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Receptor
PDB id Resolution Class Description Source Keywords
3KL3 2.33 Å EC: 3.2.1.136 CRYSTAL STRUCTURE OF LIGAND BOUND XYNC BACILLUS SUBTILIS ALPHA-BETA BARREL (BETA/ALPHA)8 BARREL (BETA/ALPHA)8 + BETGLUCURONATE COORDINATION BY XYNC GLYCOSIDASE HYDROLASE POLYSACCHARIDE DEGRADATION GLYCOSYL HYDROLASE
Ref.: LIGAND BOUND STRUCTURES OF A GLYCOSYL HYDROLASE FAM GLUCURONOXYLAN XYLANOHYDROLASE. J.MOL.BIOL. V. 407 92 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BDP B:402;
Valid;
none;
submit data
194.139 C6 H10 O7 [C@@H...
DHI A:403;
B:404;
Valid;
Valid;
none;
none;
submit data
156.162 C6 H10 N3 O2 c1c([...
GCU A:402;
B:403;
Valid;
Valid;
none;
none;
submit data
194.139 C6 H10 O7 [C@@H...
PG4 B:405;
C:402;
Invalid;
Invalid;
none;
none;
submit data
194.226 C8 H18 O5 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KL3 2.33 Å EC: 3.2.1.136 CRYSTAL STRUCTURE OF LIGAND BOUND XYNC BACILLUS SUBTILIS ALPHA-BETA BARREL (BETA/ALPHA)8 BARREL (BETA/ALPHA)8 + BETGLUCURONATE COORDINATION BY XYNC GLYCOSIDASE HYDROLASE POLYSACCHARIDE DEGRADATION GLYCOSYL HYDROLASE
Ref.: LIGAND BOUND STRUCTURES OF A GLYCOSYL HYDROLASE FAM GLUCURONOXYLAN XYLANOHYDROLASE. J.MOL.BIOL. V. 407 92 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3KL3 - DHI C6 H10 N3 O2 c1c([nH+]c....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 5A6L - XYP XYP n/a n/a
2 4UQA - HIS C6 H10 N3 O2 c1c([nH+]c....
3 5A6M - XYP XYP n/a n/a
4 4UQC - GLC C6 H12 O6 C([C@@H]1[....
5 4CKQ - MLA C3 H4 O4 C(C(=O)O)C....
6 3KL3 - DHI C6 H10 N3 O2 c1c([nH+]c....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 5A6L - XYP XYP n/a n/a
2 4UQA - HIS C6 H10 N3 O2 c1c([nH+]c....
3 5A6M - XYP XYP n/a n/a
4 4UQC - GLC C6 H12 O6 C([C@@H]1[....
5 4CKQ - MLA C3 H4 O4 C(C(=O)O)C....
6 3KL3 - DHI C6 H10 N3 O2 c1c([nH+]c....
7 2Y24 - XYP XYP GCV XYP n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BDP; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 ADA 1 1
2 GCU 1 1
3 BDP 1 1
4 GTR 1 1
5 AD0 0.458333 0.821429
6 GCV 0.45 0.884615
7 GCW 0.45 0.884615
8 TGU 0.423077 0.821429
Ligand no: 2; Ligand: DHI; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 HIS 1 1
2 DHI 1 1
3 HSO 0.52381 0.846154
Ligand no: 3; Ligand: GCU; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 ADA 1 1
2 GCU 1 1
3 BDP 1 1
4 GTR 1 1
5 AD0 0.458333 0.821429
6 GCV 0.45 0.884615
7 GCW 0.45 0.884615
8 TGU 0.423077 0.821429
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KL3; Ligand: DHI; Similar sites found with APoc: 8
This union binding pocket(no: 1) in the query (biounit: 3kl3.bio2) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 4JKV 1KS 2.24439
2 2IYF UDP 2.24439
3 2NXE SAM 2.75591
4 4A0S CO8 2.99252
5 6M7X JD7 2.99252
6 6C8T EQJ 4.25532
7 3KIH GDL 9.27835
8 4II2 ATP 11.6564
Pocket No.: 2; Query (leader) PDB : 3KL3; Ligand: BDP; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 3kl3.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 1X0P FAD 4.8951
2 1UGY GLA BGC 6.76692
Pocket No.: 3; Query (leader) PDB : 3KL3; Ligand: GCU; Similar sites found with APoc: 38
This union binding pocket(no: 3) in the query (biounit: 3kl3.bio2) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 3ICC NAP 1.96078
2 4ZBR NPS 1.99501
3 1HXD BTN 2.18069
4 6FP4 E1T 2.74314
5 6FP4 FAD 2.74314
6 4Q3S X7A 2.85714
7 4I06 X8A 2.94118
8 6DVH FMN 3.04569
9 5TA6 79D 3.07263
10 5G5G FAD 3.45912
11 5OBU ANP 3.49127
12 2FT0 ACO 3.82979
13 4YT5 H4M 4.48878
14 3ZOK NAD 4.7619
15 3SJ7 NDP 4.7619
16 2DTX BMA 4.92424
17 3A4T SFG 5.10949
18 5JCZ GDP 5.58659
19 4C3Y FAD 5.73566
20 5Y6Q FAD 5.75758
21 4C4P GNP 5.78035
22 2HV8 GTP 5.81395
23 2D7C GTP 5.98802
24 3MMR ABH 6.98254
25 6BC3 COA 7.61589
26 6BC3 SIS 7.61589
27 1T3Q FAD 7.7381
28 1XTT U5P 7.87037
29 3RGG AIR 8.80503
30 4XF6 LIP 9.52381
31 4XF6 INS 9.52381
32 4XF6 ADP 9.52381
33 1P4A PCP 9.82456
34 1XSE NDP 10.1695
35 1FIQ FAD 11.9701
36 1VEM GLC GLC 12.2195
37 5HH0 COA 17.5
38 3E5A VX6 18.1818
Pocket No.: 4; Query (leader) PDB : 3KL3; Ligand: GCU; Similar sites found with APoc: 42
This union binding pocket(no: 4) in the query (biounit: 3kl3.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 4LWP SAH 1.3587
2 4L8F MTX 1.60256
3 4CNE SAH 1.87266
4 2CHG ANP 2.21239
5 5H04 NAI 2.24439
6 2EJU SAH 2.38095
7 4H8N NDP 2.58065
8 5YGF ASP GLN GLY ARG GLY ARG ARG ARG PRO 2.69058
9 5TCI 79V 2.89855
10 3GPO APR 2.97619
11 4ZH7 FUC GAL NAG GAL FUC 2.99252
12 1OG1 TAD 3.09735
13 2E5A LAQ 3.45821
14 5G3Y ADP 3.53982
15 2BVD ISX 3.88693
16 1TOX NAD 3.99003
17 2RNF UM3 4.16667
18 1XK9 P34 4.18605
19 2V0C ANZ 4.2394
20 5FA6 NAP 4.2394
21 5FA6 FMN 4.2394
22 5FA6 FAD 4.2394
23 3B82 NAD 4.34783
24 4R81 FMN 4.36893
25 4K30 NLG 4.375
26 3ESS 18N 5.65217
27 2WZM NA7 5.65371
28 4K47 WMP 6.25
29 2O3Z AI7 6.27306
30 5ARK UMP 6.71642
31 4CJN QNZ 6.73317
32 2YNE NHW 6.77083
33 2YNE YNE 6.77083
34 2A9K NAD 8.52018
35 2GQT FAD 8.95522
36 1GZF ADP 9.00474
37 1GZF NIR 9.00474
38 1GZF NAD 9.00474
39 4QVB F42 11.5646
40 4JIZ TYR HIS SEP VAL VAL ARG TYR ALA 11.6279
41 4Y24 TD2 11.6883
42 3O9L LPN 18.1818
Pocket No.: 5; Query (leader) PDB : 3KL3; Ligand: DHI; Similar sites found with APoc: 10
This union binding pocket(no: 5) in the query (biounit: 3kl3.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 4QLX KTC 1.82648
2 4QLX FMN 1.82648
3 4U31 MVP 2.24439
4 2D0O ADP 2.4
5 3WQT ANP 2.47934
6 1YB5 NAP 3.9886
7 3KIF GDL 4.71698
8 4ASJ N6A 4.77816
9 4WZA ADP 6.52174
10 3EPO MP5 7.4813
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