Receptor
PDB id Resolution Class Description Source Keywords
2QZ3 1.8 Å EC: 3.2.1.8 CRYSTAL STRUCTURE OF A GLYCOSIDE HYDROLASE FAMILY 11 XYLANASE FROM BACILLUS SUBTILIS IN COMPLEX WITH X YLOTETRAOSE BACILLUS SUBTILIS GLYCOSIDE HYDROLASE XYLANASE GLYCOSIDASE XYLAN DEGRADATION
Ref.: CRYSTALLOGRAPHIC ANALYSIS SHOWS SUBSTRATE BINDING AT THE -3 TO +1 ACTIVE-SITE SUBSITES AND AT THE SURFACE OF GLYCOSIDE HYDROLASE FAMILY 11 ENDO-1,4-BETA-XYLANASES. BIOCHEM.J. V. 410 71 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY A:1022;
Invalid;
none;
submit data
60.052 C2 H4 O2 CC(=O...
XYP XYP XYP A:186;
A:189;
B:186;
B:189;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
414.36 n/a O(C1O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QZ3 1.8 Å EC: 3.2.1.8 CRYSTAL STRUCTURE OF A GLYCOSIDE HYDROLASE FAMILY 11 XYLANASE FROM BACILLUS SUBTILIS IN COMPLEX WITH X YLOTETRAOSE BACILLUS SUBTILIS GLYCOSIDE HYDROLASE XYLANASE GLYCOSIDASE XYLAN DEGRADATION
Ref.: CRYSTALLOGRAPHIC ANALYSIS SHOWS SUBSTRATE BINDING AT THE -3 TO +1 ACTIVE-SITE SUBSITES AND AT THE SURFACE OF GLYCOSIDE HYDROLASE FAMILY 11 ENDO-1,4-BETA-XYLANASES. BIOCHEM.J. V. 410 71 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 1BCX - XYP XYP n/a n/a
2 2QZ3 - XYP XYP XYP n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 1BCX - XYP XYP n/a n/a
2 2QZ3 - XYP XYP XYP n/a n/a
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 3LGR - PDC C7 H5 N O4 c1cc(nc(c1....
2 4HK9 - XYP XYP XYP n/a n/a
3 4HK8 - XYP XYP XYP XYP XYP XYP n/a n/a
4 4HKW - XYP XYP TRS n/a n/a
5 2VGD - XYP XYP n/a n/a
6 1BCX - XYP XYP n/a n/a
7 2QZ3 - XYP XYP XYP n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XYP XYP XYP; Similar ligands found: 38
No: Ligand ECFP6 Tc MDL keys Tc
1 XYP XYP XYS 1 1
2 XYS XYS XYS XYS 1 1
3 XYS XYP XYP 1 1
4 XYP XYP XYP XYS 1 1
5 XYP XYP XYP XYP XYP 1 1
6 XYP XYP XYP XYP 1 1
7 XYP XYP XYP 1 1
8 XYP XYP XYP XYP XYP XYP 1 1
9 XYS XYS XYS XYS XYS 1 1
10 XYP XYS XYP 1 1
11 XYS XYS 0.904762 1
12 XYS XYP 0.904762 1
13 XYP XYS 0.904762 1
14 BXP 0.904762 1
15 XYP XYP 0.904762 1
16 XYS XYS XYS 0.791667 0.969697
17 XYS XYP AHR XYP 0.590909 0.888889
18 XYP XYP XYP AHR 0.590909 0.888889
19 XYP AHR XYP XYP 0.590909 0.888889
20 AHR XYP XYP XYP 0.575758 0.888889
21 AHR XYS XYP XYP XYP 0.560606 0.888889
22 XYP XYP GCV XYP 0.506494 0.888889
23 XYS XYS AZI 0.5 0.653061
24 XYP XYP TRS 0.5 0.744186
25 GCV XYP XYP XYS 0.493506 0.888889
26 XYP XYP XYP GCV 0.493506 0.888889
27 GCV XYP XYP XYP 0.493506 0.888889
28 AHR XYP XYP 0.484848 0.888889
29 AHR XYS XYS 0.484848 0.888889
30 XYP XYP AHR 0.484848 0.888889
31 XYS XYP AHR 0.484848 0.888889
32 XYS XYS NPO 0.455882 0.615385
33 XDN XYP 0.438596 0.756098
34 XYP XDN 0.438596 0.756098
35 XYP XIF 0.431034 0.704545
36 XIF XYP 0.431034 0.704545
37 GCV XYP XYP 0.415584 0.888889
38 GLC GLC XYP 0.405797 0.911765
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QZ3; Ligand: XYP XYP XYP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2qz3.bio2) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2QZ3; Ligand: XYP XYP XYP; Similar sites found: 103
This union binding pocket(no: 2) in the query (biounit: 2qz3.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1J3R 6PG 0.01996 0.40072 None
2 4XBT 3ZQ 0.008827 0.41392 1.29032
3 4XBT FLC 0.01254 0.40288 1.29032
4 2G30 ALA ALA PHE 0.003655 0.44164 2.16216
5 2QHV OC9 0.01222 0.41543 2.16216
6 2XMY CDK 0.02502 0.40952 2.16216
7 1JU4 BEZ 0.02272 0.4019 2.16216
8 1I7E IBS 0.0329 0.40005 2.16216
9 4JH6 FCN 0.01887 0.40593 2.17391
10 3MTX PGT 0.01057 0.40738 2.64901
11 1Y7P RIP 0.001679 0.46126 2.7027
12 3W6X HZP 0.01263 0.42118 2.7027
13 4Z7X 3CX 0.01831 0.40946 2.7027
14 2OVD DAO 0.007754 0.43188 2.74725
15 2HZQ STR 0.005218 0.43942 2.87356
16 2QL9 CIT 0.0145 0.41534 3.09278
17 5AIG VPR 0.009304 0.41697 3.2
18 4AZT LY2 0.01454 0.40747 3.24324
19 4D4U FUC 0.0312 0.40002 3.24324
20 1I06 TZL 0.02407 0.40474 3.33333
21 1WW5 SGA BGC 0.01023 0.42613 3.75
22 2D6M LBT 0.001488 0.44575 3.77358
23 3WV6 GAL BGC 0.00109 0.45358 3.78378
24 4OX5 DAL 0.01302 0.42369 3.78378
25 3ACL 3F1 0.01032 0.40318 3.78378
26 2X1E X1E 0.02793 0.40297 3.78378
27 4MPO AMP 0.01297 0.4093 3.92157
28 1KGI T4A 0.005167 0.40629 3.93701
29 1JIF CU BLM 0.003163 0.42007 4.09836
30 3A16 PXO 0.0007305 0.49887 4.32432
31 1OFL NGK GCD 0.003368 0.45039 4.32432
32 5JSP DQY 0.004122 0.44687 4.32432
33 3B00 16A 0.008493 0.41891 4.32432
34 2Z5Y HRM 0.0196 0.4051 4.32432
35 1IYB 5GP 0.02143 0.40314 4.32432
36 3CV2 OXL 0.02339 0.40198 4.32432
37 1J1R ADE 0.0296 0.40077 4.32432
38 5HZX 2GE 0.01053 0.41434 4.54545
39 5FU3 BGC BGC BGC 0.004855 0.44267 4.71698
40 2VDF OCT 0.0009866 0.49955 4.86486
41 3CMJ SRT 0.007669 0.43126 4.86486
42 5LX6 78P 0.008428 0.4283 4.86486
43 5NBW 8SK 0.009062 0.41338 4.86486
44 2OVW CBI 0.02126 0.40754 4.86486
45 5C5T AKG 0.01837 0.40652 4.86486
46 4S1D 41M 0.02472 0.40414 4.86486
47 2WQ4 SFU 0.01241 0.40265 5.12821
48 4DSU BZI 0.0008241 0.48671 5.40541
49 5L2R MLA 0.01401 0.4239 5.40541
50 4RKX 3S9 0.01196 0.42047 5.40541
51 2HRL SIA GAL SIA BGC NGA CEQ 0.007725 0.42542 5.51181
52 3VV1 GAL FUC 0.001944 0.44737 5.625
53 3VSV XYP 0.004545 0.43697 5.94595
54 5XLY C2E 0.004885 0.4142 5.94595
55 3OPT AKG 0.02921 0.40043 5.94595
56 5U98 1KX 0.002115 0.44293 6.06061
57 5D6T NGA 0.000497 0.46757 6.48649
58 3M3E GAL A2G NPO 0.003314 0.44562 6.8323
59 3ZW0 FUC 0.01193 0.42221 6.89655
60 4WCX MET 0.003729 0.45959 7.02703
61 1UMZ BGC BGC XYS BGC XYS GAL 0.01118 0.41738 7.02703
62 2BWA GLC BGC 0.01223 0.41115 7.02703
63 3MBC NAP 0.01414 0.4056 7.02703
64 2WZF BGC 0.02828 0.4036 7.02703
65 2IVD ACJ 0.02002 0.40065 7.02703
66 5OO5 UUA 0.007114 0.41055 7.25806
67 4YG6 GAL NAG 0.003628 0.4431 7.36196
68 1UGY GLA GLC 0.03869 0.40194 7.5188
69 1LSH PLD 0.001095 0.44289 7.56757
70 2NLR BGC BGC G2F SHG 0.002952 0.43214 7.56757
71 3AYS CT3 0.01265 0.41467 7.56757
72 3PUA OGA 0.02783 0.40338 7.56757
73 5F6U 5VK 0.002807 0.45534 7.64331
74 4Y24 TD2 0.008749 0.41828 7.79221
75 5FUI APY 0.000324 0.49712 8.33333
76 4H0I MMA 0.00783 0.43041 8.64865
77 5DG2 GAL GLC 0.0004915 0.45074 8.88889
78 1GZW GAL BGC 0.004247 0.43128 8.95522
79 1W6O LAT 0.005262 0.42622 8.95522
80 2C49 ADN 0.007175 0.40677 9.18919
81 2XOM GAL GAL GAL 0.007192 0.4164 9.21053
82 5BVB DOG 0.01382 0.40855 9.84848
83 1EX7 5GP 0.01382 0.41721 10.2703
84 3KDM TES 0.02065 0.41028 10.2703
85 3SK2 GRI 0.009821 0.42669 10.6061
86 2CJU PHX 0.0115 0.42413 10.6195
87 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.0052 0.40943 10.6195
88 5LUN OGA 0.002038 0.44916 10.8108
89 3A6T 8OG 0.007168 0.4104 10.8527
90 4RYV ZEA 0.01423 0.40793 10.9677
91 5L8N 6RQ 0.01645 0.41452 11.7188
92 5KJW 53C 0.01105 0.42431 12.4324
93 4YVN EBS 0.02569 0.40592 12.4324
94 4GLW NMN 0.02444 0.40499 12.4324
95 5TFZ 7BC 0.01623 0.40923 12.6667
96 5KEW 6SB 0.02973 0.4006 12.766
97 1TT8 PHB 0.001105 0.40784 13.4146
98 4P7U 1PS 0.01762 0.41933 15.1786
99 5TVF CGQ 0.02206 0.40251 15.6757
100 4K55 H6P 0.01969 0.40904 16.129
101 4NS0 PIO 0.007096 0.43605 16.5414
102 3KFF ZBT 0.02272 0.40605 29.6296
103 3KFF XBT 0.02272 0.40605 29.6296
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