Receptor
PDB id Resolution Class Description Source Keywords
2wnj 1.8 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF APLYSIA ACHBP IN COMPLEX WITH DMXBA APLYSIA CALIFORNICA RECEPTOR ACETYLCHOLINE BINDING PROTEIN DMXBA
Ref.: STRUCTURAL DETERMINANTS FOR INTERACTION OF PARTIAL WITH ACETYLCHOLINE BINDING PROTEIN AND NEURONAL ALP NICOTINIC ACETYLCHOLINE RECEPTOR. EMBO J. V. 28 3040 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG B:401;
Invalid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG BMA MAN A:401;
Invalid;
none;
submit data
732.686 n/a O=C(N...
ZY7 A:301;
B:301;
C:301;
D:301;
E:301;
Valid;
Valid;
Valid;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0;
none;
none;
Atoms found LESS than expected: % Diff = 0;
Atoms found LESS than expected: % Diff = 0;
Kd = 330 nM
308.374 C19 H20 N2 O2 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2BYS 2.05 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF ACHBP FROM APLYSIA CALIFORNICA IN COMPLEX WITH LOBELINE APLYSIA CALIFORNICA ACETYLCHOLINE BINDING PROTEIN NICOTINIC ACETYLCHOLINE CONFORMATIONAL FLEXIBILITY LOBELINE RECEPTOR
Ref.: STRUCTURES OF APLYSIA ACHBP COMPLEXES WITH NICOTINIC AGONISTS AND ANTAGONISTS REVEAL DISTINCTIVE BINDING INTERFACES AND CONFORMATIONS. EMBO J. V. 24 3635 2005
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 224 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 2WNJ Kd = 330 nM ZY7 C19 H20 N2 O2 COc1ccc(c(....
6 3C79 Kd = 63 nM IM4 C9 H10 Cl N5 O2 c1cc(ncc1C....
7 2BYS Kd = 0.3 nM LOB C22 H27 N O2 C[N@@]1[C@....
8 2PGZ Kd = 1.8 uM COC C17 H21 N O4 C[N@]1[C@H....
9 2XNV Ki = 5 uM VU3 C21 H24 N2 c1ccc(cc1)....
10 2WN9 Kd = 3 nM ZY5 C18 H18 N2 O2 COc1cc(ccc....
11 2BYR Kd = 2.8 nM MLK C37 H50 N2 O10 CC[N@]1C[C....
12 3C84 Kd = 14 nM TH4 C10 H9 Cl N4 S c1cc(ncc1C....
13 2XYS Ki = 38 nM SY9 C21 H22 N2 O2 c1ccc2c(c1....
14 4BFQ - 083 C21 H18 N6 Cc1cc(nc(n....
15 2YME Kd = 549 nM CWB C18 H24 N4 O Cn1c2ccccc....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 172 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 2WNJ Kd = 330 nM ZY7 C19 H20 N2 O2 COc1ccc(c(....
6 3C79 Kd = 63 nM IM4 C9 H10 Cl N5 O2 c1cc(ncc1C....
7 2BYS Kd = 0.3 nM LOB C22 H27 N O2 C[N@@]1[C@....
8 2PGZ Kd = 1.8 uM COC C17 H21 N O4 C[N@]1[C@H....
9 2XNV Ki = 5 uM VU3 C21 H24 N2 c1ccc(cc1)....
10 2WN9 Kd = 3 nM ZY5 C18 H18 N2 O2 COc1cc(ccc....
11 2BYR Kd = 2.8 nM MLK C37 H50 N2 O10 CC[N@]1C[C....
12 3C84 Kd = 14 nM TH4 C10 H9 Cl N4 S c1cc(ncc1C....
13 2XYS Ki = 38 nM SY9 C21 H22 N2 O2 c1ccc2c(c1....
14 4BFQ - 083 C21 H18 N6 Cc1cc(nc(n....
15 2YME Kd = 549 nM CWB C18 H24 N4 O Cn1c2ccccc....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 145 families.
1 2WNC Kd = 479 nM TKT C17 H20 N2 O2 CN1[C@H]2C....
2 2YMD Kd = 693 uM SRO C10 H12 N2 O c1cc2c(cc1....
3 4DBM Kd = 24 nM 0J0 C22 H28 N5 O2 CN1c2ccccc....
4 2WNJ Kd = 330 nM ZY7 C19 H20 N2 O2 COc1ccc(c(....
5 3C79 Kd = 63 nM IM4 C9 H10 Cl N5 O2 c1cc(ncc1C....
6 2BYS Kd = 0.3 nM LOB C22 H27 N O2 C[N@@]1[C@....
7 2PGZ Kd = 1.8 uM COC C17 H21 N O4 C[N@]1[C@H....
8 2XNV Ki = 5 uM VU3 C21 H24 N2 c1ccc(cc1)....
9 2WN9 Kd = 3 nM ZY5 C18 H18 N2 O2 COc1cc(ccc....
10 2BYR Kd = 2.8 nM MLK C37 H50 N2 O10 CC[N@]1C[C....
11 3C84 Kd = 14 nM TH4 C10 H9 Cl N4 S c1cc(ncc1C....
12 2XYS Ki = 38 nM SY9 C21 H22 N2 O2 c1ccc2c(c1....
13 4BFQ - 083 C21 H18 N6 Cc1cc(nc(n....
14 2YME Kd = 549 nM CWB C18 H24 N4 O Cn1c2ccccc....
15 3ZDH Ki = 0.045 uM XRS C10 H19 N3 O C[C@H](CCO....
16 4ALX Ki = 52 nM IZN C16 H21 N O3 CO[C@H]1CC....
17 1UV6 Kd = 7575 nM CCE C6 H15 N2 O2 C[N+](C)(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ZY7; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 ZY7 1 1
2 ZY5 0.739726 0.954545
Similar Binding Sites
Pocket no: 1; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found: 124
This union binding pocket (no: 1) in the query (biounit: 2bys.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 2BYS LOB 2.106e-20 1
2 4QAC KK3 5.407e-09 0.46937
3 4AFH L0B 8.764e-08 0.45655
4 2X00 GYN 3.353e-08 0.4066
5 3LVW GSH 0.01976 0.35709
6 2JLD AG1 0.01818 0.35456
7 3E2M E2M 0.01551 0.3492
8 1VA6 P2S 0.04695 0.34902
9 2WK9 PLG 0.03358 0.34651
10 4NJS G08 0.03847 0.34546
11 4FHH 0U3 0.04391 0.34244
12 3E9I XAH 0.02858 0.33422
13 1WLE SRP 0.01228 0.33375
14 1KGI T4A 0.01405 0.33325
15 2FR3 REA 0.01706 0.33298
16 2QO4 CHD 0.03598 0.33122
17 4LJ3 C2E 0.01273 0.32796
18 3QXV MTX 0.0112 0.32757
19 3FW3 ETS 0.01657 0.32642
20 2Q7D ANP 0.04357 0.3256
21 4IPH 1FJ 0.04031 0.32362
22 1VJY 460 0.04367 0.32339
23 4HVC HFG 0.006838 0.32308
24 4UXU MLK 9.519e-07 0.32306
25 2Z6D FMN 0.02901 0.32293
26 3DFR MTX 0.005839 0.32291
27 2ADA HPR 0.02957 0.32267
28 1QY1 PRZ 0.01843 0.32257
29 3P7N FMN 0.03536 0.32211
30 4EES FMN 0.04219 0.32194
31 4MK0 29X 0.0402 0.32136
32 2Z6C FMN 0.03663 0.32104
33 1LBL 137 0.03958 0.3202
34 1DZK PRZ 0.01679 0.32001
35 2J3M ATP 0.04684 0.31967
36 2TPI ILE 0.0457 0.31832
37 4R38 RBF 0.04848 0.31723
38 3UYT 0CK 0.00286 0.31635
39 4CQE CQE 0.02085 0.31482
40 3V8S 0HD 0.01816 0.31437
41 1M21 PHE 0.03255 0.31404
42 1GKZ ADP 0.04155 0.31373
43 3BQC EMO 0.03643 0.31369
44 2GQS C2R 0.0201 0.31327
45 4BBF O19 0.01919 0.3128
46 2FLI DX5 0.04275 0.31277
47 1W8S FBP 0.02045 0.31223
48 4I5C C5I 0.04823 0.3117
49 4E4N 0NL 0.0333 0.31094
50 1LNM DTX 0.04185 0.31057
51 1Z9O GLU 0.04387 0.30962
52 2W14 WR2 0.03263 0.30931
53 4LRJ ANP 0.02257 0.30877
54 1N5S ADL 0.04668 0.3086
55 2J9D AMP 0.03813 0.30832
56 3DP9 BIG 0.03136 0.30804
57 1J3R 6PG 0.02498 0.30764
58 4QPM ADP 0.04535 0.30743
59 3P2H NOO 0.02216 0.30644
60 3FP0 FP0 0.02078 0.30615
61 1VMK GUN 0.003826 0.30575
62 1EYR CDP 0.04757 0.3057
63 2J9D ADP 0.04238 0.30563
64 3ACL 3F1 0.03413 0.30544
65 4FE2 AIR 0.01735 0.30534
66 3ZXE PGZ 0.02402 0.30447
67 3B6R ADP 0.03725 0.30264
68 2RJH DCS 0.03231 0.30157
69 4IAW LIZ 0.03224 0.30069
70 4UWH JXM 0.03351 0.29998
71 3AJH BL3 0.05 0.29867
72 4DSU BZI 0.007223 0.29865
73 2R5V HHH 0.03391 0.29813
74 1N7F ALA 0.009104 0.29782
75 3UZP 0CK 0.02199 0.29741
76 1I1E DM2 0.006835 0.29723
77 2GZM DGL 0.02713 0.29584
78 3ZZH ARG 0.04298 0.29413
79 2J9L ATP 0.01594 0.29361
80 4KYS VIB 0.01349 0.29089
81 3PE2 E1B 0.0471 0.29057
82 2YKL NLD 0.00616 0.29037
83 3U40 ADN 0.04195 0.28988
84 4K55 H6P 0.000883 0.28972
85 4NAE 1GP 0.01518 0.28949
86 2XG5 EC5 0.005002 0.28918
87 1VRP ADP 0.03045 0.28862
88 3M3E GAL 0.008536 0.28822
89 3ZGJ RMN 0.04178 0.28799
90 2F6U CIT 0.02407 0.28782
91 4NZF ARB 0.04997 0.28765
92 1SR9 KIV 0.03833 0.28695
93 3U6W KIV 0.04472 0.28566
94 3CBC DBS 0.002516 0.28538
95 2XG5 EC2 0.001136 0.28525
96 1WW5 SGA 0.02185 0.28519
97 4BMB LAT 0.03462 0.28452
98 4J6W CTP 0.04203 0.28444
99 2HO2 PRO 0.01807 0.28357
100 3SZB I1E 0.01829 0.28342
101 2G30 ALA 0.0001962 0.28286
102 2CBT TH2 0.04132 0.28224
103 4K6B GLU 0.0228 0.28216
104 1C3X 8IG 0.02191 0.28105
105 3ZJX BOG 0.01015 0.28003
106 1NGP NPA 0.04709 0.28001
107 3JU6 ARG 0.0184 0.27991
108 3JU6 ANP 0.048 0.27922
109 3AJ4 SEP 0.03466 0.27911
110 2DDQ HRB 0.04982 0.27904
111 2WZ5 MET 0.0004698 0.27887
112 1I31 PHE 0.036 0.27856
113 3WXL ADP 0.03697 0.2785
114 4NS0 PIO 0.01621 0.27795
115 1G51 AMP 0.03002 0.27576
116 4N14 WR7 0.006531 0.2736
117 1EVH ACE 0.03262 0.27303
118 4FK7 P34 0.008846 0.27281
119 3A16 PXO 0.01074 0.27241
120 2YMZ LAT 0.01557 0.27079
121 3PPQ CHT 0.04394 0.26955
122 3DZ6 PUT 0.03666 0.26905
123 4L4J NAG 0.01047 0.26743
124 1NJJ GET 0.02788 0.26578
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