Receptor
PDB id Resolution Class Description Source Keywords
5ijs 2.2 Å EC: 3.1.4.39 CRYSTAL STRUCTURE OF AUTOTAXIN WITH ORTHOVANADATE BOUND AS A BIPYRAMIDAL INTERMEDIATE ANALOG RATTUS NORVEGICUS HYDROLASE LYSOPHOSPHATIDYLCHOLINE SOMATOMEDIN INFLAMMATIOMETASTASIS NEUROPATHIC PAIN VASCULAR DEVELOPMENT NEURAL DEVELOPMENT
Ref.: STRUCTURAL SNAPSHOTS OF THE CATALYTIC CYCLE OF THE PHOSPHODIESTERASE AUTOTAXIN. J.STRUCT.BIOL. V. 195 199 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:913;
A:914;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
22.99 Na [Na+]
5JK A:903;
 Valid;
 none;
 submit data
402.653 C27 H46 O2 C[C@H...
CA A:906;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
IOD A:909;
A:912;
A:910;
A:907;
A:908;
A:911;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
126.904 I [I-]
ZN A:904;
A:905;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
NAG NAG B:1;
 Invalid;
 none;
 submit data
408.404 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LIA 1.92 Å EC: 3.1.4.39 CRYSTAL STRUCTURE OF MURINE AUTOTAXIN IN COMPLEX WITH A SMAL INHIBITOR MUS MUSCULUS LYSOPHOSPHOLIPASE D AUTOTAXIN ENPP2 HYDROLASE
Ref.: DISCOVERY OF POTENT INHIBITORS OF THE LYSOPHOSPHOLI AUTOTAXIN. BIOORG. MED. CHEM. LETT. V. 26 5403 2016
Members (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5M0D - 7C8 C36 H54 Cl2 N2 O4 C[C@H](CCC....
2 4ZG6 ic50 = 0.011 uM 4NY C25 H16 Cl F N2 O2 c1cc(ccc1C....
3 6W35 Ki = 12 nM SKV C28 H28 F4 N6 O4 CC(C)[C@H]....
4 5DLT - 5JK C27 H46 O2 C[C@H](CCC....
5 5OLB - 6ZO C22 H21 Cl2 N3 O5 c1cc2c(cc1....
6 5IJQ - 5JK C27 H46 O2 C[C@H](CCC....
7 3WAX ic50 = 13 nM DWX C21 H20 B Cl2 N3 O3 S B(c1cccc(c....
8 6LEH ic50 = 3.3 nM EAR C17 H16 Cl N3 O3 CCOC(=O)CN....
9 5L0B ic50 = 520 nM 6ZM C18 H20 N4 O CC(=O)N1CC....
10 5M0M - 7CF C36 H52 Cl2 N2 O5 C[C@H](CCC....
11 5LIA ic50 = 0.001 uM 6XN C25 H22 Cl F3 N4 O2 C[C@@H](c1....
12 5DLW Ki = 9 uM 5D5 C26 H45 N O6 S C[C@H](CCC....
13 5LQQ ic50 = 81 nM 72P C22 H16 Cl N O2 S Cc1c(c2ccc....
14 5IJS - 5JK C27 H46 O2 C[C@H](CCC....
15 4ZG7 ic50 = 0.002 uM 4O0 C28 H21 Cl F2 N2 O3 S Cc1c(c2ccc....
16 3WAW ic50 = 580 nM DWW C21 H20 B Cl2 N3 O3 S B(c1ccccc1....
17 3WAV ic50 = 180 nM DWV C15 H15 Cl2 N3 O S CN1CCN(CC1....
18 6Y5M ic50 = 9.6 nM O9W C24 H26 Cl F N6 O Cc1nnn(n1)....
19 5M0S - 7CW C34 H50 Cl2 N2 O5 C[C@H](CCC....
20 5MHP Ki = 15 nM 7NB C30 H33 F N8 O2 S CCc1c(n2cc....
21 5OHI - 9V8 C23 H19 F6 N5 O3 c1cc2c(cc1....
22 5M0E - 7CR C22 H23 Cl2 N3 O5 c1cc2c(cc1....
23 5DLV ic50 = 10.4 uM 5D5 C26 H45 N O6 S C[C@H](CCC....
70% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5M0D - 7C8 C36 H54 Cl2 N2 O4 C[C@H](CCC....
2 4ZG6 ic50 = 0.011 uM 4NY C25 H16 Cl F N2 O2 c1cc(ccc1C....
3 6W35 Ki = 12 nM SKV C28 H28 F4 N6 O4 CC(C)[C@H]....
4 5DLT - 5JK C27 H46 O2 C[C@H](CCC....
5 5OLB - 6ZO C22 H21 Cl2 N3 O5 c1cc2c(cc1....
6 5IJQ - 5JK C27 H46 O2 C[C@H](CCC....
7 3WAX ic50 = 13 nM DWX C21 H20 B Cl2 N3 O3 S B(c1cccc(c....
8 6LEH ic50 = 3.3 nM EAR C17 H16 Cl N3 O3 CCOC(=O)CN....
9 5L0B ic50 = 520 nM 6ZM C18 H20 N4 O CC(=O)N1CC....
10 5M0M - 7CF C36 H52 Cl2 N2 O5 C[C@H](CCC....
11 5LIA ic50 = 0.001 uM 6XN C25 H22 Cl F3 N4 O2 C[C@@H](c1....
12 5DLW Ki = 9 uM 5D5 C26 H45 N O6 S C[C@H](CCC....
13 5LQQ ic50 = 81 nM 72P C22 H16 Cl N O2 S Cc1c(c2ccc....
14 5IJS - 5JK C27 H46 O2 C[C@H](CCC....
15 4ZG7 ic50 = 0.002 uM 4O0 C28 H21 Cl F2 N2 O3 S Cc1c(c2ccc....
16 3WAW ic50 = 580 nM DWW C21 H20 B Cl2 N3 O3 S B(c1ccccc1....
17 3WAV ic50 = 180 nM DWV C15 H15 Cl2 N3 O S CN1CCN(CC1....
18 6Y5M ic50 = 9.6 nM O9W C24 H26 Cl F N6 O Cc1nnn(n1)....
19 5M0S - 7CW C34 H50 Cl2 N2 O5 C[C@H](CCC....
20 5MHP Ki = 15 nM 7NB C30 H33 F N8 O2 S CCc1c(n2cc....
21 5OHI - 9V8 C23 H19 F6 N5 O3 c1cc2c(cc1....
22 5M0E - 7CR C22 H23 Cl2 N3 O5 c1cc2c(cc1....
23 5DLV ic50 = 10.4 uM 5D5 C26 H45 N O6 S C[C@H](CCC....
50% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5M0D - 7C8 C36 H54 Cl2 N2 O4 C[C@H](CCC....
2 4ZG6 ic50 = 0.011 uM 4NY C25 H16 Cl F N2 O2 c1cc(ccc1C....
3 6W35 Ki = 12 nM SKV C28 H28 F4 N6 O4 CC(C)[C@H]....
4 5DLT - 5JK C27 H46 O2 C[C@H](CCC....
5 5OLB - 6ZO C22 H21 Cl2 N3 O5 c1cc2c(cc1....
6 5IJQ - 5JK C27 H46 O2 C[C@H](CCC....
7 3WAX ic50 = 13 nM DWX C21 H20 B Cl2 N3 O3 S B(c1cccc(c....
8 6LEH ic50 = 3.3 nM EAR C17 H16 Cl N3 O3 CCOC(=O)CN....
9 5L0B ic50 = 520 nM 6ZM C18 H20 N4 O CC(=O)N1CC....
10 5M0M - 7CF C36 H52 Cl2 N2 O5 C[C@H](CCC....
11 5LIA ic50 = 0.001 uM 6XN C25 H22 Cl F3 N4 O2 C[C@@H](c1....
12 5DLW Ki = 9 uM 5D5 C26 H45 N O6 S C[C@H](CCC....
13 5LQQ ic50 = 81 nM 72P C22 H16 Cl N O2 S Cc1c(c2ccc....
14 5IJS - 5JK C27 H46 O2 C[C@H](CCC....
15 4ZG7 ic50 = 0.002 uM 4O0 C28 H21 Cl F2 N2 O3 S Cc1c(c2ccc....
16 3WAW ic50 = 580 nM DWW C21 H20 B Cl2 N3 O3 S B(c1ccccc1....
17 3WAV ic50 = 180 nM DWV C15 H15 Cl2 N3 O S CN1CCN(CC1....
18 6Y5M ic50 = 9.6 nM O9W C24 H26 Cl F N6 O Cc1nnn(n1)....
19 5M0S - 7CW C34 H50 Cl2 N2 O5 C[C@H](CCC....
20 5MHP Ki = 15 nM 7NB C30 H33 F N8 O2 S CCc1c(n2cc....
21 5OHI - 9V8 C23 H19 F6 N5 O3 c1cc2c(cc1....
22 5M0E - 7CR C22 H23 Cl2 N3 O5 c1cc2c(cc1....
23 5DLV ic50 = 10.4 uM 5D5 C26 H45 N O6 S C[C@H](CCC....
24 6F2V - AMP C10 H14 N5 O7 P c1nc(c2c(n....
25 6F2Y - B4P C20 H28 N10 O19 P4 c1nc(c2c(n....
26 6F30 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
27 6AEK - A G n/a n/a
28 6AEL - 4BW C20 H24 N10 O13 P2 c1nc(c2c(n....
29 6C02 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5JK; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 5JK 1 1
2 HCR 1 1
3 CLR 0.573034 0.921053
4 HC3 0.453608 1
5 C3S 0.431373 0.614035
6 K2B 0.40404 0.794872
Similar Ligands (3D)
Ligand no: 1; Ligand: 5JK; Similar ligands found: 15
No: Ligand Similarity coefficient
1 HCD 0.9592
2 HC2 0.9482
3 ERG 0.9394
4 DL4 0.9371
5 XCA 0.9322
6 HC9 0.9291
7 D7S 0.9255
8 2DC 0.9231
9 0T9 0.9193
10 L39 0.9140
11 TH2 0.9132
12 DL7 0.9103
13 LAN 0.8957
14 98H 0.8917
15 4OA 0.8913
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LIA; Ligand: 6XN; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 5lia.bio1) has 66 residues
No: Leader PDB Ligand Sequence Similarity
1 5VEO AMP 47.1154
2 5EGH PC 47.3193
3 5EGH PC 47.3193
4 4LQY AMP 49.1272
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