Receptor
PDB id Resolution Class Description Source Keywords
5N0F 1.69 Å EC: 3.2.1.101 THE CATALYTIC DOMAIN, BCGH76, OF BACILLUS CIRCULANS AMAN6 IN WITH 1,6-MANSIFG BACILLUS CIRCULANS GLYCOSIDE HYDROLASE COMPLEX MANNANASE S-LINKED POLYSACCHAHYDROLASE
Ref.: AN ATYPICAL INTERACTION EXPLAINS THE HIGH-AFFINITY NON-HYDROLYZABLE S-LINKED 1,6-ALPHA-MANNANASE INHIB CHEM. COMMUN. (CAMB.) V. 53 9238 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7K2 A:401;
B:401;
Valid;
Valid;
none;
none;
Kd = 0.9 uM
325.379 C12 H23 N O7 S C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5N0F 1.69 Å EC: 3.2.1.101 THE CATALYTIC DOMAIN, BCGH76, OF BACILLUS CIRCULANS AMAN6 IN WITH 1,6-MANSIFG BACILLUS CIRCULANS GLYCOSIDE HYDROLASE COMPLEX MANNANASE S-LINKED POLYSACCHAHYDROLASE
Ref.: AN ATYPICAL INTERACTION EXPLAINS THE HIGH-AFFINITY NON-HYDROLYZABLE S-LINKED 1,6-ALPHA-MANNANASE INHIB CHEM. COMMUN. (CAMB.) V. 53 9238 2017
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4D4B - MSX MAN n/a n/a
2 5N0F Kd = 0.9 uM 7K2 C12 H23 N O7 S C1[C@@H]([....
3 4D4C Ki = 386.9 uM DMJ MAN n/a n/a
4 4D4D Kd = 1.12 uM IFM MAN n/a n/a
5 5AGD - BMA MAN MAN MAN MAN n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4D4B - MSX MAN n/a n/a
2 5N0F Kd = 0.9 uM 7K2 C12 H23 N O7 S C1[C@@H]([....
3 4D4C Ki = 386.9 uM DMJ MAN n/a n/a
4 4D4D Kd = 1.12 uM IFM MAN n/a n/a
5 5AGD - BMA MAN MAN MAN MAN n/a n/a
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4D4B - MSX MAN n/a n/a
2 5N0F Kd = 0.9 uM 7K2 C12 H23 N O7 S C1[C@@H]([....
3 4D4C Ki = 386.9 uM DMJ MAN n/a n/a
4 4D4D Kd = 1.12 uM IFM MAN n/a n/a
5 5AGD - BMA MAN MAN MAN MAN n/a n/a
6 5M77 Kd = 24.7 nM 7K2 7K3 n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 7K2; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 7K2 1 1
2 7K2 7K3 0.471429 0.933333
3 G0S LYS PRO LEU NH2 0.462963 0.688889
4 MSX MAN 0.451613 0.717391
5 YDR 0.451613 0.733333
6 TDG 0.407407 0.75
7 1LL 0.407407 0.75
8 IFM 0.403846 0.837209
9 GIF 0.403846 0.837209
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5N0F; Ligand: 7K2; Similar sites found: 15
This union binding pocket(no: 1) in the query (biounit: 5n0f.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2FXD DR7 0.04493 0.4002 None
2 3PTQ NFG 0.007244 0.42497 1.9337
3 3ETH ATP 0.003784 0.44834 1.97183
4 3V4S ATP 0.004479 0.4444 2.20994
5 3V4S ADP 0.009917 0.44243 2.20994
6 4D42 W0I 0.02248 0.43654 2.48227
7 4D42 NAP 0.02248 0.43654 2.48227
8 3KF3 FRU 0.03445 0.40287 2.76243
9 5UR1 YY9 0.04642 0.4114 3.85852
10 4QJR PIZ 0.03957 0.4 4.08163
11 1VP5 NAP 0.04221 0.40198 4.14365
12 4I4S LAT 0.00515 0.4049 5.47945
13 1PCA VAL 0.007063 0.41021 6.07735
14 2YMZ LAT 0.006145 0.40184 7.69231
15 3U2U UDP 0.02265 0.41868 17.1103
Pocket No.: 2; Query (leader) PDB : 5N0F; Ligand: 7K2; Similar sites found: 13
This union binding pocket(no: 2) in the query (biounit: 5n0f.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3R3V FAH 0.01335 0.41121 2.28758
2 3P7G MAN 0.0252 0.40208 2.73973
3 2Z49 AMG 0.01312 0.40535 3.03867
4 5GZK BGC 0.01079 0.42163 3.31492
5 3R6U CHT 0.007518 0.42701 3.87324
6 3VV1 GAL FUC 0.01392 0.40857 4.375
7 1RDL MMA 0.02458 0.40201 4.42478
8 4CUB GAL NAG 0.01607 0.40331 6.55738
9 4RM0 FUC NAG GAL 0.0147 0.40728 6.64557
10 4RM0 FUC NDG GAL 0.01597 0.40421 6.64557
11 3N7S 3N7 0.01877 0.40743 7.29167
12 2D6M LBT 0.01144 0.40881 7.54717
13 5D3X 4IP 0.02176 0.40799 10.1796
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