Receptor
PDB id Resolution Class Description Source Keywords
1FA2 2.3 Å EC: 3.2.1.2 CRYSTAL STRUCTURE OF BETA-AMYLASE FROM SWEET POTATO IPOMOEA BATATAS TIM BARREL HYDROLASE
Ref.: CRYSTALLIZATION, MOLECULAR REPLACEMENT SOLUTION, AN REFINEMENT OF TETRAMERIC BETA-AMYLASE FROM SWEET PO PROTEINS V. 21 105 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DTT A:1409;
Invalid;
none;
submit data
154.251 C4 H10 O2 S2 C([C@...
RR7 GLC B:1;
Valid;
none;
submit data
326.298 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1FA2 2.3 Å EC: 3.2.1.2 CRYSTAL STRUCTURE OF BETA-AMYLASE FROM SWEET POTATO IPOMOEA BATATAS TIM BARREL HYDROLASE
Ref.: CRYSTALLIZATION, MOLECULAR REPLACEMENT SOLUTION, AN REFINEMENT OF TETRAMERIC BETA-AMYLASE FROM SWEET PO PROTEINS V. 21 105 1995
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5WQU - GLC GLC GLC GLC n/a n/a
2 1FA2 - RR7 GLC n/a n/a
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1BTC - GLC GLC GLC GLC GLC GLC n/a n/a
2 1WDS - BGC GLC n/a n/a
3 1Q6D Kd = 0.46 mM GLC GLC n/a n/a
4 1BYC - BGC GLC GLC GLC n/a n/a
5 1V3H - GLC GLC GLC GLC GLC n/a n/a
6 1BYD - RR7 GLC n/a n/a
7 1Q6E Kd = 2.4 mM GLC GLC n/a n/a
8 1BFN Ki = 1.64 mM GLC GLC GLC GLC GLC GLC GLC n/a n/a
9 1WDQ Kd = 10.45 mM GLC GLC n/a n/a
10 1BYB - GLC GLC GLC GLC n/a n/a
11 1WDR Kd = 3.05 mM GLC GLC GLC GLC n/a n/a
12 1Q6C Kd = 5.1 mM GLC GLC n/a n/a
13 1V3I - BGC GLC n/a n/a
14 1Q6F - GLC BGC n/a n/a
15 1Q6G Kd = 8.8 mM GLC GLC n/a n/a
16 2XFF - BGC GLC AC1 n/a n/a
17 2XGI - J5B C10 H20 O7 C[C@H](CCO....
18 2XFY - GLC GLC GLC GLC GLC GLC n/a n/a
19 2XG9 Ki = 70 uM NOJ GLC n/a n/a
20 1B1Y - BGC GLC n/a n/a
21 5WQU - GLC GLC GLC GLC n/a n/a
22 1FA2 - RR7 GLC n/a n/a
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1BTC - GLC GLC GLC GLC GLC GLC n/a n/a
2 1WDS - BGC GLC n/a n/a
3 1Q6D Kd = 0.46 mM GLC GLC n/a n/a
4 1BYC - BGC GLC GLC GLC n/a n/a
5 1V3H - GLC GLC GLC GLC GLC n/a n/a
6 1BYD - RR7 GLC n/a n/a
7 1Q6E Kd = 2.4 mM GLC GLC n/a n/a
8 1BFN Ki = 1.64 mM GLC GLC GLC GLC GLC GLC GLC n/a n/a
9 1WDQ Kd = 10.45 mM GLC GLC n/a n/a
10 1BYB - GLC GLC GLC GLC n/a n/a
11 1WDR Kd = 3.05 mM GLC GLC GLC GLC n/a n/a
12 1Q6C Kd = 5.1 mM GLC GLC n/a n/a
13 1V3I - BGC GLC n/a n/a
14 1Q6F - GLC BGC n/a n/a
15 1Q6G Kd = 8.8 mM GLC GLC n/a n/a
16 2XFF - BGC GLC AC1 n/a n/a
17 2XGI - J5B C10 H20 O7 C[C@H](CCO....
18 2XFY - GLC GLC GLC GLC GLC GLC n/a n/a
19 2XG9 Ki = 70 uM NOJ GLC n/a n/a
20 1B1Y - BGC GLC n/a n/a
21 5WQU - GLC GLC GLC GLC n/a n/a
22 1FA2 - RR7 GLC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: RR7 GLC; Similar ligands found: 87
No: Ligand ECFP6 Tc MDL keys Tc
1 RR7 GLC 1 1
2 BGC OXZ 0.589286 0.708333
3 BQZ 0.571429 0.857143
4 BGC OXZ BGC 0.53125 0.729167
5 BGC GLA GAL 0.518519 0.942857
6 5QP 0.517241 0.888889
7 GAL GLA 0.509091 0.942857
8 MBG GAL 0.491228 0.891892
9 MGL GAL 0.491228 0.891892
10 MBG GLA 0.490909 0.891892
11 9MR 0.483333 0.790698
12 IFM BGC 0.483333 0.755556
13 MAN BMA BMA 0.47619 0.944444
14 NOJ GLC 0.47541 0.702128
15 GLC DMJ 0.47541 0.702128
16 GLC GLC GLC GLC BGC GLC GLC 0.474576 0.942857
17 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.474576 0.942857
18 MAN BMA BMA BMA BMA BMA BMA 0.474576 0.942857
19 GCU BGC 0.467742 0.864865
20 CJX 0.467742 0.723404
21 BGC BGC BGC BGC BGC 0.466667 0.942857
22 BGC BGC BGC 0.466667 0.942857
23 BGC BGC BGC BGC BGC BGC BGC 0.466667 0.942857
24 GLC BGC BGC BGC 0.466667 0.942857
25 BGC BGC BGC BGC BGC BGC 0.466667 0.942857
26 RZM 0.465517 0.733333
27 GDQ GLC 0.460317 0.673469
28 GLC EDO GLC 0.459016 0.944444
29 7D1 MAN 0.457627 0.891892
30 MAN GLA ABE 0.457143 0.918919
31 GLC BGC FUC GAL 0.454545 0.916667
32 BGC FUC GAL 0.454545 0.916667
33 MAN MNM 0.451613 0.673469
34 NOY BGC 0.451613 0.673469
35 FUC GAL 0.45 0.888889
36 MAN MAN 0.448276 0.888889
37 ABL 0.444444 0.708333
38 BGC XGP 0.444444 0.75
39 FRU BMA 0.442623 0.894737
40 MAN IPD MAN 0.442623 0.75
41 G2I 0.441176 0.813953
42 G3I 0.441176 0.813953
43 GAL FUC GAL 0.439394 0.916667
44 GPM GLC 0.4375 0.772727
45 BGC GAL GLA 0.4375 0.942857
46 MAN G63 0.4375 0.66
47 MMA GLA ABE 0.43662 0.871795
48 IPD MAN 0.435484 0.704545
49 AHR FUB 0.433962 0.810811
50 G2F BGC BGC BGC BGC BGC 0.432836 0.825
51 MAN MAN BMA 0.432836 0.944444
52 G2F SHG BGC BGC 0.430769 0.846154
53 TVD GAL 0.430769 0.647059
54 BGC 5VQ GAL GLA 0.430769 0.846154
55 NAG GAL 0.430769 0.702128
56 BMA MAN MAN 0.424242 0.942857
57 GLC 7LQ 0.421875 0.837838
58 DGO MAN 0.419355 0.864865
59 CK0 0.414286 0.723404
60 ISX 0.412698 0.767442
61 MBG 0.411765 0.810811
62 AMG 0.411765 0.810811
63 GYP 0.411765 0.810811
64 GAL SO4 GAL 0.411765 0.634615
65 BGC BGC BGC BGC BGC BGC BGC BGC 0.411765 0.942857
66 MMA MAN MAN 0.411765 0.891892
67 MMA 0.411765 0.810811
68 NAG BMA 0.411765 0.66
69 GLC NBU GAL GLA 0.411765 0.804878
70 GLC G6P 0.409836 0.75
71 MGC GAL 0.409091 0.673469
72 BDF GLC 0.409091 0.918919
73 A2G GAL 0.409091 0.702128
74 XYS GLC GLC 0.408451 0.916667
75 GLC IFM 0.40625 0.733333
76 MAN MAN MAN GLC 0.405797 0.942857
77 FRU BGC BGC BGC 0.405797 0.921053
78 MAN NAG GAL 0.405405 0.702128
79 LG9 GLC 0.402985 0.611111
80 LSE 0.402778 0.66
81 DMU 0.4 0.790698
82 BGC BGC XYS GAL 0.4 1
83 GAL NAG GAL 0.4 0.702128
84 LMU 0.4 0.790698
85 LMT 0.4 0.790698
86 UMQ 0.4 0.790698
87 NGT GAL 0.4 0.634615
Similar Ligands (3D)
Ligand no: 1; Ligand: RR7 GLC; Similar ligands found: 49
No: Ligand Similarity coefficient
1 BGC GLC 0.9809
2 GLC GLC 0.9769
3 BGC BGC 0.9644
4 FRU GLC 0.9506
5 MYG 0.9352
6 TW7 GLC 0.9306
7 GLC BGC 0.9279
8 XXX 0.9264
9 SGC GLC 0.9213
10 MA1 GLC 0.9115
11 GLF B8D 0.9090
12 DGO Z61 0.9057
13 XYP GCU 0.9019
14 MAN GLC 0.8972
15 MAN IFM 0.8966
16 GAL FUC 0.8917
17 GAT 0.8900
18 GAL GAL 0.8878
19 IFM BMA 0.8878
20 ADN 0.8862
21 BMA BMA 0.8853
22 BGC GAL 0.8851
23 MMA MAN 0.8831
24 MG7 0.8804
25 BGC BMA 0.8784
26 MA3 MA2 0.8772
27 BEM BEM 0.8771
28 DIF 0.8762
29 UA2 0.8758
30 XMM 0.8747
31 FMB 0.8747
32 AD3 0.8744
33 TBN 0.8741
34 IMH 0.8731
35 BMA BGC 0.8717
36 EKH 0.8708
37 GMP 0.8682
38 NOS 0.8676
39 FTU 0.8662
40 GCS GCS 0.8658
41 GLC FRU 0.8636
42 GLA GLA 0.8608
43 9DI 0.8607
44 145 0.8590
45 NBZ GLA 0.8564
46 BGC Z9D 0.8562
47 26A 0.8561
48 2FA 0.8556
49 6CR 0.8550
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1FA2; Ligand: RR7 GLC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1fa2.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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