Receptor
PDB id Resolution Class Description Source Keywords
4UXU 1.71 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE EXTRACELLULAR DOMAIN OF THE HUMAN ALPHA9 NICOTINIC ACETYLCHOLINE RECEPTOR IN COMPLEX WITH M ETHYLLYCACONITINE HOMO SAPIENS TRANSPORT PROTEIN TRANSPORT NEURONAL TYPE NACHR EXTRACELLDOMAIN METHYLLYCACONITINE ANTAGONIST
Ref.: CRYSTAL STRUCTURES OF FREE AND ANTAGONIST-BOUND STA HUMAN ALPHA9 NICOTINIC RECEPTOR EXTRACELLULAR DOMAI NAT.STRUCT.MOL.BIOL. V. 21 976 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MLK A:1213;
B:1213;
Valid;
Valid;
none;
none;
submit data
682.8 C37 H50 N2 O10 CC[N@...
EPE B:1214;
B:1216;
A:1214;
A:1215;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
EDO B:1215;
A:1217;
A:1216;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
NAG A:2214;
A:2215;
B:2214;
B:2215;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NA B:1217;
A:1218;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UXU 1.71 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE EXTRACELLULAR DOMAIN OF THE HUMAN ALPHA9 NICOTINIC ACETYLCHOLINE RECEPTOR IN COMPLEX WITH M ETHYLLYCACONITINE HOMO SAPIENS TRANSPORT PROTEIN TRANSPORT NEURONAL TYPE NACHR EXTRACELLDOMAIN METHYLLYCACONITINE ANTAGONIST
Ref.: CRYSTAL STRUCTURES OF FREE AND ANTAGONIST-BOUND STA HUMAN ALPHA9 NICOTINIC RECEPTOR EXTRACELLULAR DOMAI NAT.STRUCT.MOL.BIOL. V. 21 976 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 4UXU - MLK C37 H50 N2 O10 CC[N@]1C[C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 4UXU - MLK C37 H50 N2 O10 CC[N@]1C[C....
50% Homology Family (40)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 2WNC Kd = 479 nM TKT C17 H20 N2 O2 CN1[C@H]2C....
2 2XYT Ki = 509.2 nM TC9 C37 H42 N2 O6 C[N@H+]1CC....
3 2YMD Kd = 693 uM SRO C10 H12 N2 O c1cc2c(cc1....
4 4DBM Kd = 24 nM 0J0 C22 H28 N5 O2 CN1c2ccccc....
5 3C79 Kd = 63 nM IM4 C9 H10 Cl N5 O2 c1cc(ncc1C....
6 2BYR Kd = 2.8 nM MLK C37 H50 N2 O10 CC[N@]1C[C....
7 4XHE - 40P C41 H61 N O9 C[C@H]1C[C....
8 2WNJ Kd = 330 nM ZY7 C19 H20 N2 O2 COc1ccc(c(....
9 2BYS Kd = 0.3 nM LOB C22 H27 N O2 C[N@@]1[C@....
10 2PGZ Kd = 1.8 uM COC C17 H21 N O4 C[N@]1[C@H....
11 2XNV Ki = 5 uM VU3 C21 H24 N2 c1ccc(cc1)....
12 5AIN - QMR C13 H13 N3 c1cnc2cc3c....
13 2WN9 Kd = 3 nM ZY5 C18 H18 N2 O2 COc1cc(ccc....
14 3C84 Kd = 14 nM TH4 C10 H9 Cl N4 S c1cc(ncc1C....
15 2XYS Ki = 38 nM SY9 C21 H22 N2 O2 c1ccc2c(c1....
16 4BFQ - 083 C21 H18 N6 Cc1cc(nc(n....
17 4XK9 - 41J C42 H63 N O7 C[C@H]1C[C....
18 2YME Kd = 549 nM CWB C18 H24 N4 O Cn1c2ccccc....
19 4QAC Kd = 0.0004 uM KK3 C17 H19 F3 N4 CC1CCN(CC1....
20 1UW6 Kd = 45.2 nM NCT C10 H14 N2 C[N@@]1CCC....
21 3WTM Kd = 0.1 uM N1Y C10 H11 Cl N4 O2 c1cc(ncc1C....
22 5J5G Kd = 0.03 uM 6GF C23 H22 N6 O COc1ccc(cc....
23 3WTN Kd = 0.091 uM N2Y C9 H11 Cl N4 [H]/N=C1/N....
24 4ALX Ki = 52 nM IZN C16 H21 N O3 CO[C@H]1CC....
25 1UV6 Kd = 7575 nM CCE C6 H15 N2 O2 C[N+](C)(C....
26 3ZDG Ki = 0.079 uM XRX C9 H20 N2 O2 C[C@H](CCO....
27 5J5I Kd = 0.13 uM 6GM C22 H20 N6 O c1ccnc(c1)....
28 5J5F Kd = 0.33 uM 6GH C20 H18 N6 S c1ccnc(c1)....
29 3ZDH Ki = 0.045 uM XRS C10 H19 N3 O C[C@H](CCO....
30 3WTL Kd = 0.092 uM N1Y C10 H11 Cl N4 O2 c1cc(ncc1C....
31 3WTO Kd = 0.119 uM N2Y C9 H11 Cl N4 [H]/N=C1/N....
32 3WTJ Kd = 0.297 uM TH4 C10 H9 Cl N4 S c1cc(ncc1C....
33 5AFH - L0B C22 H27 N O2 CN1[C@@H](....
34 5AFK ic50 = 132 uM 5VU C11 H12 F2 N2 O c1cc(c(cc1....
35 5AFN ic50 = 34 uM OJD C12 H15 N O c1ccc(cc1)....
36 5AFJ ic50 = 42 uM 42R C13 H14 Br N O2 C[C@@]1(CN....
37 5AFL ic50 = 398 uM FHV C12 H16 N2 O Cc1cccc(c1....
38 4UXU - MLK C37 H50 N2 O10 CC[N@]1C[C....
39 5LXB - 7A9 C19 H24 N2 O c1cc2c3c(c....
40 4ZJS - 4P0 C10 H15 N O CC(=O)C1=C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MLK; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MLK 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UXU; Ligand: MLK; Similar sites found: 28
This union binding pocket(no: 1) in the query (biounit: 4uxu.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3FYH ADP 0.008583 0.44755 1.37615
2 4O4K 2PK 0.007587 0.44977 2.75229
3 5GS9 ARG 0.01601 0.42088 2.75229
4 3ZOD HQE 0.02814 0.41489 3.14136
5 2NYR SVR 0.01849 0.41298 3.21101
6 3AB4 LYS 0.02048 0.40928 3.21101
7 1Z0F GDP 0.0226 0.40045 3.21101
8 2NU8 COA 0.02981 0.42112 4.58716
9 2YBQ UP2 0.01378 0.42674 5.04587
10 3QKT ANP 0.0207 0.4126 5.04587
11 1ZHS NAG NAG BMA MAN MAN 0.01557 0.40548 5.30973
12 1OS1 PYR 0.0248 0.41603 5.50459
13 1OS1 ATP 0.02363 0.41603 5.50459
14 1BUC CAA 0.03589 0.4018 5.50459
15 1S3K FUC GAL NDG FUC 0.005578 0.42643 5.85586
16 2BNE U5P 0.02368 0.40636 5.9633
17 5KUT GDP 0.01585 0.40716 6.34921
18 1EWJ BLM 0.03214 0.40005 6.34921
19 3FJO FMN 0.02142 0.40061 6.42202
20 3LL2 MAN MAN MAN MAN MAN MAN MAN MAN 0.01412 0.40388 6.50407
21 1F2U ATP 0.02689 0.40186 7.38255
22 1FDJ 2FP 0.01413 0.40658 8.25688
23 1FDJ 13P 0.01086 0.40139 8.25688
24 1O2D NAP 0.009808 0.44775 8.7156
25 1VHD NAP 0.01043 0.44297 8.7156
26 1BVY FMN 0.009965 0.41989 9.17431
27 4H2D FMN 0.01901 0.40345 11.5152
28 3GON ANP 0.008761 0.42496 17.9104
Pocket No.: 2; Query (leader) PDB : 4UXU; Ligand: MLK; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4uxu.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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