Receptor
PDB id Resolution Class Description Source Keywords
3LPP 2.15 Å EC: 3.2.1.10 CRYSTAL COMPLEX OF N-TERMINAL SUCRASE-ISOMALTASE WITH KOTALA HOMO SAPIENS GLYCOSIDE HYDROLASE FAMILY 31 ISOMALTASE ALPHA-GLUCOSIDASEMEMBRANE DISEASE MUTATION DISULFIDE BOND GLYCOPROTEIN GLYCOSIDASE HYDROLASE MEMBRANE MULTIFUNCTIONAL ENZYME POLYMORPHISM SIGNAL-ANCHOR SULFATION TRANSMEMBRANE
Ref.: STRUCTURAL BASIS FOR SUBSTRATE SELECTIVITY IN HUMAN MALTASE-GLUCOAMYLASE AND SUCRASE-ISOMALTASE N-TERMI DOMAINS. J.BIOL.CHEM. V. 285 17763 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BMA B:3003;
Invalid;
none;
submit data
180.156 C6 H12 O6 C(C1C...
CL A:8001;
Invalid;
none;
submit data
35.453 Cl [Cl-]
KTL B:5001;
D:5001;
Valid;
Valid;
none;
none;
Ki = 0.6 uM
424.442 C12 H24 O12 S2 C1C(C...
NAG A:2001;
A:4001;
B:2001;
C:2001;
C:3001;
C:4001;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG A:3001;
B:3001;
D:2001;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
424.403 n/a O=C(N...
NAG NAG BMA MAN A:1001;
C:1001;
Part of Protein;
Part of Protein;
none;
none;
submit data
732.686 n/a O=C(N...
PEG A:7001;
B:7001;
C:7001;
D:7001;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
TRS A:6001;
C:6001;
Invalid;
Invalid;
none;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3LPP 2.15 Å EC: 3.2.1.10 CRYSTAL COMPLEX OF N-TERMINAL SUCRASE-ISOMALTASE WITH KOTALA HOMO SAPIENS GLYCOSIDE HYDROLASE FAMILY 31 ISOMALTASE ALPHA-GLUCOSIDASEMEMBRANE DISEASE MUTATION DISULFIDE BOND GLYCOPROTEIN GLYCOSIDASE HYDROLASE MEMBRANE MULTIFUNCTIONAL ENZYME POLYMORPHISM SIGNAL-ANCHOR SULFATION TRANSMEMBRANE
Ref.: STRUCTURAL BASIS FOR SUBSTRATE SELECTIVITY IN HUMAN MALTASE-GLUCOAMYLASE AND SUCRASE-ISOMALTASE N-TERMI DOMAINS. J.BIOL.CHEM. V. 285 17763 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3LPP Ki = 0.6 uM KTL C12 H24 O12 S2 C1C(C(C([S....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 3L4W Ki = 1 uM MIG C8 H17 N O5 C1C(C(C(C(....
2 3L4X Ki = 0.13 uM NR3 C12 H24 O12 S2 C1C(C(C([S....
3 2QMJ Ki = 62 uM ACR C25 H43 N O18 CC1C(C(C(C....
4 3L4T Ki = 3.8 uM BJ1 C10 H20 O10 S2 C1C(C(C([S....
5 3L4Y Ki = 0.1 uM NR4 C12 H24 O12 S2 C1C(C(C([S....
6 3L4U Ki = 0.03 uM DSK C12 H25 O9 S C1C(C(C([S....
7 3CTT Ki = 0.45 uM 3CU C8 H15 N O5 C1C(C(C2N1....
8 3L4Z Ki = 0.19 uM SSD C9 H18 O9 S2 C1C(C(C([S....
9 3L4V Ki = 0.19 uM KTL C12 H24 O12 S2 C1C(C(C([S....
10 3LPP Ki = 0.6 uM KTL C12 H24 O12 S2 C1C(C(C([S....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3WEL Ki = 2.66 uM ACR GLC n/a n/a
2 3W37 - ACR C25 H43 N O18 CC1C(C(C(C....
3 3WEO Ki = 0.888 uM ACR GLC GLC GLC GLC n/a n/a
4 3L4W Ki = 1 uM MIG C8 H17 N O5 C1C(C(C(C(....
5 3L4X Ki = 0.13 uM NR3 C12 H24 O12 S2 C1C(C(C([S....
6 2QMJ Ki = 62 uM ACR C25 H43 N O18 CC1C(C(C(C....
7 3L4T Ki = 3.8 uM BJ1 C10 H20 O10 S2 C1C(C(C([S....
8 3L4Y Ki = 0.1 uM NR4 C12 H24 O12 S2 C1C(C(C([S....
9 3L4U Ki = 0.03 uM DSK C12 H25 O9 S C1C(C(C([S....
10 3CTT Ki = 0.45 uM 3CU C8 H15 N O5 C1C(C(C2N1....
11 3L4Z Ki = 0.19 uM SSD C9 H18 O9 S2 C1C(C(C([S....
12 3L4V Ki = 0.19 uM KTL C12 H24 O12 S2 C1C(C(C([S....
13 3LPP Ki = 0.6 uM KTL C12 H24 O12 S2 C1C(C(C([S....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KTL; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 NR3 1 1
2 NR4 1 1
3 KTL 1 1
4 BJ1 0.716667 1
5 DSK 0.583333 0.716981
6 SSD 0.470588 0.943396
7 SSO 0.470588 0.943396
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3LPP; Ligand: KTL; Similar sites found: 22
This union binding pocket(no: 1) in the query (biounit: 3lpp.bio4) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 3MKK GLC BGC 0.000000000009053 0.85414
2 3MKK GLC BGC 0.00000000003691 0.80943
3 4AMW 5DI 0.0000000006923 0.78697
4 4B9Z ACR 0.000000003691 0.68122
5 2F2H XTG 0.0000003432 0.53369
6 4NZF ARB 0.003363 0.4408
7 3A23 GAL 0.003508 0.43988
8 4NZF ARB 0.002806 0.43935
9 1UAS GLA 0.002848 0.43903
10 3A23 GAL 0.003703 0.4387
11 1KTC NGA 0.007088 0.42451
12 3ANY 2A3 0.00871 0.41615
13 3H55 GLA 0.002843 0.41219
14 4DEN 2M4 0.02682 0.4074
15 2HUI GLV 0.02685 0.40539
16 1VBJ CIT 0.02266 0.40503
17 4OTK MLI 0.02636 0.40289
18 3LMP CEK 0.02246 0.40227
19 3WIO H3M 0.0233 0.40203
20 2XVL PXN 0.01818 0.40067
21 2CBO TH2 0.02432 0.40039
22 4JIE BMA 0.02397 0.40032
Pocket No.: 2; Query (leader) PDB : 3LPP; Ligand: KTL; Similar sites found: 18
This union binding pocket(no: 2) in the query (biounit: 3lpp.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 3MKK GLC BGC 0.000000000006002 0.86286
2 3MKK GLC BGC 0.00000000002693 0.81595
3 4AMW 5DI 0.0000000004462 0.79705
4 4B9Z ACR 0.000000003681 0.68128
5 2F2H XTG 0.0000004732 0.5292
6 4NZF ARB 0.002139 0.45067
7 4NZF ARB 0.001989 0.44666
8 1UAS GLA 0.002471 0.44205
9 3A23 GAL 0.003421 0.44043
10 3A23 GAL 0.00369 0.43877
11 1KTC NGA 0.00533 0.43075
12 3ANY 2A3 0.008959 0.41781
13 2XVL PXN 0.009578 0.41589
14 2CBO TH2 0.01443 0.41386
15 3H55 GLA 0.002687 0.41318
16 3QPB URA 0.01575 0.40975
17 4DEN 2M4 0.026 0.40759
18 3WIO H3M 0.02642 0.40037
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