Receptor
PDB id Resolution Class Description Source Keywords
1XNK 1.55 Å EC: 3.2.1.8 BETA-1,4-XYLANASE FROM CHAETOMIUM THERMOPHILUM COMPLEXED WIT THIOXYLOPENTOSIDE CHAETOMIUM THERMOPHILUM XYLANASE GLYCOSIDE HYDROLASE FAMILY 11 GLYCOSIDASE THIOISULPHUR CONTAINING INHIBITOR HYDROLASE
Ref.: DETERMINATION OF THIOXYLO-OLIGOSACCHARIDE BINDING T 11 XYLANASES USING ELECTROSPRAY IONIZATION FOURIER ION CYCLOTRON RESONANCE MASS SPECTROMETRY AND X-RAY CRYSTALLOGRAPHY FEBS J. V. 272 2317 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:1001;
B:1000;
B:1002;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
XS2 A:601;
B:501;
Valid;
Valid;
none;
none;
Ka = 10900 M^-1
756.877 C26 H44 O17 S4 CO[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XNK 1.55 Å EC: 3.2.1.8 BETA-1,4-XYLANASE FROM CHAETOMIUM THERMOPHILUM COMPLEXED WIT THIOXYLOPENTOSIDE CHAETOMIUM THERMOPHILUM XYLANASE GLYCOSIDE HYDROLASE FAMILY 11 GLYCOSIDASE THIOISULPHUR CONTAINING INHIBITOR HYDROLASE
Ref.: DETERMINATION OF THIOXYLO-OLIGOSACCHARIDE BINDING T 11 XYLANASES USING ELECTROSPRAY IONIZATION FOURIER ION CYCLOTRON RESONANCE MASS SPECTROMETRY AND X-RAY CRYSTALLOGRAPHY FEBS J. V. 272 2317 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 1XNK Ka = 10900 M^-1 XS2 C26 H44 O17 S4 CO[C@@H]1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 1XNK Ka = 10900 M^-1 XS2 C26 H44 O17 S4 CO[C@@H]1[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 1XNK Ka = 10900 M^-1 XS2 C26 H44 O17 S4 CO[C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XS2; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 XS2 1 1
2 ARW 0.44 0.842105
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1XNK; Ligand: XS2; Similar sites found: 23
This union binding pocket(no: 1) in the query (biounit: 1xnk.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1W6P NDG GAL 0.006433 0.41732 None
2 4Q3F TLA 0.008064 0.42829 2.5641
3 2WMC MGP 0.007452 0.42269 2.80899
4 3A16 PXO 0.009059 0.42444 3.06122
5 5AHO TLA 0.02006 0.40607 3.06122
6 2X4Z X4Z 0.02243 0.40906 3.57143
7 4XMF HSM 0.004013 0.41063 3.80435
8 2PFZ PCA 0.00993 0.41824 4.08163
9 5T46 MGP 0.01834 0.40286 4.08163
10 1EJH M7G 0.007823 0.42091 4.21053
11 4UEC MGT 0.01543 0.40708 4.34783
12 2BVE PH5 0.01748 0.40811 5.10204
13 4LED XXR 0.009889 0.40585 6.12245
14 1MJJ HAL 0.02043 0.40106 6.60793
15 5U98 1KX 0.04093 0.41363 6.63265
16 1M15 ADP 0.02948 0.40308 6.63265
17 1M15 ARG 0.02948 0.40308 6.63265
18 2VDF OCT 0.002151 0.42895 7.14286
19 5NCF 8T5 0.01001 0.4126 7.9646
20 2VOH CIT 0.001728 0.43207 8.9172
21 1SLT NDG GAL 0.006187 0.41386 10.4478
22 1II7 DA 0.0169 0.40147 11.2245
23 5BXV MGP 0.01434 0.4088 34.0909
Pocket No.: 2; Query (leader) PDB : 1XNK; Ligand: XS2; Similar sites found: 192
This union binding pocket(no: 2) in the query (biounit: 1xnk.bio3) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RF4 FUN 0.00086 0.44078 None
2 1UO5 PIH 0.01412 0.43598 None
3 1NU4 MLA 0.02267 0.42475 None
4 3F81 STT 0.01241 0.41557 None
5 3U4C NDP 0.003038 0.41397 None
6 1JGS SAL 0.04124 0.41044 None
7 4K7O EKZ 0.01583 0.40446 None
8 4K30 NLG 0.00661 0.40462 1.25
9 1A59 CIT 0.001773 0.44779 1.53061
10 2VQ5 HBA 0.002663 0.43975 1.53061
11 2VQ5 LDP 0.006489 0.43645 1.53061
12 1O68 KIV 0.005807 0.40693 1.53061
13 2CW6 3HG 0.008875 0.42972 2.04082
14 2QGI UDP 0.002369 0.42874 2.04082
15 1GVF PGH 0.002262 0.42365 2.04082
16 4QVH FLC 0.03763 0.41519 2.04082
17 1RZM E4P 0.0128 0.40868 2.04082
18 1JH7 UVC 0.000636 0.45285 2.1164
19 1OGZ EQU 0.001964 0.41036 2.4
20 3O03 GCO 0.03125 0.40252 2.4055
21 4A6F SEP 0.01981 0.4197 2.5
22 2YD6 FLC 0.0003627 0.55269 2.55102
23 4B16 NAG 0.00297 0.4624 2.55102
24 3L24 GOA 0.007232 0.43412 2.55102
25 1M1B SPV 0.00264 0.42675 2.55102
26 4LSJ LSJ 0.0008166 0.42329 2.55102
27 1SOW NAD 0.003645 0.41497 2.55102
28 3DX5 DHB 0.002792 0.40945 2.55102
29 3CQ5 PMP 0.003765 0.40938 2.55102
30 1XHL NDP 0.006217 0.40613 2.55102
31 2X2T GAL NGA 0.01057 0.42595 2.61438
32 1WGC SIA GAL BGC 0.007334 0.4421 2.92398
33 3WUD GLC GAL 0.001389 0.46065 2.94118
34 4WBD CIT 0.0002098 0.49945 3.06122
35 2VDJ HSE 0.002251 0.45072 3.06122
36 4COQ SAN 0.001633 0.44221 3.06122
37 3CBG FER 0.006026 0.43804 3.06122
38 4WBD ADP 0.003228 0.43596 3.06122
39 1XE7 GUN 0.006998 0.43483 3.06122
40 1P72 THM 0.00131 0.43333 3.06122
41 1PEA ACM 0.00745 0.4261 3.06122
42 3CBG 4FE 0.01604 0.42446 3.06122
43 3BHO B4P 0.02157 0.41777 3.06122
44 2HGZ PBF 0.002008 0.41453 3.06122
45 1QO0 BMD 0.007036 0.4144 3.06122
46 1Y7P RIP 0.01625 0.40999 3.06122
47 4G1V FAD 0.003908 0.407 3.06122
48 1Y9Q MED 0.002522 0.43393 3.125
49 4AF5 CIT 0.005425 0.41936 3.15789
50 3PNA CMP 0.005493 0.4029 3.24675
51 3QDW A2G 0.006877 0.4352 3.4965
52 3QDT A2G GAL 0.005093 0.43393 3.4965
53 3QDY A2G GAL 0.006272 0.42964 3.4965
54 3QDW NDG 0.0193 0.40051 3.4965
55 1HFA PIO 0.009987 0.46237 3.57143
56 2BZ1 TAU 0.005217 0.45952 3.57143
57 3MAG 3MA 0.004058 0.45539 3.57143
58 4O8A 2OP 0.009091 0.4292 3.57143
59 2NCD ADP 0.003086 0.42389 3.57143
60 4HZO COA 0.002659 0.42078 3.57143
61 2YIV NBN 0.007741 0.41865 3.57143
62 2R00 OEG 0.008628 0.4165 3.57143
63 4B9E FAH 0.01203 0.40991 3.57143
64 2BWA GLC BGC 0.01028 0.40738 3.57143
65 3P7I P7I 0.006361 0.40531 3.57143
66 1DXY COI 0.02856 0.40448 3.57143
67 2YIV YIV 0.02187 0.40384 3.57143
68 1F1V DHY 0.005239 0.40371 3.57143
69 3Q9T FAY 0.01195 0.40177 3.57143
70 4R33 TRP 0.00939 0.40047 3.57143
71 4R33 SAH 0.00939 0.40047 3.57143
72 1V7R CIT 0.04614 0.40045 3.76344
73 3GM5 CIT 0.01317 0.40243 3.77358
74 1OGD RIP 0.001655 0.42918 3.81679
75 3H22 B53 0.0006515 0.41289 4.0404
76 4M51 BEZ 0.001282 0.46229 4.08163
77 2V5E SCR 0.007382 0.44195 4.08163
78 3ZPG 5GP 0.009535 0.42818 4.08163
79 3QV9 QV7 0.00509 0.4147 4.08163
80 3U1T MLI 0.01366 0.40739 4.08163
81 4C6F NCD 0.003542 0.4055 4.08163
82 4C6F DOR 0.003542 0.4055 4.08163
83 1EB9 HBA 0.002742 0.40499 4.08163
84 1OIK AKG 0.01289 0.40284 4.08163
85 1XX4 BAM 0.008955 0.40172 4.08163
86 2B7N NTM 0.01031 0.40171 4.08163
87 2WGC SIA GAL BGC 0.03947 0.4115 4.09357
88 4H6B 10X 0.01271 0.40719 4.10256
89 3S9K CIT 0.002524 0.49895 4.23729
90 4M5P 23W 0.000158 0.50528 4.59184
91 4M5P MLA 0.002946 0.46258 4.59184
92 2C31 TZD 0.003358 0.44726 4.59184
93 2C31 ADP 0.003248 0.44726 4.59184
94 2Y7P SAL 0.001343 0.43289 4.59184
95 3UDG TMP 0.02151 0.41063 4.59184
96 1BTN I3P 0.01389 0.4329 4.71698
97 2ZJ5 ADP 0.0004435 0.45946 5.10204
98 1CKM GTP 0.0007139 0.43788 5.10204
99 2Z9V PXM 0.001052 0.43722 5.10204
100 2VAR KDF 0.001127 0.41928 5.10204
101 4USS GSH 0.003204 0.41748 5.10204
102 3GD8 BOG 0.01432 0.41261 5.10204
103 2W8Q SIN 0.01147 0.41085 5.10204
104 2HXT EHM 0.001446 0.41048 5.10204
105 1R0X ATP 0.00534 0.40987 5.10204
106 1B74 DGN 0.01819 0.40766 5.10204
107 2XK9 XK9 0.008714 0.40286 5.10204
108 1C1L GAL BGC 0.008589 0.41659 5.10949
109 1I0Z OXM 0.007644 0.43293 5.61225
110 1T57 FMN 0.001067 0.42103 5.61225
111 1WRA PC 0.008839 0.41602 5.61225
112 1Y75 NAG 0.004153 0.4077 5.9322
113 1Z44 NPO 0.001537 0.48831 6.12245
114 1Z42 HBA 0.005137 0.46022 6.12245
115 1H16 PYR 0.001634 0.4573 6.12245
116 2ZWS PLM 0.006437 0.45456 6.12245
117 9LDB OXM 0.0115 0.43198 6.12245
118 9LDT OXM 0.01155 0.43187 6.12245
119 1W3R PYR 0.01748 0.40848 6.12245
120 3IB8 AMP 0.001656 0.40837 6.12245
121 1GSA ADP 0.01639 0.40426 6.12245
122 1H16 DTL 0.0292 0.40399 6.12245
123 1H8G CHT 0.006223 0.45536 6.31579
124 3IHB TRS 0.0004702 0.56583 6.63265
125 4W6Z ETF 0.00217 0.45995 6.63265
126 3IHB GLU 0.001274 0.45431 6.63265
127 1NZY BCA 0.001413 0.42495 6.63265
128 1QH9 LAC 0.005788 0.41812 6.63265
129 2Q1A 2KT 0.01055 0.40667 6.63265
130 4KCF AKM 0.002977 0.40659 6.63265
131 3TKA CTN 0.001457 0.49825 7.14286
132 1HQL GLA MBG 0.004473 0.42951 7.14286
133 3SQG COM 0.04089 0.40321 7.14286
134 1GJW GLC 0.01706 0.40297 7.14286
135 4N7C AEF 0.006833 0.42112 7.38636
136 1JAC AMG 0.0036 0.45808 7.5188
137 1RYI GOA 0.02904 0.41955 7.65306
138 4HA6 PXM 0.004306 0.41777 7.65306
139 1ZZ7 S0H 0.008475 0.40021 7.65306
140 1JN2 SFP 0.01379 0.43701 8.16327
141 2ZJF BSU 0.0006528 0.43356 8.16327
142 2BO4 FLC 0.009933 0.41371 8.16327
143 2YDW WSH 0.001719 0.4175 8.49673
144 2YLD CMO 0.006666 0.41543 8.66142
145 2Q8H TF4 0.01538 0.41788 8.67347
146 2Q3M MLA 0.01599 0.41704 8.67347
147 1I1Q TRP 0.0006435 0.43966 9.18367
148 4NAO AKG 0.003139 0.4365 9.18367
149 1NML CIT 0.002073 0.42519 9.69388
150 3ZGE ASP 0.01127 0.41755 9.69388
151 4LHM AZZ 0.004638 0.41641 9.69388
152 3CL5 SIO 0.01766 0.40228 9.69388
153 1B8U OAA 0.008847 0.40028 9.69388
154 1YOE RIB 0.00217 0.41883 10.2041
155 1SC3 MLI 0.006033 0.43044 10.2273
156 1ULE GLA GAL NAG 0.0006408 0.47653 10.6667
157 4ME6 ADP 0.003144 0.42355 10.7143
158 4EUO ABU 0.01258 0.40823 10.7143
159 2YKX AKG 0.01542 0.40498 11.2245
160 1RYD GLC 0.01354 0.4019 11.2245
161 1WTC ACP 0.01822 0.40166 11.2245
162 4EXO PYR 0.01247 0.41546 11.6438
163 4OYA 1VE 0.02887 0.41722 11.7347
164 2F01 BTQ 0.02388 0.40769 11.811
165 2F01 BTN 0.02388 0.40769 11.811
166 2QLX RM4 0.01422 0.40659 12.963
167 1T0S BML 0.002088 0.45227 13.2653
168 5EQU AKG 0.01823 0.40761 13.2653
169 1SQ5 PAU 0.007053 0.40347 13.2653
170 3NNF AKG 0.01058 0.40662 13.7755
171 2YVF NAD 0.02658 0.40392 13.7755
172 1NP0 NGT 0.001308 0.44642 14.2105
173 4F8L GAL 0.005057 0.46025 14.4828
174 1KC7 PPR 0.0154 0.40501 14.7959
175 3R51 MMA 0.02753 0.40528 15
176 3P3N AKG 0.001516 0.44361 15.3061
177 1H2M OGA 0.001655 0.44195 15.3061
178 2XUM OGA 0.001887 0.43945 15.3061
179 1H2K OGA 0.001986 0.43848 15.3061
180 4B7E OGA 0.001983 0.432 15.3061
181 2Y0I AKG 0.00284 0.42541 15.3061
182 2WA4 069 0.001613 0.41353 15.3061
183 3EW2 BTN 0.005355 0.40334 16.2963
184 1SS4 CIT 0.00037 0.52557 16.3399
185 1SS4 GSH 0.0009629 0.50937 16.3399
186 3E5P PPI 0.03599 0.42137 17.3469
187 2OFE NAG 0.008905 0.40991 17.6056
188 2OFD NGA 0.01009 0.40752 17.6056
189 1Y1A GSH 0.008422 0.44628 18.0328
190 3BY8 MLT 0.003029 0.43721 18.3099
191 1TUV VK3 0.009727 0.42775 18.4211
192 4RJK PYR 0.008412 0.42359 20.9184
Pocket No.: 3; Query (leader) PDB : 1XNK; Ligand: XS2; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1xnk.bio3) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1XNK; Ligand: XS2; Similar sites found: 7
This union binding pocket(no: 4) in the query (biounit: 1xnk.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1DRY AAG 0.01655 0.40833 3.06122
2 1WUB OTP 0.04167 0.40298 3.37079
3 1GP6 QUE 0.01536 0.40853 5.61225
4 1GP6 SIN 0.01684 0.40515 5.61225
5 1VGR COA 0.02776 0.4033 6.63265
6 3AMN CBK 0.02103 0.40186 8.16327
7 2XOM GAL GAL GAL 0.003914 0.43598 13.8158
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