Receptor
PDB id Resolution Class Description Source Keywords
3VNJ 2.08 Å EC: 5.-.-.- CRYSTAL STRUCTURES OF D-PSICOSE 3-EPIMERASE WITH D-PSICOSE F CLOSTRIDIUM CELLULOLYTICUM H10 CLOSTRIDIUM CELLULOLYTICUM D-PSICOSE 3-EPIMERASE KETOHEXOSE ISOMERASE
Ref.: CRYSTAL STRUCTURES OF D-PSICOSE 3-EPIMERASE FROM CL CELLULOLYTICUM H10 AND ITS COMPLEX WITH KETOHEXOSE PROTEIN CELL V. 3 123 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN A:302;
B:302;
C:302;
D:302;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
PSJ A:301;
B:301;
C:301;
D:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
180.156 C6 H12 O6 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3VNM 2.12 Å EC: 5.-.-.- CRYSTAL STRUCTURES OF D-PSICOSE 3-EPIMERASE WITH D-SORBOSE F CLOSTRIDIUM CELLULOLYTICUM H10 CLOSTRIDIUM CELLULOLYTICUM D-PSICOSE 3-EPIMERASECLOSTRIDIUM CELLULOLYTICUM H10 KETOHEBARREL ISOMERASE
Ref.: CRYSTAL STRUCTURES OF D-PSICOSE 3-EPIMERASE FROM CL CELLULOLYTICUM H10 AND ITS COMPLEX WITH KETOHEXOSE PROTEIN CELL V. 3 123 2012
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 3VNJ - PSJ C6 H12 O6 C([C@H]([C....
2 3VNM - SDD C6 H12 O6 C([C@H]([C....
3 3VNK - FUD C6 H12 O6 C([C@H]([C....
4 3VNL - TAG C6 H12 O6 C([C@H]([C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 3VNJ - PSJ C6 H12 O6 C([C@H]([C....
2 3VNM - SDD C6 H12 O6 C([C@H]([C....
3 3VNK - FUD C6 H12 O6 C([C@H]([C....
4 3VNL - TAG C6 H12 O6 C([C@H]([C....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3VNJ - PSJ C6 H12 O6 C([C@H]([C....
2 3VNM - SDD C6 H12 O6 C([C@H]([C....
3 3VNK - FUD C6 H12 O6 C([C@H]([C....
4 3VNL - TAG C6 H12 O6 C([C@H]([C....
5 2QUN - FUD C6 H12 O6 C([C@H]([C....
6 2QUM - TAG C6 H12 O6 C([C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PSJ; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 PSJ 1 1
2 SOL 1 1
3 TAG 1 1
4 LPK 1 1
5 SDD 1 1
6 FUD 1 1
7 RBL 0.551724 0.956522
8 XUL 0.551724 0.956522
9 QDK 0.551724 0.956522
10 TG6 0.5 0.628571
11 F6R 0.5 0.628571
12 3MF 0.432432 0.846154
13 5FX 0.424242 0.88
14 LER 0.413793 0.956522
15 CS2 0.411765 0.913043
16 GCO 0.411765 0.913043
17 I22 0.404762 0.628571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3VNM; Ligand: SDD; Similar sites found: 30
This union binding pocket(no: 1) in the query (biounit: 3vnm.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3EMZ HXH 0.02071 0.40291 2.04778
2 3PLS ANP 0.006113 0.4079 2.38908
3 5XVK 8GC 0.0199 0.40431 2.46479
4 1A0T SUC 0.01298 0.4095 2.73038
5 2R0H CTO 0.02236 0.40265 3.04878
6 3V99 ACD 0.005581 0.44748 3.07167
7 5LVP ATP 0.007403 0.41198 3.07167
8 2OVW CBI 0.02017 0.4035 3.07167
9 3NZ1 3NY 0.007538 0.41915 3.44828
10 1DE6 RNS 0.0001589 0.49 3.75427
11 3PA8 621 0.01975 0.40396 4.33071
12 1QH5 GBP 0.01908 0.40653 5
13 2F5X ASP 0.02248 0.40109 5.11945
14 3OQJ 3CX 0.009765 0.41045 5.44747
15 4D1J DGJ 0.02313 0.40046 5.46075
16 2Q1A 2KT 0.02261 0.40009 6.14334
17 2B1Q TRE 0.01942 0.40434 6.14754
18 4S00 AKR 0.009793 0.4219 6.82594
19 5JSP DQY 0.0223 0.40164 7.46269
20 1MFA GLA MMA ABE 0.008365 0.41908 7.87402
21 4LKK SIA GAL 0.02098 0.40263 8.92857
22 3DX5 DHB 0.0002302 0.4885 9.09091
23 5FPE 3TR 0.007554 0.4229 10.2389
24 5KJW 53C 0.01696 0.40981 10.9215
25 1XIM XYL 0.001025 0.41505 11.2628
26 1R37 NAD 0.01769 0.40513 12.2867
27 1I7M CG 0.008156 0.41869 13.4328
28 2BOS GLA GAL GLC NBU 0.03166 0.40394 22.0588
29 2BOS GLA GAL GLC 0.03332 0.40243 22.0588
30 5H1W LER 0.0000000201 0.74235 42.4138
Pocket No.: 2; Query (leader) PDB : 3VNM; Ligand: SDD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3vnm.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3VNM; Ligand: SDD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3vnm.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3VNM; Ligand: SDD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3vnm.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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