Receptor
PDB id Resolution Class Description Source Keywords
2E27 1.7 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF FV FRAGMENT OF ANTI-CIGUATOXIN ANTIBODY WITH ABC-RING OF CIGUATOXIN MUS MUSCULUS IMMUNOGLOBULIN FOLD IMMUNE SYSTEM
Ref.: CRITICAL CONTRIBUTION OF AROMATIC RINGS TO SPECIFIC RECOGNITION OF POLYETHER RINGS. THE CASE OF CIGUATO CTX3C-ABC AND ITS SPECIFIC ANTIBODY 1C49. J.BIOL.CHEM. V. 283 12259 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AB0 H:6001;
Valid;
none;
Ka = 2220000000 M^-1
344.357 C16 H24 O8 COCO[...
DMS H:7001;
L:7002;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
GOL H:5002;
H:5003;
H:5005;
L:5001;
L:5004;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2E27 1.7 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF FV FRAGMENT OF ANTI-CIGUATOXIN ANTIBODY WITH ABC-RING OF CIGUATOXIN MUS MUSCULUS IMMUNOGLOBULIN FOLD IMMUNE SYSTEM
Ref.: CRITICAL CONTRIBUTION OF AROMATIC RINGS TO SPECIFIC RECOGNITION OF POLYETHER RINGS. THE CASE OF CIGUATO CTX3C-ABC AND ITS SPECIFIC ANTIBODY 1C49. J.BIOL.CHEM. V. 283 12259 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 2E27 Ka = 2220000000 M^-1 AB0 C16 H24 O8 COCO[C@H]1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 families.
1 2E27 Ka = 2220000000 M^-1 AB0 C16 H24 O8 COCO[C@H]1....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 2BFV - STG C24 H32 O9 C[C@]12CC[....
2 1BFV Ka ~ 10000000 M^-1 STG C24 H32 O9 C[C@]12CC[....
3 1CFV Ka ~ 100000000 M^-1 E3G C24 H30 O8 C[C@]12CC[....
4 2CJU - PHX C14 H14 N2 O4 c1ccc(cc1)....
5 1WZ1 - DNS C18 H25 N3 O4 S CN(C)c1ccc....
6 43CA Kd < 1 uM NPO C6 H5 N O3 c1cc(ccc1[....
7 3DUS - KDO C8 H14 O8 C1[C@H]([C....
8 3DUR - KDO C8 H14 O8 C1[C@H]([C....
9 3DV6 - KDO C8 H14 O8 C1[C@H]([C....
10 1DL7 Kd = 0.32 uM NCH C11 H18 N2 O6 P C[N+](C)(C....
11 2E27 Ka = 2220000000 M^-1 AB0 C16 H24 O8 COCO[C@H]1....
12 1OAR Kd = 40 nM AZN C14 H8 O7 S c1ccc2c(c1....
13 2BJM Ka < 100000 M^-1 ANF C14 H10 O c1ccc2c(c1....
14 1A6V - NPC C14 H17 N2 O6 c1cc(c(cc1....
15 3T0X - DIW C26 H29 N2 O3 S CC1(c2cccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AB0; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 AB0 1 1
2 END 0.422222 0.704545
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2E27; Ligand: AB0; Similar sites found: 47
This union binding pocket(no: 1) in the query (biounit: 2e27.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ZMF CMP 0.008272 0.41166 1.68067
2 2HZQ STR 0.01035 0.41256 2.52101
3 1XIM XYL 0.004785 0.4099 2.52101
4 4WN5 MVC 0.002169 0.44479 2.6087
5 2XN5 FUN 0.008014 0.40812 3.36134
6 2X34 UQ8 0.006109 0.44958 4.7619
7 2X32 OTP 0.00668 0.44757 4.7619
8 5TPU TYD 0.02242 0.40129 4.7619
9 1T27 PCW 0.01379 0.42778 5.04202
10 4N14 WR7 0.001394 0.46288 5.55556
11 5FQK 6NT 0.003566 0.43787 5.88235
12 1BHX ASP PHE GLU GLU ILE 0.00265 0.42004 6.66667
13 3KRR DQX 0.01409 0.44033 6.72269
14 5EZ1 ICB 0.02106 0.40005 6.72269
15 1GT4 UNA 0.007299 0.41022 7.14286
16 5A5W GUO 0.005242 0.4473 7.56302
17 3BJK CIT 0.01158 0.42231 7.56302
18 3GL0 HXX 0.006391 0.40843 7.56302
19 4UWJ MYA 0.0153 0.4397 7.93651
20 4UWJ 7L5 0.0153 0.4397 7.93651
21 4WVW SLT 0.01241 0.40804 7.93651
22 5IXG OTP 0.04127 0.40565 7.93651
23 5IXH OTP 0.02679 0.41114 8.40336
24 5IH9 6BF 0.02183 0.41073 8.40336
25 3H7J PPY 0.01033 0.40107 8.40336
26 4BVA T3 0.02223 0.41436 8.73016
27 5ISY NAD 0.002268 0.42907 9.2437
28 2CDO GAL AAL GAL AAL GAL AAL 0.007824 0.42187 9.2437
29 5IN3 G1P 0.0025 0.44374 9.52381
30 1REQ DCA 0.03862 0.40554 10.084
31 3KFF XBT 0.01511 0.40368 10.084
32 4MNS 2AX 0.02442 0.41916 10.3175
33 5HZX 2GE 0.008369 0.40724 10.3175
34 3WG3 A2G GAL NAG FUC 0.006042 0.40018 10.3175
35 2J9D AMP 0.009786 0.4063 11.7647
36 3SXF BK5 0.006473 0.4361 12.6984
37 2XIQ MLC 0.0206 0.40624 12.6984
38 3MJY IJZ 0.01426 0.4178 13.4454
39 3MJY FMN 0.01426 0.4178 13.4454
40 1GQG DCD 0.008086 0.41743 13.4454
41 2TPS TPS 0.004141 0.43623 14.2857
42 4FG8 ATP 0.009623 0.41039 14.2857
43 2YG2 S1P 0.005587 0.42513 16.8067
44 2YG2 FLC 0.007328 0.42419 16.8067
45 1ZHX HC3 0.01088 0.41584 17.4603
46 4LED XXR 0.02395 0.40259 17.6471
47 3LXK MI1 0.00553 0.43161 21.8487
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