Receptor
PDB id Resolution Class Description Source Keywords
3W27 1.41 Å EC: 3.2.1.8 THE HIGH-RESOLUTION CRYSTAL STRUCTURE OF TSXYLA, INTRACELLUL XYLANASE FROM /THERMOANAEROBACTERIUM SACCHAROLYTICUM JW/SL-T HE COMPLEX OF THE E251A MUTANT WITH XYLOBIOSE THERMOANAEROBACTERIUM SACCHAROLYTICUM GLYCOSIDE HYDROLASE XYLANASE THERMOPHILIC XYLOBIOSE HYDR
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSES OF CATALYTIC DOM GH10 XYLANASE FROM THERMOANAEROBACTERIUM SACCHAROLY JW/SL-YS485 PROTEINS V. 81 1256 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
XYP XYS A:401;
Valid;
none;
submit data
282.245 n/a O(C1C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3W25 1.32 Å EC: 3.2.1.8 THE HIGH-RESOLUTION CRYSTAL STRUCTURE OF TSXYLA, INTRACELLUL XYLANASE FROM /THERMOANAEROBACTERIUM SACCHAROLYTICUM JW/SL-T HE COMPLEX OF THE E146A MUTANT WITH XYLOBIOSE THERMOANAEROBACTERIUM SACCHAROLYTICUM GLYCOSIDE HYDROLASE XYLANASE THERMOPHILIC XYLOBIOSE HYDR
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSES OF CATALYTIC DOM GH10 XYLANASE FROM THERMOANAEROBACTERIUM SACCHAROLY JW/SL-YS485 PROTEINS V. 81 1256 2013
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 3W25 - XYP XYP n/a n/a
2 3W27 - XYP XYS n/a n/a
3 3W26 - XYP XYP XYP n/a n/a
4 3W29 - XYP XYP XYP XYS n/a n/a
5 3W28 - XYP XYP XYS n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 3W25 - XYP XYP n/a n/a
2 3W27 - XYP XYS n/a n/a
3 3W26 - XYP XYP XYP n/a n/a
4 3W29 - XYP XYP XYP XYS n/a n/a
5 3W28 - XYP XYP XYS n/a n/a
50% Homology Family (53)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 1V0M - XDN XYP n/a n/a
2 1V0N - XIF XYP n/a n/a
3 1V0K Ki = 50 uM XYP XDN n/a n/a
4 1V0L Ki = 480 nM XIF XYP n/a n/a
5 1OD8 - XDL XYP n/a n/a
6 3W25 - XYP XYP n/a n/a
7 3W27 - XYP XYS n/a n/a
8 3W26 - XYP XYP XYP n/a n/a
9 3W29 - XYP XYP XYP XYS n/a n/a
10 3W28 - XYP XYP XYS n/a n/a
11 1B30 - XYP XYP XYP n/a n/a
12 1B3V - XYS C5 H10 O5 C1[C@H]([C....
13 1B3Y - XYS C5 H10 O5 C1[C@H]([C....
14 1B3X - XYP XYP XYP n/a n/a
15 1B3Z - XYP XYP XYP n/a n/a
16 1ISY - BGC C6 H12 O6 C([C@@H]1[....
17 1V6W - XYP C5 H10 O5 C1[C@H]([C....
18 1ISX - XYP XYP n/a n/a
19 1ISZ - GAL C6 H12 O6 C([C@@H]1[....
20 1V6U - XYP C5 H10 O5 C1[C@H]([C....
21 1V6X - XYP C5 H10 O5 C1[C@H]([C....
22 1V6V - XYP AHR XYP XYP n/a n/a
23 2D24 - XYS XYS n/a n/a
24 2D23 - XYS XYS AZI n/a n/a
25 1IT0 - LAT C12 H22 O11 C([C@@H]1[....
26 1ISW - XYP XYP n/a n/a
27 2D20 - NPO C6 H5 N O3 c1cc(ccc1[....
28 1ISV - XYP C5 H10 O5 C1[C@H]([C....
29 4BS0 Ki = 2 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
30 3EMZ - HXH C19 H21 N O4 c1ccc(cc1)....
31 3WUE - XYP C5 H10 O5 C1[C@H]([C....
32 3WUG - XYP C5 H10 O5 C1[C@H]([C....
33 1FH7 Ki = 5.8 uM XYP XDN n/a n/a
34 1FHD Ki = 0.15 uM XYP XIM n/a n/a
35 1FH8 Ki = 0.13 uM XYP XIF n/a n/a
36 1J01 Ki = 0.34 uM XIL C10 H17 N O7 C1CNC(=O)[....
37 1FH9 Ki = 0.37 uM XYP LOX n/a n/a
38 5D4Y - BXP C10 H18 O9 C1[C@H]([C....
39 2FGL - XYS XYS n/a n/a
40 3NJ3 - XYP XYP n/a n/a
41 1VBR - XYS XYP n/a n/a
42 2BNJ - XYP XYP AHR FER n/a n/a
43 1GOR - XYP XYS n/a n/a
44 3NYD - 3NY C6 H4 N4 O2 c1cc2c(cc1....
45 1GOQ - XYP XYP n/a n/a
46 1UQY - XYP XYP XYP XYP n/a n/a
47 1UR1 - XYS XYP AHR n/a n/a
48 1UQZ - XYP XYP XYP GCV n/a n/a
49 3RDK - GCV XYP XYP XYS n/a n/a
50 5OFK - XYP XYP XYP XYP XYP XYP XYP n/a n/a
51 5OFL Ka = 17500 M^-1 BGC BGC BGC BGC BGC BGC n/a n/a
52 1R87 - XYP XYP n/a n/a
53 1HIZ - GLC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XYP XYS; Similar ligands found: 51
No: Ligand ECFP6 Tc MDL keys Tc
1 XYP XYS 1 1
2 BXP 1 1
3 XYS XYP 1 1
4 XYP XYP XYP 0.904762 1
5 XYP XYP XYP XYP 0.904762 1
6 XYS XYP XYP 0.904762 1
7 XYP XYP XYP XYP XYP XYP XYP 0.904762 1
8 XYP XYP XYP XYP XYP XYP 0.904762 1
9 XYS XYS XYS XYS XYS 0.904762 1
10 XYP XYP XYS 0.904762 1
11 XYS XYS XYS XYS 0.904762 1
12 XYP XYS XYP 0.904762 1
13 XYP XYP XYP XYP XYP 0.904762 1
14 XYP XYP XYP XYS 0.904762 1
15 XYS XYS XYS 0.708333 0.969697
16 XYS XYP AHR XYP 0.603175 0.888889
17 XYP AHR XYP XYP 0.603175 0.888889
18 XYP XYP XYP AHR 0.603175 0.888889
19 XYS XYS 0.560976 0.939394
20 XYS XYS AZI 0.537037 0.653061
21 XYS XYP AHR 0.516129 0.888889
22 AHR XYS XYS 0.516129 0.888889
23 XYP XYP AHR 0.516129 0.888889
24 AHR XYP XYP 0.516129 0.888889
25 AHR XYP XYP XYP 0.515152 0.888889
26 XYP XYP GCV XYP 0.513514 0.888889
27 AHR XYS XYP XYP XYP 0.5 0.888889
28 XYP XYP TRS 0.491525 0.711111
29 XDN XYP 0.471698 0.704545
30 XYP XIF 0.471698 0.659574
31 XIF XYP 0.471698 0.659574
32 XYP XDN 0.471698 0.704545
33 XYP XYP XYP GCV 0.441558 0.888889
34 GCV XYP XYP XYS 0.441558 0.888889
35 GCV XYP XYP XYP 0.441558 0.888889
36 XYS XYS NPO 0.439394 0.615385
37 GCV XYP XYP 0.438356 0.888889
38 ARW 0.422222 0.828571
39 XYP XYP 0.422222 0.828571
40 XIL 0.416667 0.680851
41 XYP LOX 0.416667 0.603774
42 XDL XYP 0.416667 0.680851
43 0MK 0.414634 0.84375
44 ARA 0.414634 0.84375
45 LXC 0.414634 0.84375
46 ARB 0.414634 0.84375
47 XYP 0.414634 0.84375
48 HSY 0.414634 0.84375
49 XYS 0.414634 0.84375
50 RIP 0.414634 0.84375
51 GLC GLC XYP 0.409091 0.911765
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3W25; Ligand: XYP XYP; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 3w25.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4PMZ BXP 41.9142
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