Receptor
PDB id Resolution Class Description Source Keywords
5ofl 1.87 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF CBXYN10C VARIANT E140Q/E248Q COMPLEXED CELLOHEXAOSE CALDICELLULOSIRUPTOR BESCII (STRAIN AT1888 / DSM 6725 / Z-1320) XYLANASE GH10 FAMILY CELLULASE HYDROLASE
Ref.: INSIGHTS INTO THE ROLES OF NON-CATALYTIC RESIDUES I ACTIVE SITE OF A GH10 XYLANASE WITH ACTIVITY ON CEL J. BIOL. CHEM. V. 292 19315 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:404;
A:406;
A:407;
A:405;
A:408;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
BGC BGC BGC BGC BGC BGC B:1;
 Valid;
 none;
 Ka = 17500 M^-1
990.861 n/a O(C1C...
MPD A:402;
A:401;
A:403;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
118.174 C6 H14 O2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5OFL 1.87 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF CBXYN10C VARIANT E140Q/E248Q COMPLEXED CELLOHEXAOSE CALDICELLULOSIRUPTOR BESCII (STRAIN AT1888 / DSM 6725 / Z-1320) XYLANASE GH10 FAMILY CELLULASE HYDROLASE
Ref.: INSIGHTS INTO THE ROLES OF NON-CATALYTIC RESIDUES I ACTIVE SITE OF A GH10 XYLANASE WITH ACTIVITY ON CEL J. BIOL. CHEM. V. 292 19315 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 5OFK - XYP XYP XYP XYP XYP XYP XYP n/a n/a
2 5OFL Ka = 17500 M^-1 BGC BGC BGC BGC BGC BGC 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 261 families.
1 5OFK - XYP XYP XYP XYP XYP XYP XYP n/a n/a
2 5OFL Ka = 17500 M^-1 BGC BGC BGC BGC BGC BGC n/a n/a
50% Homology Family (63)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1V0M - XDN XYP n/a n/a
2 1V0N - XIF XYP n/a n/a
3 1V0K Ki = 40 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 - XYS XYP n/a n/a
8 3W26 - XYP XYP XYP n/a n/a
9 3W29 - XYS XYP XYP XYP n/a n/a
10 3W28 - XYS XYP XYP 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 XYP n/a n/a
18 1ISX - XYP XYP n/a n/a
19 1ISZ - GAL C6 H12 O6 C([C@@H]1[....
20 1V6U - XYP XYP n/a n/a
21 1V6X - XYP XYP n/a n/a
22 1V6V - XYP XYP n/a n/a
23 2D24 - XYS XYS n/a n/a
24 2D23 - XYS AZI XYS n/a n/a
25 1IT0 - BGC GAL n/a n/a
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 3EMZ - HXH C19 H21 N O4 c1ccc(cc1)....
30 3WUE - XYP C5 H10 O5 C1[C@H]([C....
31 3WUG - XYP C5 H10 O5 C1[C@H]([C....
32 1FH7 Ki = 5.8 uM XYP XDN n/a n/a
33 1FHD Ki = 0.15 uM XYP XIM n/a n/a
34 1FH8 Ki = 0.13 uM XYP XIF n/a n/a
35 1J01 Ki = 0.34 uM XIL C10 H17 N O7 C1CNC(=O)[....
36 1FH9 Ki = 0.37 uM LOX XYP n/a n/a
37 5D4Y - XYP XYP n/a n/a
38 2FGL - XYS XYS n/a n/a
39 3NJ3 - XYP XYP n/a n/a
40 1VBR - XYP XYS n/a n/a
41 2BNJ - XYP XYP AHR FER n/a n/a
42 7K4X Kd = 13.04 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
43 5RGA - 6NT C6 H4 N4 O2 c1cc2c(cc1....
44 7K4Z - 6NT C6 H4 N4 O2 c1cc2c(cc1....
45 1GOR - XYS XYP n/a n/a
46 7K4Q Kd = 372.5 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
47 5RGD - 6NT C6 H4 N4 O2 c1cc2c(cc1....
48 7K4U - 6NT C6 H4 N4 O2 c1cc2c(cc1....
49 5RGC - 6NT C6 H4 N4 O2 c1cc2c(cc1....
50 4BS0 Ki = 2 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
51 3NYD - 3NY C6 H4 N4 O2 c1cc2c(cc1....
52 5RGB - 6NT C6 H4 N4 O2 c1cc2c(cc1....
53 5RGE - 6NT C6 H4 N4 O2 c1cc2c(cc1....
54 1GOQ - XYP XYP n/a n/a
55 5RGF - 6NT C6 H4 N4 O2 c1cc2c(cc1....
56 1UQY - XYP XYP XYP XYP n/a n/a
57 1UR1 - XYS XYP AHR n/a n/a
58 1UQZ - XYP XYP XYP GCV n/a n/a
59 3RDK - XYS XYP XYP GCV n/a n/a
60 5OFK - XYP XYP XYP XYP XYP XYP XYP n/a n/a
61 5OFL Ka = 17500 M^-1 BGC BGC BGC BGC BGC BGC n/a n/a
62 1R87 - XYP XYP n/a n/a
63 1HIZ - GLC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BGC BGC BGC BGC BGC BGC; Similar ligands found: 134
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC BGC BGC BGC 1 1
2 BGC BGC BGC BGC BGC BGC 1 1
3 BGC BGC BGC BGC BGC BGC BGC 1 1
4 BGC BGC BGC BGC BGC 1 1
5 BGC BGC BGC 1 1
6 GAL GLA 0.888889 1
7 BGC BGC BGC BGC 0.762712 1
8 MAN MAN M6P 0.716667 0.785714
9 BGC GAL GLA 0.709091 1
10 BGC BGC BGC BGC BGC BGC BGC BGC 0.689655 1
11 GAL NAG GAL NAG GAL 0.647059 0.6875
12 MBG GAL 0.641509 0.942857
13 BMA MAN MAN 0.627119 1
14 MAN MAN MAN GLC 0.622951 1
15 GAL SO4 GAL 0.606557 0.66
16 BQZ 0.58 0.909091
17 NAG GAL GAL 0.575758 0.733333
18 GAL NAG GAL 0.573529 0.733333
19 GCU BGC 0.55 0.914286
20 MAN MAN MAN 0.536232 0.970588
21 MAN BMA BMA BMA BMA BMA BMA 0.534483 1
22 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.534483 1
23 GLC GLC GLC GLC BGC GLC GLC 0.534483 1
24 AHR FUB 0.529412 0.857143
25 BMA MAN NAG 0.521127 0.733333
26 BGC GAL NAG GAL 0.520548 0.733333
27 GAL NAG FUC GAL 0.513158 0.717391
28 BGC GAL GLA NGA GAL 0.513158 0.733333
29 FUC GAL 0.508475 0.941176
30 BGC GLA GAL 0.5 1
31 GAL AAL GAL AAL GAL AAL 0.493333 0.891892
32 NAG GAL NAG GAL NAG GAL 0.493333 0.673469
33 NAG GAL NAG GAL 0.493333 0.6875
34 GAL AAL GAL AAL 0.493333 0.891892
35 GAL NGA A2G 0.485714 0.6875
36 BGC FUC GAL 0.484848 0.970588
37 GLC BGC FUC GAL 0.484848 0.970588
38 MMA MAN MAN 0.484848 0.942857
39 MAN BMA BMA 0.484375 0.942857
40 A2G GAL 0.484375 0.733333
41 BGC GAL GLA NGA 0.480519 0.733333
42 MGL GAL 0.474576 0.942857
43 MBG GLA 0.473684 0.942857
44 BGC GAL NAG 0.472973 0.733333
45 BGC FUC GAL NAG GAL 0.470588 0.717391
46 GAL FUC GAL 0.469697 0.970588
47 47N 0.46875 0.891892
48 GAL AAL 0.46875 0.891892
49 MAN MAN MAN MAN MAN MAN MAN 0.467532 1
50 RR7 GLC 0.466667 0.942857
51 NAG NAG BMA MAN 0.463415 0.634615
52 G2F SHG BGC BGC 0.461538 0.891892
53 NOY BGC 0.460317 0.702128
54 MAN MAN 0.457627 0.941176
55 GLA NAG GAL FUC 0.455696 0.717391
56 RAM MAN GLA ABE RAM MAN GLA ABE 0.454545 0.868421
57 MAN MAN MAN MAN MAN MAN MAN MAN 0.452381 0.846154
58 OPM MAN MAN 0.452055 0.804878
59 5QP 0.451613 0.885714
60 BGC FUC GAL NAG 0.451219 0.717391
61 RZM 0.45 0.688889
62 BGC OXZ 0.444444 0.666667
63 IFM BGC 0.444444 0.711111
64 MAN GLA ABE 0.444444 0.916667
65 9MR 0.444444 0.744186
66 GLC EDO GLC 0.444444 0.942857
67 7D1 MAN 0.442623 0.888889
68 G2F BGC BGC BGC BGC BGC 0.441176 0.868421
69 MAN MAN BMA 0.441176 0.942857
70 MGC GAL 0.439394 0.702128
71 NAG GAL 0.439394 0.733333
72 NOJ GLC 0.4375 0.695652
73 GLC DMJ 0.4375 0.695652
74 MAN MNM 0.4375 0.702128
75 NAG GAL NAG 0.434211 0.6875
76 BGC GAL NGA GAL 0.434211 0.733333
77 BGC XGP 0.430769 0.785714
78 CJX 0.430769 0.717391
79 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.430556 1
80 BMA BMA BMA BMA GLA 0.430556 1
81 FRU BMA 0.428571 0.842105
82 MAN IPD MAN 0.428571 0.785714
83 RAM MAN GLA ABE RAM MAN GLA 0.425532 0.868421
84 BGC ZZ1 BGC 0.425 0.767442
85 GDQ GLC 0.424242 0.666667
86 MAN G63 0.424242 0.653061
87 IPD MAN 0.421875 0.738095
88 BGC GAL FUC GLA 0.421053 0.970588
89 NAG BMA 0.42029 0.653061
90 BGC GLC GLC 0.42029 1
91 1GN ACY GAL 1GN BGC ACY GAL BGC 0.418605 0.6875
92 NAG BMA MAN MAN MAN MAN 0.418605 0.733333
93 BGC 5VQ GAL GLA 0.41791 0.891892
94 GLC GAL NAG GAL FUC GLA 0.417582 0.717391
95 GAL NAG GAL FUC FUC 0.416667 0.702128
96 BGC GLC GLC GLC 0.416667 1
97 GLC GLC GLC GLC GLC 0.416667 1
98 NAG BMA MAN MAN MAN MAN MAN 0.4125 0.868421
99 GLC BGC BGC 0.410959 0.942857
100 BMA MAN MAN MAN MAN 0.410256 0.942857
101 ABL 0.409091 0.702128
102 BGC GAL NAG GAL FUC 0.409091 0.717391
103 G3I 0.408451 0.767442
104 G2I 0.408451 0.767442
105 BGC OXZ BGC 0.408451 0.6875
106 GLC 0.408163 0.848485
107 GLA 0.408163 0.848485
108 BGC 0.408163 0.848485
109 MAN 0.408163 0.848485
110 BMA 0.408163 0.848485
111 GAL 0.408163 0.848485
112 ALL 0.408163 0.848485
113 GXL 0.408163 0.848485
114 GLC GLC 0.408163 0.848485
115 BGC GAL 0.408163 0.848485
116 GIV 0.408163 0.848485
117 GAL GAL 0.408163 0.848485
118 WOO 0.408163 0.848485
119 BGC BGC XYS GAL 0.407895 0.942857
120 GLC U8V 0.40625 0.916667
121 DGO MAN 0.40625 0.914286
122 MMA GLA ABE 0.405405 0.868421
123 BGC BGC BGC XYS BGC XYS 0.405063 0.942857
124 MAN BMA MAN MAN MAN MAN MAN 0.404762 0.942857
125 BGC GAL NAG NAG GAL GAL 0.404494 0.6875
126 NAG NAG MAN MAN MAN 0.404494 0.6875
127 3MG 0.403846 0.857143
128 ZB1 0.403846 0.857143
129 GPM GLC 0.402985 0.767442
130 GLC GLC GLC 0.402778 0.942857
131 SOR GLC GLC 0.402778 0.970588
132 GLC NBU GAL GLA 0.4 0.846154
133 2M8 0.4 0.911765
134 ISX 0.4 0.761905
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC BGC BGC BGC BGC BGC; Similar ligands found: 2
No: Ligand Similarity coefficient
1 GLC GLC GLC GLC GLC GLC 0.9686
2 GLC GLC G6D ADH GLC GLC 0.8593
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
Feedback