Receptor
PDB id Resolution Class Description Source Keywords
4AZP 2.1 Å NON-ENZYME: BINDING MURINE EPIDERMAL FATTY ACID-BINDING PROTEIN (FABP5) IN COMPLEX WITH THE ENDOCANNABINOID ANANDAMIDE MUS MUSCULUS LIPID BINDING PROTEIN LIPID CARRIER PROTEIN 2-ARACHIDONOYLBETA-BARREL BETA-CLAMSHELL DOMAIN SWAPPING
Ref.: CRYSTALLOGRAPHIC STUDY OF FABP5 AS AN INTRACELLULAR ENDOCANNABINOID TRANSPORTER. ACTA CRYSTALLOGR.,SECT.D V. 70 290 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A9M A:1136;
Valid;
none;
Ki = 1.26 uM
355.598 C22 H45 N O2 CCCCC...
CL A:1137;
Invalid;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AZP 2.1 Å NON-ENZYME: BINDING MURINE EPIDERMAL FATTY ACID-BINDING PROTEIN (FABP5) IN COMPLEX WITH THE ENDOCANNABINOID ANANDAMIDE MUS MUSCULUS LIPID BINDING PROTEIN LIPID CARRIER PROTEIN 2-ARACHIDONOYLBETA-BARREL BETA-CLAMSHELL DOMAIN SWAPPING
Ref.: CRYSTALLOGRAPHIC STUDY OF FABP5 AS AN INTRACELLULAR ENDOCANNABINOID TRANSPORTER. ACTA CRYSTALLOGR.,SECT.D V. 70 290 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 4AZQ - G2A C23 H46 O4 CCCCCCCCCC....
2 4AZP Ki = 1.26 uM A9M C22 H45 N O2 CCCCCCCCCC....
70% Homology Family (51)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 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 3WBG - 2AN C16 H13 N O3 S c1ccc(cc1)....
22 5D4A - 57Q C17 H15 N O2 c1ccc(cc1)....
23 5D47 Ki = 0.1 uM L19 C26 H24 N2 O3 COc1cnccc1....
24 5D48 Ki = 0.03 uM L96 C28 H31 N3 O3 Cc1c(c(n[n....
25 5D45 Ki = 0.12 uM 57P C26 H23 N O2 c1ccc(cc1)....
26 5URA Ki = 0.4 uM 8KS C28 H22 O4 c1ccc(cc1)....
27 1FDQ Kd = 53.4 nM HXA C22 H32 O2 CCC=C/CC=C....
28 4TKB - DAO C12 H24 O2 CCCCCCCCCC....
29 4TJZ - DKA C10 H20 O2 CCCCCCCCCC....
30 1HMT Kd = 1.64 uM STE C18 H36 O2 CCCCCCCCCC....
31 4TKJ - PLM C16 H32 O2 CCCCCCCCCC....
32 5HZ9 Ki = 0.093 uM 5M8 C17 H12 Cl N O2 Cc1c(c(c2c....
33 4WBK - STE C18 H36 O2 CCCCCCCCCC....
34 3WVM - STE C18 H36 O2 CCCCCCCCCC....
35 4TKH - MYR C14 H28 O2 CCCCCCCCCC....
36 1HMR Kd = 0.28 uM ELA C18 H34 O2 CCCCCCCCC=....
37 1HMS Kd = 0.43 uM OLA C18 H34 O2 CCCCCCCCC=....
38 2HMB - PLM C16 H32 O2 CCCCCCCCCC....
39 2WUT - PLM C16 H32 O2 CCCCCCCCCC....
40 4BVM - PLM C16 H32 O2 CCCCCCCCCC....
41 4D6B - PLM C16 H32 O2 CCCCCCCCCC....
42 5N4Q - PLM C16 H32 O2 CCCCCCCCCC....
43 4D6A - PLM C16 H32 O2 CCCCCCCCCC....
44 5N4P - PLM C16 H32 O2 CCCCCCCCCC....
45 5N4M - PLM C16 H32 O2 CCCCCCCCCC....
46 2Q9S - EIC C18 H32 O2 CCCCCC=C/C....
47 2QM9 Kd = 17 nM TDZ C24 H27 N O5 S Cc1c(c2c(c....
48 5BVT - PAM C16 H30 O2 CCCCCCC=C/....
49 4AZQ - G2A C23 H46 O4 CCCCCCCCCC....
50 4AZP Ki = 1.26 uM A9M C22 H45 N O2 CCCCCCCCCC....
51 5BVS - EIC C18 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: A9M; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 A9M 1 1
2 140 0.625 0.871795
3 1K4 0.520833 0.809524
4 HL0 0.442308 0.625
5 HTF 0.442308 0.625
6 EPM 0.425926 0.767442
7 18C 0.403509 0.790698
8 SPL 0.403509 0.790698
9 16C 0.403509 0.790698
10 HT5 0.4 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AZP; Ligand: A9M; Similar sites found: 85
This union binding pocket(no: 1) in the query (biounit: 4azp.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4JH6 FCN 0.004119 0.44256 None
2 5JSP DQY 0.007399 0.43903 None
3 3QRC SCR 0.002868 0.43276 None
4 5N8V KZZ 0.006561 0.43234 None
5 5TFZ 7BC 0.006627 0.43212 None
6 5KEW 6SB 0.01392 0.42234 None
7 4QM9 CYS 0.01839 0.41472 None
8 1OGZ EQU 0.01049 0.41361 None
9 1UO5 PIH 0.03177 0.41295 None
10 1SN0 T44 0.01209 0.41062 None
11 4WG0 CHD 0.02434 0.41027 None
12 1JGS SAL 0.01731 0.40916 None
13 2R5V HHH 0.01453 0.40677 None
14 4OFG PCG 0.01512 0.40593 None
15 1L0I PSR 0.03312 0.40336 None
16 3GM5 CIT 0.03187 0.40215 None
17 3KYQ DPV 0.03268 0.40086 None
18 3P3N AKG 0.02984 0.40086 None
19 5K21 6QF 0.02345 0.40036 None
20 5DCH 1YO 0.03739 0.4001 None
21 2OVD DAO 0.00004661 0.5524 1.44928
22 3UUA 0CZ 0.007801 0.41582 1.44928
23 3AQT RCO 0.0366 0.40348 1.44928
24 4ZU4 4TG 0.01347 0.40111 2.17391
25 5XNA SHV 0.0000001005 0.70036 2.89855
26 3KP6 SAL 0.001278 0.48041 2.89855
27 2BP1 FLC 0.0431 0.40303 2.89855
28 4AZT LY2 0.004684 0.43496 3.62319
29 3HP9 CF1 0.01822 0.42203 3.62319
30 1H0A I3P 0.03533 0.40015 3.62319
31 4L4J NAG NAG BMA MAN NAG 0.001106 0.48801 4.34783
32 4J25 OGA 0.01808 0.41717 4.34783
33 4R29 SAM 0.01362 0.41627 4.34783
34 4YVN EBS 0.03081 0.40321 4.34783
35 1N9L FMN 0.004485 0.41566 4.58716
36 4H2X G5A 0.007848 0.40495 4.85437
37 4B1L FRU 0.001474 0.47399 5.07246
38 5L6G XYP 0.01402 0.42816 5.07246
39 3A8H TAY 0.007862 0.42769 5.07246
40 3RGA LSB 0.003663 0.42715 5.07246
41 4IAW LIZ 0.01289 0.41325 5.07246
42 3KV5 OGA 0.02084 0.41321 5.07246
43 2ET1 GLV 0.02063 0.412 5.07246
44 5HCN DAO 0.02783 0.40452 5.07246
45 1GJW GLC 0.01426 0.42814 5.7971
46 3PUR 2HG 0.01359 0.42291 5.7971
47 1Z03 OCH 0.03005 0.40278 5.7971
48 4QCK ASD 0.008063 0.41514 6.52174
49 4OCT AKG 0.01214 0.41455 6.52174
50 4E2J MOF 0.003497 0.4102 6.52174
51 4D06 NAR 0.004546 0.40864 6.52174
52 4P6W MOF 0.003922 0.40814 6.52174
53 3RY9 1CA 0.01075 0.4022 6.52174
54 1N5S ADL 0.01377 0.40067 7.14286
55 1Y7P RIP 0.001144 0.45681 7.24638
56 3O2K DST 0.01418 0.41985 7.24638
57 4OB1 BUB 0.0133 0.41884 7.24638
58 4FE2 AIR 0.01292 0.4132 7.24638
59 4TV1 36M 0.02421 0.4077 7.24638
60 5BVB DOG 0.001844 0.44083 7.57576
61 3RV5 DXC 0.04438 0.41561 7.86517
62 2YG2 S1P 0.003333 0.41775 7.97101
63 1F52 ADP 0.01174 0.41125 7.97101
64 1QY1 PRZ 0.006039 0.40343 8.69565
65 2QL9 CIT 0.001868 0.47149 9.42029
66 5LXB 7A9 0.005086 0.44565 9.42029
67 5LUN OGA 0.01321 0.42143 9.42029
68 3BRN SRO 0.01502 0.42124 9.42029
69 4XBT 3ZQ 0.01276 0.4095 10.1449
70 1J78 VDY 0.02628 0.40173 10.1449
71 4J8T DOG 0.003822 0.42629 10.219
72 2BOS GLA GAL GLC 0.00803 0.41192 10.2941
73 3M3E GAL A2G NPO 0.006004 0.43742 11.5942
74 2OMN IPH 0.02555 0.40575 12.3188
75 2HZQ STR 0.03714 0.40007 12.3188
76 1UMZ BGC BGC XYS BGC XYS GAL 0.01861 0.40938 13.0435
77 4A7W GTP 0.02385 0.41756 15.942
78 1I7A PHE 0.008546 0.40512 16.2162
79 2OO0 XAP 0.01468 0.42321 17.3913
80 5X7Q GLC GLC GLC GLC GLC 0.005271 0.44965 19.5652
81 5X7Q GLC GLC GLC GLC 0.006219 0.44917 19.5652
82 3NNT DQA 0.01157 0.41557 21.0145
83 4QDF 30Q 0.0102 0.40668 23.913
84 1LFO OLA 0.0007268 0.4504 25.7812
85 2Z77 NCA 0.02498 0.40699 28.9855
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