q TD2 None
4 3VV1 GAL FUC None
5 3RGA LSB None
6 1UNB PN1 None
7 1UNB AKG None
8 3T2W BTN None
9 1SLT NDG GAL None
10 4RFR RHN None
11 1X8D RNS None
12 4OCT AKG None
13 3WUR O4B None
14 4Z28 BTN None
15 4J25 OGA None
16 2P7Q GG6 None
17 6BYM HC3 None
18 6CCU PRO HIS ARG VAL None
19 4GGZ BTN None
20 3EW2 BTN 1.48148
21 1QIN GIP 1.48148
22 5TPV TYD 2.22222
23 4IMO PWZ 2.22222
24 4WQQ MAN 2.22222
25 1SDW IYT 2.22222
26 2BWA GLC BGC 2.22222
27 5A67 3PO 2.96296
28 3P3Z P3Z 2.96296
29 3BRN SRO 2.96296
30 1A78 TDG 2.98507
31 3WV6 GAL GLC 3.7037
32 4OMJ 2TX 3.7037
33 1OLM VTQ 3.7037
34 2E7F C2F 3.7037
35 2GQS C2R 3.7037
36 1WBI BTN 3.87597
37 3M3E GAL A2G NPO 4.44444
38 5I0U DCY 4.44444
39 3N9P OGA 4.44444
40 3N9Q OGA 4.44444
41 3N9O OGA 4.44444
42 4ZU4 4TG 4.44444
43 5Y72 DST 4.44444
44 3E85 BSU 4.44444
45 6GR0 F8W 4.44444
46 6HDT BTN 4.51128
47 1SWG BTN 4.6875
48 4BCS BTN 4.8
49 6FOF LAT 5.18518
50 5DG2 GAL GLC 5.18518
51 4QDC ASD 5.18518
52 2JIG PD2 5.18518
53 5GLT BGC GAL NAG GAL 5.18518
54 1ULE GLA GAL NAG 5.92593
55 4XCB AKG 5.92593
56 1C1L GAL BGC 5.92593
57 4FE2 AIR 5.92593
58 3A16 PXO 5.92593
59 1I82 BGC BGC 5.92593
60 5VAD PRO 5.92593
61 1Y7P RIP 5.92593
62 6CAY ERG 5.92593
63 5BVB DOG 6.06061
64 4TVD BGC 6.66667
65 2CJP VPR 6.66667
66 4X17 SIA SIA 6.66667
67 3ZDS HQ9 6.66667
68 3WXL ADP 6.66667
69 5EQY 5RA 6.66667
70 2HZQ STR 6.66667
71 3KV4 OGA 6.66667
72 2GC0 PAN 6.66667
73 3ZDS OMD 6.66667
74 3ZDS M8O 6.66667
75 2RG0 CBI 6.66667
76 5B09 4MX 6.73077
77 4BJ8 BTN 7.14286
78 1SQI 869 7.40741
79 3KP6 SAL 7.40741
80 2R5V HHH 7.40741
81 5INJ 6C7 7.40741
82 2FCU AKG 8.14815
83 6F6D AKG 8.14815
84 4IAW LIZ 8.14815
85 5UQD AKG 8.14815
86 1UMZ BGC BGC XYS BGC XYS GAL 8.14815
87 3TKY N7I 8.14815
88 4NS0 PIO 8.27068
89 6D61 4AA 8.88889
90 5AIG VPR 9.6
91 4RYV ZEA 9.62963
92 3A8H TAY 9.62963
93 2DKD NG1 9.62963
94 2ZSC BTN 9.62963
95 5O9W AKG 9.62963
96 4D4U FUC NDG GAL FUC 9.62963
97 2IUW AKG 9.62963
98 2YMZ LAT 10
99 2QL9 CIT 10.3704
100 5HV0 AKG 10.3704
101 5TFZ 7BC 10.3704
102 4JNJ BTN 10.4348
103 3NNF AKG 11.1111
104 3GM5 CIT 11.1111
105 1N5S ADL 11.6071
106 5EO8 TFU 11.8519
107 5W97 CHD 11.8644
108 3VQ2 LP4 LP5 MYR DAO 12.5926
109 3RUG DB6 13.3333
110 5GP0 GPP 14.0741
111 5NLD LBT 14.8148
112 4EKV BTN 14.8148
113 2AG4 LP3 14.8148
114 2AG4 OLA 14.8148
115 3B00 16A 14.8148
116 3QUZ QUV 15.5556
117 5OCG 9R5 15.5556
118 4CPH LH4 15.748
119 2OVD DAO 16.2963
120 2XOM GAL GAL GAL 16.2963
121 3RDO BTN 16.2963
122 3WUD GLC GAL 17.037
123 5FXD H7Y 17.037
124 3ZW2 GAL FUC 17.2414
125 3ZW2 NAG GAL FUC 17.2414
126 5JSP DQY 17.7778
127 2BS5 BGC GAL FUC 17.7778
128 3KV5 OGA 20
129 3QRC SCR 20.7407
130 5BYK OAQ 24.4444
131 5BYK A3P 24.4444
132 1MDC PLM 44.697
133 5XNA SHV 48.1481
134 3STK PLM 48.4848
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