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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 1443 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 1205 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 (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 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 5YD4 Kd = 13 uM ASP ILE ASN TYR TYR ALA SER GLU PRO n/a n/a
5 5YY4 Kd = 98 nM ASP ILE ASN TYS TYS THR SER GLU PRO n/a n/a
6 5YD3 Kd = 480 nM ASP ILE ASN TYR TYR THR SER GLU PRO n/a n/a
7 5YD5 Kd = 1.3 uM ASP ILE ALA TYR TYR THR SER GLU PRO n/a n/a
8 4H0I - MMA C7 H14 O6 CO[C@@H]1[....
9 5VF2 - TRE C12 H22 O11 C([C@@H]1[....
10 5J75 Ki = 0.63 nM 6GQ C19 H24 N4 O3 S Cc1ccc(cc1....
11 5A2K - ALA PRO ASP THR ARG PRO A2G n/a n/a
12 5A2L - ALA PRO ASP CYS ARG PRO A2G n/a n/a
13 5A2I - ALA PRO ASP SER ARG PRO A2G n/a n/a
14 5A2J - ALA PRO ASP THR ARG PRO n/a n/a
15 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 with APoc: 100
This union binding pocket(no: 1) in the query (biounit: 4gqp.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 5ML3 DL3 1.34228
2 5HV0 AKG 1.38249
3 3V4S ADP 1.60643
4 4BVA T3 2.00803
5 4P8K FAD 2.00803
6 4P8K 38C 2.00803
7 2WA4 069 2.00803
8 4L3L 5FI 2.00803
9 5VZ0 ADP 2.00803
10 5Y9D FAD 2.00803
11 4OTH DRN 2.00803
12 1Y0G 8PP 2.09424
13 4CRL C1I 2.40964
14 5J6D 6H5 2.40964
15 5L01 6Z4 2.40964
16 1EGD FAD 2.40964
17 2ZX7 ZX7 2.40964
18 1M3U KPL 2.40964
19 1PZO CBT 2.40964
20 4NZN 2OU 2.40964
21 4NZN ANP 2.40964
22 5WS9 ATP 2.40964
23 3KPX CZH 2.52525
24 2GC0 PAN 2.65957
25 5NLD LBT 2.8777
26 5ANU 58T 3.16456
27 3PQB VGP 3.21285
28 6CD1 PLG 3.21285
29 1OLT SAM 3.21285
30 1GQG DCD 3.21285
31 3QP8 HL0 3.26087
32 5JSP DQY 3.48259
33 3FW9 SLX 3.61446
34 3STD MQ0 3.61446
35 5KJU 6TO 3.61446
36 5TCI 79V 3.61446
37 5DX8 SFG 3.61446
38 3SAO NKN 3.75
39 6E08 NAP 4.01606
40 1X0P FAD 4.1958
41 1GT4 UNA 4.40252
42 5A3T MMK 4.41767
43 5BRT CH9 4.41767
44 3WG3 A2G GAL NAG FUC 4.41767
45 5IVE 6E8 4.81928
46 1ZB6 DIN 4.81928
47 1ZB6 GST 4.81928
48 1QIN GIP 4.91803
49 2VGD XYP XYP 5.04587
50 5ZCT ANP 5.22088
51 4LCQ URQ 5.22088
52 5FLJ QUE 5.37634
53 4FIL 0UE 5.62249
54 5E2N V14 5.62249
55 3ZDS M8O 5.62249
56 3EM0 CHD 5.7971
57 2FTB OLA 6.0241
58 3WY2 BGC 6.0241
59 6FE1 V14 6.0241
60 3VOT ADP 6.0241
61 1Y9Q MED 6.25
62 2E56 MYR 6.25
63 5OO5 UUA 6.45161
64 4UHL VFV 6.82731
65 1ZOA 140 7.22892
66 2JIG PD2 7.63052
67 2R5V HHH 7.63052
68 5YU3 NAD 8.83534
69 5YU3 PRO 8.83534
70 5U98 1KX 9.09091
71 1QFT HSM 9.14286
72 1QY1 PRZ 9.1954
73 5I35 ANP 9.23695
74 3VBK 0FX 9.63855
75 3VBK COA 9.63855
76 2X06 NAD 10.0402
77 3G08 FEE 10.101
78 3ZW2 NAG GAL FUC 10.3448
79 2WOE AR6 10.4418
80 3VPB ADP 10.7143
81 3N0Y APC 11.1732
82 3O7U O7U 11.245
83 5GOP SUC 11.245
84 1J3R 6PG 11.5789
85 4E93 GUI 18.4739
86 2OMN IPH 31.7972
87 1H8S AIC 33.7349
88 1IGJ DGX 35.1598
89 5TKJ ALA VAL GLY ILE GLY ALA VAL PHE 35.1598
90 3KDM TES 35.3211
91 4TUO SIA GAL SIA GLC NGA 35.9091
92 2DDQ HRB 36.2385
93 5XQW 8EU 37.9147
94 2YKL NLD 38.2075
95 1MJJ HAL 38.3562
96 1MH5 HAL 38.8128
97 6BE3 NAG 39.2071
98 3HNT AXR BXY BXY BXX 39.2523
99 1MEX RAC 39.9061
100 2Z93 END 46.0094
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