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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN A:302;
A:303;
B:302;
B:303;
B:304;
C:302;
C:303;
D:302;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
SDD 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 27 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 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....
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: SDD; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 SDD 1 1
2 PSJ 1 1
3 FUD 1 1
4 SOL 1 1
5 LPK 1 1
6 TAG 1 1
7 QDK 0.551724 0.956522
8 RBL 0.551724 0.956522
9 XUL 0.551724 0.956522
10 F6R 0.5 0.628571
11 TG6 0.5 0.628571
12 3MF 0.432432 0.846154
13 5FX 0.424242 0.88
14 LER 0.413793 0.956522
15 GCO 0.411765 0.913043
16 CS2 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 with APoc: 51
This union binding pocket(no: 1) in the query (biounit: 3vnm.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3QVP FAD 2.04778
2 3EMZ HXH 2.04778
3 4EMI FAD 2.04778
4 3PLS ANP 2.38908
5 1GPE FAD 2.73038
6 1OH2 SUC 2.73038
7 1A0T SUC 2.73038
8 5G1N PAL 2.73038
9 1M5W DXP 2.88066
10 2R0H CTO 3.04878
11 3V99 ACD 3.07167
12 1XLI GLT 3.07167
13 5LVP ATP 3.07167
14 2OVW CBI 3.07167
15 2GYI HYA 3.41297
16 2JLD AG1 3.41297
17 1B4N GUA 3.41297
18 3NZ1 3NY 3.44828
19 3OVR 5SP 3.50877
20 1DE6 RNS 3.75427
21 4V15 PLP 4.09556
22 3PA8 621 4.33071
23 2I56 RNS 4.43686
24 4IMG NGF 4.43686
25 6FOG OXL 4.46429
26 1QH5 GBP 5
27 3UG4 AHR 5.11945
28 5Y72 DST 5.11945
29 2F5X ASP 5.11945
30 3OQJ 3CX 5.44747
31 4D1J DGJ 5.46075
32 2Q1A 2KT 6.14334
33 2B1Q TRE 6.14754
34 4S00 AKR 6.82594
35 3TFC PEP 6.82594
36 1EP2 ORO 6.89655
37 5JSP DQY 7.46269
38 6HL7 CP 7.50853
39 1MFA GLA MMA ABE 7.87402
40 2Y88 2ER 8.19672
41 1RZM PEP 8.87372
42 4LKK SIA GAL 8.92857
43 3DX5 DHB 9.09091
44 5FPE 3TR 10.2389
45 5KJW 53C 10.9215
46 1XIM XYL 11.2628
47 1R37 NAD 12.2867
48 1I7M CG 13.4328
49 2BOS GLA GAL GLC NBU 22.0588
50 2BOS GLA GAL GLC 22.0588
51 5H1W LER 42.4138
Pocket No.: 2; Query (leader) PDB : 3VNM; Ligand: SDD; Similar sites found with APoc: 20
This union binding pocket(no: 2) in the query (biounit: 3vnm.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2NLI LAC 1.70648
2 1KKR 2AS 2.04778
3 1GYM MYG 2.04778
4 1QFT HSM 2.28571
5 5E9G GLV 2.73038
6 1ZPT FAD 4.09556
7 5XWC 2IT 4.09556
8 5XWC NAP 4.09556
9 5XWC 8GL 4.09556
10 3I9U DTU 4.18251
11 5KGS 6SR 4.43686
12 4MNS 2AX 5.03145
13 4NNB OAA 5.11945
14 1BZL FAD 5.80205
15 3HYW DCQ 6.48464
16 2ZYJ PGU 6.82594
17 5GUD 2IT 7.21868
18 5GUD NDP 7.21868
19 5IXH OTP 7.45342
20 2B4B B33 8.18713
Pocket No.: 3; Query (leader) PDB : 3VNM; Ligand: SDD; Similar sites found with APoc: 19
This union binding pocket(no: 3) in the query (biounit: 3vnm.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3WG3 A2G GAL NAG FUC 1.1236
2 4CCO OGA 2.04778
3 1V0L XIF XYP 2.38908
4 2W5F XYP XYP XYP 2.73038
5 5JR6 01B PRO PRO ALA NH2 2.73038
6 2WZE XYP XYP XYP 2.73038
7 3QTP 2PG 2.73038
8 2EB5 OXL 2.99625
9 3RUV ANP 3.07167
10 5L2R LMR 3.75427
11 4WB6 ATP 3.75427
12 5JOX EDG 4.09556
13 2QCS ANP 5.46075
14 3ALN ANP 5.46075
15 5U61 7WG 5.88235
16 3ZJX BOG 6.14334
17 4PMZ BXP 6.82594
18 3FHI ANP 7.79221
19 5F7U GLC GLC 9.55631
Pocket No.: 4; Query (leader) PDB : 3VNM; Ligand: SDD; Similar sites found with APoc: 9
This union binding pocket(no: 4) in the query (biounit: 3vnm.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1ULE GLA GAL NAG None
2 5GOO FRU 2.73038
3 5NH6 XYL 3.41297
4 2Q3M MLA 4.43686
5 5VZ0 ADP 4.77816
6 4AT0 FAD 5.11945
7 5WBF LAC 5.18518
8 1EP2 FMN 6.89655
9 2X32 OTP 7.82123
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