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(C1O...
View in 3D viewer
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 (52)
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 1UR2 - XYP XYP XYP n/a n/a
47 2CNC - XYS XYP AHR n/a n/a
48 1UR1 - XYS XYP AHR n/a n/a
49 1UQZ - XYP XYP XYP GCV n/a n/a
50 3RDK - GCV XYP XYP XYS n/a n/a
51 1R87 - XYP XYP n/a n/a
52 1HIZ - GLC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XYP XYS; Similar ligands found: 50
No: Ligand ECFP6 Tc MDL keys Tc
1 XYP XYP 1 1
2 XYS XYS 1 1
3 XYS XYP 1 1
4 BXP 1 1
5 XYP XYS 1 1
6 XYP XYP XYP XYP XYP XYP 0.904762 1
7 XYS XYP XYP 0.904762 1
8 XYP XYP XYP XYS 0.904762 1
9 XYS XYS XYS XYS 0.904762 1
10 XYS XYS XYS XYS XYS 0.904762 1
11 XYP XYP XYP XYP 0.904762 1
12 XYP XYS XYP 0.904762 1
13 XYP XYP XYS 0.904762 1
14 XYP XYP XYP 0.904762 1
15 XYP XYP XYP XYP XYP 0.904762 1
16 XYS XYS XYS 0.708333 0.969697
17 XYS XYP AHR XYP 0.603175 0.888889
18 XYP XYP XYP AHR 0.603175 0.888889
19 XYP AHR XYP XYP 0.603175 0.888889
20 XYS XYS AZI 0.537037 0.653061
21 XYP XYP AHR 0.516129 0.888889
22 AHR XYP XYP 0.516129 0.888889
23 XYS XYP AHR 0.516129 0.888889
24 AHR XYS XYS 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 0.483333 0.744186
29 XYP XDN 0.471698 0.756098
30 XDN XYP 0.471698 0.756098
31 XIF XYP 0.462963 0.704545
32 XYP XIF 0.462963 0.704545
33 GCV XYP XYP XYS 0.441558 0.888889
34 GCV XYP XYP XYP 0.441558 0.888889
35 XYP XYP XYP GCV 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 XIL 0.416667 0.680851
40 XYP LOX 0.416667 0.603774
41 XDL XYP 0.416667 0.680851
42 XYP 0.414634 0.84375
43 HSY 0.414634 0.84375
44 ARB 0.414634 0.84375
45 ARA 0.414634 0.84375
46 0MK 0.414634 0.84375
47 LXC 0.414634 0.84375
48 XYS 0.414634 0.84375
49 RIP 0.414634 0.84375
50 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: 25
This union binding pocket(no: 1) in the query (biounit: 3w25.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5A7V MAN 0.004349 0.40011 1.78571
2 1GSA ADP 0.02101 0.40121 1.89873
3 5M12 7D0 0.002694 0.43041 2.08333
4 5M67 NAD 0.02686 0.42212 2.08333
5 5M67 ADE 0.02758 0.42151 2.08333
6 5M67 3D1 0.02912 0.42023 2.08333
7 4Y2B EPK 0.002564 0.41758 2.08333
8 5U7D 19F 0.02968 0.40067 2.38095
9 4B7S QLE 0.02489 0.40454 2.67857
10 2ZJ1 ARJ 0.02802 0.4226 3.27381
11 2ZJ1 NAD 0.03283 0.41888 3.27381
12 1ZB6 GST 0.03147 0.4006 3.58306
13 5NJI 8Z2 0.01794 0.41041 4.65839
14 1TKK ALA GLU 0.01555 0.40071 4.7619
15 4YHG CT3 0.00961 0.40665 5.05952
16 3A23 GAL 0.00343 0.41156 6.25
17 3R1Z ALA DGL 0.01095 0.40396 6.59631
18 1DE6 RNS 0.001859 0.43798 7.44048
19 1W8S FBP 0.008108 0.41015 7.98479
20 1EKO NAP 0.0411 0.4075 8.57143
21 1EKO I84 0.04257 0.4075 8.57143
22 3OYW TDG 0.005502 0.40176 8.95522
23 4S1B 2BA 0.006345 0.42681 13.964
24 5T9C G3P 0.0007828 0.41678 14.5522
25 4PMZ BXP 0.00000000002932 0.72977 41.9142
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