Receptor
PDB id Resolution Class Description Source Keywords
5L8N 2.12 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN FABP6 PROTEIN WITH FRAGMENT 1 HOMO SAPIENS FABP6 FATTY ACID BINDING PROTEIN 6 ILEAL BILE ACID BINDINGI-BABP ILEAL GASTROTROPIN FRAGMENTS LIPID BINDING PROTE
Ref.: IDENTIFICATION AND INVESTIGATION OF NOVEL BINDING F IN THE FATTY ACID BINDING PROTEIN 6 (FABP6). J.MED.CHEM. V. 59 8094 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6RQ A:1001;
C:1001;
Valid;
Valid;
none;
none;
Kd = 31 uM
161.204 C9 H11 N3 Cc1cc...
PEG B:2001;
C:1002;
A:1002;
B:2002;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
P33 B:2003;
Invalid;
none;
submit data
326.383 C14 H30 O8 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5L8N 2.12 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN FABP6 PROTEIN WITH FRAGMENT 1 HOMO SAPIENS FABP6 FATTY ACID BINDING PROTEIN 6 ILEAL BILE ACID BINDINGI-BABP ILEAL GASTROTROPIN FRAGMENTS LIPID BINDING PROTE
Ref.: IDENTIFICATION AND INVESTIGATION OF NOVEL BINDING F IN THE FATTY ACID BINDING PROTEIN 6 (FABP6). J.MED.CHEM. V. 59 8094 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5L8O - CHD C24 H40 O5 C[C@H](CCC....
2 5L8N Kd = 31 uM 6RQ C9 H11 N3 Cc1cc2c(cc....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5L8O - CHD C24 H40 O5 C[C@H](CCC....
2 5L8N Kd = 31 uM 6RQ C9 H11 N3 Cc1cc2c(cc....
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: 6RQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 6RQ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5L8N; Ligand: 6RQ; Similar sites found: 25
This union binding pocket(no: 1) in the query (biounit: 5l8n.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2PT9 2MH 0.01354 0.43452 2.34375
2 3T4L ZEA 0.01272 0.41502 3.125
3 1LDN NAD 0.01059 0.44237 3.90625
4 1ZDT PEF 0.03422 0.402 3.90625
5 4NMC 2OP 0.03156 0.40967 4.6875
6 4NMC FAD 0.0328 0.40967 4.6875
7 2OZ5 7XY 0.02544 0.40857 4.6875
8 5MIL DUP 0.01367 0.41588 4.9505
9 3OND ADN 0.02544 0.42948 6.25
10 3OND NAD 0.02544 0.42948 6.25
11 5JZJ AN2 0.01418 0.41252 6.25
12 1T90 NAD 0.02786 0.41453 7.03125
13 5MBC FMN 0.01579 0.40699 7.03125
14 1PZL MYR 0.02244 0.40141 8.59375
15 5DQ8 FLF 0.02285 0.40822 9.375
16 5EFQ ADP 0.01823 0.40551 9.375
17 1ZB6 GST 0.0321 0.40789 10.9375
18 1ZB6 DIN 0.03053 0.40789 10.9375
19 4JX1 CAM 0.003149 0.4257 11.7188
20 4JX1 CAH 0.003521 0.42175 11.7188
21 2QZ3 XYP XYP XYP 0.01645 0.41452 11.7188
22 1YKD CMP 0.01546 0.41027 11.7188
23 4GN8 ASO 0.01109 0.40717 14.8438
24 2WCJ M21 0.02131 0.40821 20.3125
25 1MDC PLM 0.0355 0.4023 34.375
Pocket No.: 2; Query (leader) PDB : 5L8N; Ligand: 6RQ; Similar sites found: 27
This union binding pocket(no: 2) in the query (biounit: 5l8n.bio3) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UVC STE 0.03297 0.40325 None
2 3JRS A8S 0.0142 0.41544 2.34375
3 3KA2 2NC 0.03516 0.4241 2.46305
4 4L9Z OXL 0.01217 0.43318 3.125
5 5K52 OCD 0.03336 0.40057 3.77358
6 2ZMF CMP 0.01861 0.40777 4.6875
7 2ZXG S23 0.03377 0.40308 4.6875
8 4RFR RHN 0.007446 0.42993 5.46875
9 4C3Y FAD 0.04758 0.40708 5.46875
10 3KDJ A8S 0.02002 0.40251 5.46875
11 2PAV ATP 0.02306 0.41722 6.25
12 4B1Y ATP 0.0169 0.41568 6.25
13 2A3Z ATP 0.01725 0.41112 6.25
14 2A40 ATP 0.01727 0.411 6.25
15 1XV5 UDP 0.01523 0.40899 6.25
16 2A42 ATP 0.01923 0.40865 6.25
17 4V24 GYR 0.0306 0.40403 6.25
18 4QWT ACD 0.03246 0.40193 8.59375
19 4L3L 5FI 0.01427 0.43021 9.375
20 3MWS 017 0.01993 0.42208 10.101
21 1YOK P6L 0.03162 0.41234 11.7188
22 2FXD DR7 0.02005 0.41924 14.1414
23 4G9E C4L 0.01808 0.40476 14.8438
24 4LSJ LSJ 0.0283 0.40318 14.8438
25 2R40 EPH 0.01434 0.42354 17.9688
26 1G51 AMO 0.03559 0.40439 17.9688
27 3GGU 017 0.02774 0.40983 23.2323
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