Receptor
PDB id Resolution Class Description Source Keywords
2WVZ 2.4 Å EC: 3.-.-.- STRUCTURE OF THE FAMILY GH92 INVERTING MANNOSIDASE BT3990 FROM BACTEROIDES THETAIOTAOMICRON VPI-5482 BACTEROIDES THETAIOTAOMICRON HYDROLASE GH92 BT3990 GLYCOSIDE HYDROLASE FAMILY 92
Ref.: MECHANISTIC INSIGHTS INTO A CA2+-DEPENDENT FAMILY OF A-MANNOSIDASES IN A HUMAN GUT SYMBIONT. NAT.CHEM.BIOL. V. 6 125 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:800;
B:800;
C:800;
D:800;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
GOL A:802;
B:802;
B:803;
C:802;
D:802;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
KIF A:801;
B:801;
C:801;
D:801;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 96 uM
232.191 C8 H12 N2 O6 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WVZ 2.4 Å EC: 3.-.-.- STRUCTURE OF THE FAMILY GH92 INVERTING MANNOSIDASE BT3990 FROM BACTEROIDES THETAIOTAOMICRON VPI-5482 BACTEROIDES THETAIOTAOMICRON HYDROLASE GH92 BT3990 GLYCOSIDE HYDROLASE FAMILY 92
Ref.: MECHANISTIC INSIGHTS INTO A CA2+-DEPENDENT FAMILY OF A-MANNOSIDASES IN A HUMAN GUT SYMBIONT. NAT.CHEM.BIOL. V. 6 125 2010
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 2WW3 - SMD C13 H24 O10 S CO[C@@H]1[....
2 2WZS Ki = 140 uM MVL C8 H12 N2 O4 c1cn2c(n1)....
3 2WW1 - SMD C13 H24 O10 S CO[C@@H]1[....
4 2WVZ Ki = 96 uM KIF C8 H12 N2 O6 C([C@@H]1[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 176 families.
1 2WW3 - SMD C13 H24 O10 S CO[C@@H]1[....
2 2WZS Ki = 140 uM MVL C8 H12 N2 O4 c1cn2c(n1)....
3 2WW1 - SMD C13 H24 O10 S CO[C@@H]1[....
4 2WVZ Ki = 96 uM KIF C8 H12 N2 O6 C([C@@H]1[....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 143 families.
1 2WW3 - SMD C13 H24 O10 S CO[C@@H]1[....
2 2WZS Ki = 140 uM MVL C8 H12 N2 O4 c1cn2c(n1)....
3 2WW1 - SMD C13 H24 O10 S CO[C@@H]1[....
4 2WVZ Ki = 96 uM KIF C8 H12 N2 O6 C([C@@H]1[....
5 2WW2 Ki = 14 uM SWA C8 H15 N O3 C1C[C@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KIF; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 KIF 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WVZ; Ligand: KIF; Similar sites found: 10
This union binding pocket(no: 1) in the query (biounit: 2wvz.bio4) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ME8 RVP 0.03722 0.40098 2.18688
2 1J0D 5PA 0.01137 0.41633 2.93255
3 5EK3 5PK 0.01055 0.40683 2.97767
4 4KS1 2H8 0.01274 0.4046 3.07692
5 3D78 NBB 0.01775 0.40101 4.20168
6 4HZX G39 0.009442 0.40703 4.89691
7 5A0U CHT 0.01082 0.41092 5.51075
8 5WUU 7UU 0.01466 0.40507 6.47482
9 5FAW CHT 0.01548 0.40316 6.58602
10 4AQ0 DMJ 0.00001516 0.55239 41.6667
Pocket No.: 2; Query (leader) PDB : 2WVZ; Ligand: KIF; Similar sites found: 11
This union binding pocket(no: 2) in the query (biounit: 2wvz.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OAZ I96 0.01432 0.40389 1.89702
2 4MWV BCZ 0.009336 0.40524 2.31959
3 1QG6 TCL 0.0483 0.40127 4.21456
4 1QG6 NAD 0.0483 0.40127 4.21456
5 5WZN A2G 0.01245 0.40333 4.21875
6 3TIC ZMR 0.008507 0.40712 4.69083
7 5IXH OTP 0.02346 0.4159 4.96894
8 4QN7 G39 0.006241 0.40294 5.12821
9 3IU9 T07 0.03507 0.40326 5.20833
10 4S00 AKR 0.0122 0.41622 6.71141
11 1JGS SAL 0.006401 0.41749 13.0435
Pocket No.: 3; Query (leader) PDB : 2WVZ; Ligand: KIF; Similar sites found: 4
This union binding pocket(no: 3) in the query (biounit: 2wvz.bio3) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1N9G NAP 0.01824 0.40489 1.5544
2 1Z6K OAA 0.008798 0.4103 2.04778
3 2VOT NHV 0.01076 0.40026 2.15054
4 1W6S PQQ 0.01213 0.4056 13.5135
Pocket No.: 4; Query (leader) PDB : 2WVZ; Ligand: KIF; Similar sites found: 4
This union binding pocket(no: 4) in the query (biounit: 2wvz.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4NWJ 3PG 0.01422 0.40645 3.0914
2 2V2V V12 0.04531 0.40108 3.32103
3 2OX9 GAL NAG FUC 0.004697 0.41897 9.28571
4 1H2K OGA 0.01551 0.40417 10.6017
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