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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 286 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 209 families.
1 4UXU - MLK C37 H50 N2 O10 CC[N@]1C[C....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 2XYT Ki = 509.2 nM TC9 C37 H42 N2 O6 C[N@H+]1CC....
2 2YMD Kd = 693 uM SRO C10 H12 N2 O c1cc2c(cc1....
3 4QAC Kd = 0.0004 uM KK3 C17 H19 F3 N4 CC1CCN(CC1....
4 1UW6 Kd = 45.2 nM NCT C10 H14 N2 C[N@@]1CCC....
5 3WTM Kd = 0.1 uM N1Y C10 H11 Cl N4 O2 c1cc(ncc1C....
6 5J5G Kd = 0.03 uM 6GF C23 H22 N6 O COc1ccc(cc....
7 3WTN Kd = 0.091 uM N2Y C9 H11 Cl N4 [H]/N=C1/N....
8 4ALX Ki = 52 nM IZN C16 H21 N O3 CO[C@H]1CC....
9 1UV6 Kd = 7575 nM CCE C6 H15 N2 O2 C[N+](C)(C....
10 5AFH - L0B C22 H27 N O2 CN1[C@@H](....
11 5OUH - L0B C22 H27 N O2 CN1[C@@H](....
12 5AFK ic50 = 132 uM 5VU C11 H12 F2 N2 O c1cc(c(cc1....
13 5AFN ic50 = 34 uM OJD C12 H15 N O c1ccc(cc1)....
14 4UXU - MLK C37 H50 N2 O10 CC[N@]1C[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 with APoc: 54
This union binding pocket(no: 1) in the query (biounit: 4uxu.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 5KSP GDP None
2 3FYH ADP 1.37615
3 5B6D C5P 1.83486
4 1SDW IYT 2.29358
5 5WS9 AMP 2.29358
6 5ZFJ 9BF 2.29358
7 2IXE ATP 2.29358
8 4O4K 2PK 2.75229
9 5GS9 ARG 2.75229
10 1ADO 13P 2.75229
11 3ZOD HQE 3.14136
12 3ZOD FMN 3.14136
13 6EQS BV8 3.21101
14 3AB4 LYS 3.21101
15 5CPS GLC GLC GLC GLC GLC GLC GLC GLC 3.21101
16 1Z0F GDP 3.21101
17 5CPS GLC GLC GLC GLC GLC GLC GLC GLC GLC 3.21101
18 1MUU SUC 3.66972
19 1TLL FMN 3.66972
20 2YOH WMJ 3.80952
21 2VO4 4NM 4.12844
22 4C0R GDS 4.12844
23 3MEH THP 4.1958
24 6EBQ FMN 4.375
25 2NU8 COA 4.58716
26 4FMS BDP 5.04587
27 2YBQ UP2 5.04587
28 3QKT ANP 5.04587
29 1ZHS NAG NAG BMA MAN MAN 5.30973
30 5YZC NAG 5.50459
31 1OS1 ATP 5.50459
32 1OS1 PYR 5.50459
33 1BUC CAA 5.50459
34 1S3K FUC GAL NDG FUC 5.85586
35 6B5Q PPI CZS 2KY MLY 1XY 5.9633
36 2BNE U5P 5.9633
37 5KUT GDP 6.34921
38 1EWJ BLM 6.34921
39 3LL2 MAN MAN MAN MAN MAN MAN MAN MAN 6.50407
40 2TPI ILE VAL 6.89655
41 1F2U ATP 7.38255
42 1FDJ 2FP 8.25688
43 6GEH FAD 8.25688
44 1FDJ 13P 8.25688
45 1O2D NAP 8.7156
46 1VHD NAP 8.7156
47 1BVY FMN 9.17431
48 4Z87 GDP 9.63303
49 2PTR 2SA 9.63303
50 3RLF ANP 9.63303
51 3C88 ARG ARG GLY CYS NH2 11.0092
52 4H2D FMN 11.5152
53 3GON ANP 17.9104
54 4AFH L0B 48.1651
Pocket No.: 2; Query (leader) PDB : 4UXU; Ligand: MLK; Similar sites found with APoc: 7
This union binding pocket(no: 2) in the query (biounit: 4uxu.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 3X44 PUS 0.917431
2 4DFU QUE 2.75229
3 3FJO FMN 6.42202
4 1IG3 VIB 8.25688
5 2E7Z MGD 9.17431
6 1BC5 SAH 9.17431
7 5KSZ GCP 9.63303
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