Receptor
PDB id Resolution Class Description Source Keywords
1H8S 2.4 Å NON-ENZYME: IMMUNE THREE-DIMENSIONAL STRUCTURE OF ANTI-AMPICILLIN SINGLE CHAIN FRAGMENT COMPLEXED WITH THE HAPTEN. MUS MUSCULUS ANTI-AMPICILLIN ANTIBODIES
Ref.: SELECTION, CHARACTERIZATION AND X-RAY STRUCTURE OF ANTI-AMPICILLIN SINGLE-CHAIN FV FRAGMENTS FROM PHAGE-DISPLAYED MURINE ANTIBODY LIBRARIES J.MOL.BIOL. V. 309 671 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AIC A:1000;
Valid;
none;
Kd = 1.54 uM
349.405 C16 H19 N3 O4 S CC1([...
SO4 A:1001;
A:1002;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1H8S 2.4 Å NON-ENZYME: IMMUNE THREE-DIMENSIONAL STRUCTURE OF ANTI-AMPICILLIN SINGLE CHAIN FRAGMENT COMPLEXED WITH THE HAPTEN. MUS MUSCULUS ANTI-AMPICILLIN ANTIBODIES
Ref.: SELECTION, CHARACTERIZATION AND X-RAY STRUCTURE OF ANTI-AMPICILLIN SINGLE-CHAIN FV FRAGMENTS FROM PHAGE-DISPLAYED MURINE ANTIBODY LIBRARIES J.MOL.BIOL. V. 309 671 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 1H8S Kd = 1.54 uM AIC C16 H19 N3 O4 S CC1([C@@H]....
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 1H8S Kd = 1.54 uM AIC C16 H19 N3 O4 S CC1([C@@H]....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 1X9Q Kd = 0.27 pM FLU C20 H12 O5 c1ccc(c(c1....
2 1SVZ - PRO GLN PHE SER LEU TRP LYS ARG n/a n/a
3 1H8S Kd = 1.54 uM AIC C16 H19 N3 O4 S CC1([C@@H]....
4 3WBD - SIA SIA SIA SIA SIA SIA SIA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AIC; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 AIC 1 1
2 PN1 1 1
3 PNN 0.565789 0.898305
4 IP1 0.5 0.84127
5 ZZ7 0.439024 0.803571
6 AIX 0.428571 0.818182
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1H8S; Ligand: AIC; Similar sites found: 82
This union binding pocket(no: 1) in the query (biounit: 1h8s.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3VPD ANP 0.01775 0.40726 0.793651
2 5IXH OTP 0.002809 0.47294 1.24224
3 1Y0G 8PP 0.007452 0.45026 1.5873
4 2OCI TYC 0.01099 0.40679 1.5873
5 4DE9 VTP 0.007664 0.4375 1.98413
6 3W68 VIV 0.007601 0.42748 1.98413
7 5IXG OTP 0.0008867 0.50284 2.36686
8 1H2K OGA 0.006399 0.42142 2.38095
9 3P3N AKG 0.007863 0.41553 2.38095
10 1H2M OGA 0.007969 0.41541 2.38095
11 1UAS GLA 0.007946 0.40781 2.38095
12 1KTC NGA 0.00852 0.40076 2.38095
13 4WW7 AMP 0.02468 0.40005 2.38095
14 5EW9 5VC 0.02725 0.4479 2.77778
15 5A5W GUO 0.03038 0.41562 2.77778
16 3ICS FAD 0.03799 0.40946 2.77778
17 5M12 7D0 0.003764 0.40627 3.1746
18 3GL0 HXX 0.01087 0.40619 3.1746
19 4EVQ PHB 0.009853 0.40589 3.1746
20 4WCX MET 0.01265 0.40339 3.1746
21 4NZF ARB 0.00859 0.40096 3.1746
22 3UXL CFI 0.0327 0.41479 3.57143
23 1OJK GLC BGC 0.01043 0.40217 3.57143
24 1OJJ GLC GAL 0.0105 0.40203 3.57143
25 5VC5 96M 0.0327 0.40097 3.57143
26 1H2B NAJ 0.04477 0.40074 3.57143
27 1ERB ETR 0.01118 0.42503 3.82514
28 1ZB6 DIN 0.0104 0.42801 3.96825
29 3MKK GLC BGC 0.008815 0.40821 3.96825
30 1XL8 152 0.01156 0.40742 3.96825
31 2OVW CBI 0.01097 0.40574 3.96825
32 1WOR RED 0.03023 0.40275 3.96825
33 1X0P FAD 0.01609 0.40011 4.1958
34 2GC0 PAN 0.007342 0.42095 4.25532
35 1ZHX HC3 0.01704 0.41423 4.3379
36 4RW3 IPD 0.003707 0.42358 4.36508
37 4C2V YJA 0.0182 0.41673 4.54545
38 4C2X NHW 0.03976 0.40929 4.7619
39 2GJ5 VD3 0.008134 0.44319 4.93827
40 4D06 NAR 0.01613 0.40937 4.947
41 1T27 PCW 0.02804 0.41928 5.15873
42 1REQ DCA 0.04661 0.4081 5.15873
43 2V1O COA 0.0149 0.41722 5.29801
44 4R0M FA5 0.01053 0.42637 5.44323
45 3H55 GLA 0.003847 0.42802 5.55556
46 5FLJ QUE 0.02603 0.40044 5.55556
47 2VAR ANP 0.02466 0.40007 5.55556
48 5A3T MMK 0.006962 0.43966 5.95238
49 5F3I 5UJ 0.02493 0.4029 5.95238
50 1V7R CIT 0.003293 0.43001 6.45161
51 1KGI T4A 0.004922 0.43865 6.74603
52 4D4U FUC GAL 0.002305 0.42789 6.74603
53 4WVW SLT 0.005646 0.42264 6.94444
54 4R38 RBF 0.01891 0.40421 7.14286
55 4JH6 FCN 0.006323 0.41254 7.24638
56 5DQ8 FLF 0.006359 0.4417 7.53968
57 1ZK4 NAP 0.04441 0.40392 7.56972
58 4IEN GDP 0.01719 0.40074 7.97546
59 2X32 OTP 0.009511 0.44815 8.33333
60 2X34 UQ8 0.01146 0.44377 8.33333
61 2TPS TPS 0.02368 0.40689 8.37004
62 3I7V ATP 0.008597 0.40257 8.95522
63 2A8Y MTA 0.01569 0.40827 9.12698
64 2I6A 5I5 0.01876 0.4008 9.12698
65 1WBI BTN 0.01562 0.40073 9.30233
66 3L9R L9R 0.03627 0.40562 9.52381
67 3E7O 35F 0.03715 0.40175 9.52381
68 5FUI APY 0.01012 0.40833 9.84848
69 4MNS 2AX 0.02355 0.42754 9.92064
70 3MTX PGT 0.02631 0.41078 9.93377
71 1N5S ADL 0.01067 0.41093 10.7143
72 2A4W BLM 0.009113 0.43097 11.5942
73 5J8O 6GZ 0.01201 0.4084 16.129
74 5H9Q TD2 0.005774 0.41542 21.2903
75 2ALG HP6 0.009678 0.42052 23.913
76 2ALG DAO 0.009678 0.42052 23.913
77 3HUJ AGH 0.04891 0.40932 27.2358
78 5J75 6GQ 0.0001097 0.50542 33.7302
79 4GQP B40 0.00002872 0.46912 33.7349
80 5ALC TIQ 0.003617 0.45161 38.8889
81 5NBW 8SK 0.000001168 0.5591 42.3423
82 4YHO 4CC 0.006444 0.42571 42.3423
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