Receptor
PDB id Resolution Class Description Source Keywords
4GQP 2 Å NON-ENZYME: OTHER STRUCTURE BASED DESIGN OF SUB-NANOMOLAR AFFINITY ANTI-METHAM SINGLE CHAIN ANTIBODIES. MUS MUSCULUS ANTIBODY METH COMPLEX IMMUNOGLOBULIN FOLD ANTI-METH SINGLEANTIBODY FREE METH CONCENTRATION METHAMPHETAMINE VASCULAIMMUNE SYSTEM
Ref.: AFFINITY IMPROVEMENT OF A THERAPEUTIC ANTIBODY TO METHAMPHETAMINE AND AMPHETAMINE THROUGH STRUCTURE-B ANTIBODY ENGINEERING. SCI REP V. 4 3673 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
B40 H:1201;
Valid;
none;
Kd = 0.79 nM
149.233 C10 H15 N C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4GQP 2 Å NON-ENZYME: OTHER STRUCTURE BASED DESIGN OF SUB-NANOMOLAR AFFINITY ANTI-METHAM SINGLE CHAIN ANTIBODIES. MUS MUSCULUS ANTIBODY METH COMPLEX IMMUNOGLOBULIN FOLD ANTI-METH SINGLEANTIBODY FREE METH CONCENTRATION METHAMPHETAMINE VASCULAIMMUNE SYSTEM
Ref.: AFFINITY IMPROVEMENT OF A THERAPEUTIC ANTIBODY TO METHAMPHETAMINE AND AMPHETAMINE THROUGH STRUCTURE-B ANTIBODY ENGINEERING. SCI REP V. 4 3673 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4GQP Kd = 0.79 nM B40 C10 H15 N C[C@@H](Cc....
2 3GKZ Kd = 10 nM B40 C10 H15 N C[C@@H](Cc....
3 3GM0 Kd = 17 nM B41 C11 H15 N O2 C[C@@H](Cc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4GQP Kd = 0.79 nM B40 C10 H15 N C[C@@H](Cc....
2 3GKZ Kd = 10 nM B40 C10 H15 N C[C@@H](Cc....
3 3GM0 Kd = 17 nM B41 C11 H15 N O2 C[C@@H](Cc....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4GQP Kd = 0.79 nM B40 C10 H15 N C[C@@H](Cc....
2 3GKZ Kd = 10 nM B40 C10 H15 N C[C@@H](Cc....
3 3GM0 Kd = 17 nM B41 C11 H15 N O2 C[C@@H](Cc....
4 4H0I - MMA C7 H14 O6 CO[C@@H]1[....
5 5J75 Ki = 0.63 nM 6GQ C19 H24 N4 O3 S Cc1ccc(cc1....
6 5A2K - ALA PRO ASP THR ARG PRO A2G n/a n/a
7 5A2L - ALA PRO ASP CYS ARG PRO A2G n/a n/a
8 5A2I - ALA PRO ASP SER ARG PRO A2G n/a n/a
9 5A2J - ALA PRO ASP THR ARG PRO n/a n/a
10 5FXC - ALA PRO ASP THR ARG PRO n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: B40; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 B40 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4GQP; Ligand: B40; Similar sites found: 59
This union binding pocket(no: 1) in the query (biounit: 4gqp.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4XBT 3ZQ 0.01442 0.41454 1.29032
2 4XBT FLC 0.02088 0.4094 1.29032
3 5ML3 DL3 0.009835 0.43759 1.34228
4 5HV0 AKG 0.01285 0.40778 1.38249
5 4BVA T3 0.008776 0.44953 2.00803
6 4P8K 38C 0.0272 0.43539 2.00803
7 4L3L 5FI 0.0208 0.41172 2.00803
8 5W10 CMP 0.01423 0.41002 2.00803
9 5VZ0 ADP 0.01149 0.40919 2.00803
10 4OTH DRN 0.01951 0.40408 2.00803
11 1Y0G 8PP 0.01204 0.43886 2.09424
12 4CRL C1I 0.01113 0.43456 2.40964
13 5L01 6Z4 0.01582 0.41847 2.40964
14 1EGD FAD 0.02111 0.41616 2.40964
15 2ZX7 ZX7 0.01391 0.41205 2.40964
16 4N1T 2GD 0.004738 0.45721 3.14465
17 3PQB VGP 0.004303 0.44639 3.21285
18 1GQG DCD 0.02546 0.40233 3.21285
19 3QP8 HL0 0.01111 0.41392 3.26087
20 5JSP DQY 0.002949 0.4283 3.48259
21 3FW9 SLX 0.005238 0.44848 3.61446
22 5KJU 6TO 0.01946 0.41147 3.61446
23 5TCI 79V 0.03207 0.40496 3.61446
24 5DX8 SFG 0.02751 0.40439 3.61446
25 3SAO NKN 0.003889 0.43324 3.75
26 5A3T MMK 0.01154 0.43413 4.41767
27 3WG3 A2G GAL NAG FUC 0.01199 0.40739 4.41767
28 5IVE 6E8 0.01354 0.4295 4.81928
29 1ZB6 DIN 0.02436 0.41245 4.81928
30 1ZB6 GST 0.02468 0.41018 4.81928
31 2VGD XYP XYP 0.004325 0.4253 5.04587
32 4LCQ URQ 0.01719 0.4028 5.22088
33 5FLJ QUE 0.01555 0.41531 5.37634
34 4QJP V1F 0.02012 0.41203 5.62249
35 3ZDS M8O 0.01435 0.40279 5.62249
36 3VOT ADP 0.01066 0.40656 6.0241
37 1Y9Q MED 0.002858 0.41377 6.25
38 5OO5 UUA 0.012 0.41668 6.45161
39 4UHL VFV 0.0321 0.41367 6.82731
40 1ZOA 140 0.02262 0.41782 7.22892
41 2JIG PD2 0.002608 0.44031 7.63052
42 2GJ5 VD3 0.02604 0.41771 8.02469
43 5U98 1KX 0.01502 0.42799 9.09091
44 1QY1 PRZ 0.01594 0.4112 9.1954
45 5I35 ANP 0.01584 0.41221 9.23695
46 5JCA NDP 0.04629 0.41986 10.0402
47 3G08 FEE 0.04616 0.41236 10.101
48 3ZW2 NAG GAL FUC 0.002503 0.44614 10.3448
49 1J3R 6PG 0.004156 0.43262 11.5789
50 2OMN IPH 0.001658 0.42986 31.7972
51 1H8S AIC 0.00002872 0.46912 33.7349
52 1IGJ DGX 0.00000004475 0.67649 35.1598
53 2DQU CPD 0.02883 0.40661 35.6164
54 4TUO SIA GAL SIA GLC NGA 0.007126 0.42531 35.9091
55 2DDQ HRB 0.0001746 0.50133 36.2385
56 2YKL NLD 0.00002738 0.44665 38.2075
57 1MJJ HAL 0.00000008843 0.70393 38.3562
58 1MEX RAC 0.00001196 0.57242 39.9061
59 2Z93 END 0.0007209 0.46414 46.0094
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