Receptor
PDB id Resolution Class Description Source Keywords
3NSN 2.1 Å EC: 3.2.1.52 CRYSTAL STRUCTURE OF INSECT BETA-N-ACETYL-D-HEXOSAMINIDASE O COMPLEXED WITH TMG-CHITOTRIOMYCIN OSTRINIA FURNACALIS BETA-N-ACETYL-D-HEXOSAMINIDASE HYDROLASE
Ref.: STRUCTURAL DETERMINANTS OF AN INSECT {BETA}-N-ACETYL-D-HEXOSAMINIDASE SPECIALIZED AS A CHITINOLYTIC ENZYME J.BIOL.CHEM. V. 286 4049 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CTO TMX A:1;
Valid;
none;
submit data
831.843 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3S6T 2.3 Å EC: 3.2.1.52 CRYSTAL STRUCTURE OF INSECT BETA-N-ACETYL-D-HEXOSAMINIDASE O V327G COMPLEXED WITH PUGNAC OSTRINIA FURNACALIS BETA-N-ACETYL-D-HEXOSAMINIDASE HYDROLASE
Ref.: ACTIVE-POCKET SIZE DIFFERENTIATING INSECTILE FROM B CHITINOLYTIC BETA-N-ACETYL-D-HEXOSAMINIDASES. BIOCHEM.J. V. 438 467 2011
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 3S6T Ki = 0.045 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
2 3OZP Ki = 0.24 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
3 3WMC Ki = 0.31 uM NF6 C20 H21 N5 O2 S Cc1nnc(s1)....
4 3NSN - CTO TMX n/a n/a
5 3VTR Ki = 2.714 uM TCG C33 H59 N4 O20 CC(=O)N[C@....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 3S6T Ki = 0.045 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
2 3OZP Ki = 0.24 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
3 3WMC Ki = 0.31 uM NF6 C20 H21 N5 O2 S Cc1nnc(s1)....
4 3NSN - CTO TMX n/a n/a
5 3VTR Ki = 2.714 uM TCG C33 H59 N4 O20 CC(=O)N[C@....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 3S6T Ki = 0.045 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
2 3OZP Ki = 0.24 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
3 3WMC Ki = 0.31 uM NF6 C20 H21 N5 O2 S Cc1nnc(s1)....
4 3NSN - CTO TMX n/a n/a
5 3VTR Ki = 2.714 uM TCG C33 H59 N4 O20 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CTO TMX; Similar ligands found: 117
No: Ligand ECFP6 Tc MDL keys Tc
1 TCG 1 1
2 CTO TMX 1 1
3 NDG NAG NAG NDG NAG 0.742857 0.844828
4 NDG NAG NAG NAG 0.742857 0.844828
5 NAG NAG NAG NAG NAG NAG 0.742857 0.844828
6 NAG NAG NAG NDG 0.742857 0.844828
7 NAG NAG NAG NAG NAG NAG NAG NAG 0.742857 0.844828
8 NAG NAG NAG NAG 0.742857 0.844828
9 NAG NAG NDG 0.742857 0.844828
10 NAG NAG NAG NAG NAG 0.742857 0.844828
11 NAG NAG NAG NAG NDG NAG 0.742857 0.844828
12 NAG NAG NAG NAG NDG 0.742857 0.844828
13 NDG NAG NAG NDG 0.742857 0.844828
14 NDG NAG NAG 0.742857 0.844828
15 CTO 0.742857 0.844828
16 NAG NAG NAG 0.742857 0.844828
17 CBS 0.685714 0.827586
18 NAG NDG 0.685714 0.827586
19 NAG GDL 0.685714 0.827586
20 CBS CBS 0.685714 0.827586
21 GAL NAG GAL NAG GAL NAG 0.65 0.844828
22 NAG GAL GAL NAG 0.65 0.827586
23 NAG NAG NAG NAG NAG NAG NAG 0.611765 0.777778
24 NDG GAL 0.597222 0.775862
25 GAL NDG 0.597222 0.775862
26 NLC 0.597222 0.775862
27 NAG GAL NAG 0.592593 0.827586
28 NAG NAG BMA MAN MAN 0.576087 0.827586
29 MAN MAN NAG MAN NAG 0.576087 0.827586
30 NAG GAL GAL 0.55 0.775862
31 GLA GAL NAG 0.55 0.775862
32 MAN BMA NAG 0.55 0.775862
33 MAN NAG GAL 0.536585 0.775862
34 GAL NAG MAN 0.536585 0.775862
35 NAG BMA NAG MAN MAN NAG NAG 0.535354 0.844828
36 GLC GAL NAG GAL 0.528736 0.775862
37 SN5 SN5 0.525641 0.693548
38 NAG MAN GAL BMA NDG MAN NAG GAL 0.525253 0.844828
39 NAG MAN MAN MAN NAG GAL NAG GAL 0.525253 0.844828
40 NAG MAN GAL BMA NAG MAN NAG GAL 0.525253 0.844828
41 MAN BMA NAG NAG MAN NAG GAL GAL 0.525253 0.844828
42 NAG FUC 0.519481 0.758621
43 NAG GAL GAL NAG GAL 0.517241 0.827586
44 NDG GAL FUC 0.511905 0.793103
45 FUL GAL NAG 0.511905 0.793103
46 FUC GAL NAG 0.511905 0.793103
47 FUC GAL NDG 0.511905 0.793103
48 DR2 0.511905 0.793103
49 NAG NDG BMA 0.505747 0.774194
50 NAG NAG BMA 0.505747 0.774194
51 A2G GAL NAG FUC 0.5 0.844828
52 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.5 0.827586
53 NAG MAN BMA NDG MAN NAG GAL 0.5 0.844828
54 GAL NAG GAL 0.494253 0.75
55 G6S NAG 0.494118 0.695652
56 NGA GAL BGC 0.488095 0.775862
57 NDG NAG 0.481481 0.844828
58 NOJ NAG NAG 0.477778 0.777778
59 GCS GCS NAG 0.477778 0.79661
60 NOJ NAG NAG NAG 0.477778 0.793651
61 NAG NAG BMA MAN 0.473684 0.774194
62 A2G MBG 0.469136 0.810345
63 MBG A2G 0.469136 0.810345
64 NAG GCU NAG GCD 0.466667 0.806452
65 HS2 0.465116 0.75
66 NAG AMU NAG AMV 0.463158 0.87931
67 NAG BMA MAN MAN MAN MAN 0.463158 0.775862
68 NAG NAG BMA BMA 0.462366 0.806452
69 NAG NAG NGT 0.462366 0.720588
70 GAL BGC NAG GAL 0.460674 0.775862
71 NAG NGA 0.45679 0.827586
72 NAG A2G 0.45679 0.827586
73 DLD 0.450549 0.731343
74 MAN NAG 0.45 0.775862
75 FUC BGC GAL NAG GAL 0.45 0.793103
76 NAG GAL BGC 0.449438 0.775862
77 AO3 0.44898 0.808824
78 NAG NGO 0.448276 0.774194
79 6Y2 0.446809 0.742857
80 NAG GAL 0.444444 0.775862
81 GAL NAG 0.444444 0.775862
82 NGA GAL 0.444444 0.775862
83 NGA GLA GAL BGC 0.44086 0.775862
84 UNU GAL NAG 0.44086 0.813559
85 M5G 0.440367 0.827586
86 NAG MAN GAL MAN MAN NAG GAL 0.435644 0.827586
87 NAA NAA AMI 0.435644 0.774648
88 NAG NAG 0.435294 0.758065
89 FUC GAL NAG A2G 0.434343 0.777778
90 UMG 0.431373 0.753846
91 ASG 0.428571 0.611111
92 NAG AMU 0.423913 0.862069
93 NAG MUB 0.423913 0.862069
94 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.423077 0.775862
95 NAG MBG 0.421687 0.810345
96 8VZ 0.419753 0.813559
97 4U2 0.415094 0.847458
98 GUM 0.411765 0.753846
99 BM3 0.408451 0.689655
100 NDG 0.408451 0.689655
101 NGA 0.408451 0.689655
102 NAG 0.408451 0.689655
103 HSQ 0.408451 0.689655
104 A2G 0.408451 0.689655
105 SIA GAL NAG 0.407407 0.864407
106 NAG NAG BMA MAN NAG 0.407407 0.790323
107 NAG SIA GAL 0.407407 0.864407
108 NA1 NAA AMI 0.40566 0.797101
109 GAL A2G 0.402439 0.775862
110 GAL NGA 0.402439 0.775862
111 A2G GAL 0.402439 0.775862
112 GAL NGA A2G 0.402299 0.813559
113 BEK GAL NAG 0.401961 0.769231
114 MAG 0.4 0.758621
115 2F8 0.4 0.758621
116 NAG GAL SIA 0.4 0.85
117 4U1 0.4 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3S6T; Ligand: OAN; Similar sites found: 142
This union binding pocket(no: 1) in the query (biounit: 3s6t.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4O8A 2OP 0.004841 0.44485 1.21739
2 1TIW TFB 0.005688 0.41068 1.21739
3 1TIW FAD 0.005688 0.41068 1.21739
4 3Q9T FAY 0.005325 0.41177 1.3913
5 4IHQ ADP 0.007279 0.40011 1.55945
6 4Q0A 4OA 0.001242 0.40032 1.65563
7 1DLJ UGA 0.01061 0.41006 1.74129
8 3UR0 SVR 0.01158 0.40445 1.94175
9 4B9E FAH 0.01791 0.40394 1.99336
10 3I0O SMI 0.01106 0.40242 2.0649
11 4RJK PYR 0.00726 0.42868 2.10158
12 1WVG APR 0.003598 0.4029 2.22841
13 1IYE PGU 0.002168 0.41812 2.26537
14 4W6Z ETF 0.006733 0.43772 2.30548
15 3WO0 ALA 0.001841 0.42704 2.34043
16 3WO0 ADP 0.001841 0.42704 2.34043
17 3OND NAD 0.004987 0.42136 2.45902
18 3OND ADN 0.004987 0.42136 2.45902
19 1Q0H NDP 0.0076 0.41416 2.46305
20 1Q0H FOM 0.009664 0.40838 2.46305
21 3GM5 CIT 0.01048 0.4088 2.51572
22 1MZV AMP 0.003449 0.40809 2.55319
23 1Q3Q ANP 0.004765 0.42697 2.55474
24 3P3N AKG 0.00131 0.44866 2.5788
25 2WA4 069 0.003813 0.40181 2.5788
26 2AMV BIN 0.007984 0.41494 2.6087
27 3ZPG 5GP 0.02339 0.41071 2.6178
28 2Q09 DI6 0.0005319 0.44531 2.64423
29 1GU3 BGC BGC BGC BGC BGC 0.002316 0.42543 2.68456
30 4NAO AKG 0.009728 0.41614 2.76074
31 1A27 EST 0.001531 0.40733 2.76817
32 4HA6 FAD 0.002942 0.42668 2.95276
33 3N5O GSH 0.001963 0.40147 2.97872
34 2VQ5 LDP 0.01143 0.42626 2.98507
35 1M5B BN1 0.006407 0.4233 3.04183
36 2BZ1 TAU 0.03366 0.41717 3.06122
37 2Z9V PXM 0.0065 0.40699 3.06122
38 1ZED PNP 0.006022 0.4257 3.09917
39 4M5P MLA 0.007276 0.44433 3.1941
40 4M5P 23W 0.01604 0.41221 3.1941
41 1V6A TRE 0.01016 0.40399 3.31325
42 3CEV ARG 0.003671 0.41195 3.34448
43 3NKS FAD 0.009012 0.40203 3.3543
44 3PFG SAM 0.01045 0.40256 3.42205
45 3PFG TLO 0.01045 0.40256 3.42205
46 1YBH FAD 0.004698 0.41488 3.47826
47 1H16 PYR 0.01529 0.41321 3.65217
48 1O9U ADZ 0.01636 0.41849 3.71429
49 2XK9 XK9 0.007696 0.40136 3.72671
50 2C7G ODP 0.009736 0.41455 3.72807
51 1YHM AHD 0.00173 0.43675 3.8674
52 1SS4 CIT 0.004557 0.45096 3.92157
53 1SS4 GSH 0.01076 0.44808 3.92157
54 2VDJ HSE 0.01499 0.41363 3.98671
55 1Y9Q MED 0.006972 0.41663 4.16667
56 1QF5 GDP 0.01272 0.40535 4.17633
57 1QF5 RPL 0.01272 0.40535 4.17633
58 1EP2 ORO 0.004459 0.41025 4.18006
59 2BGM NAJ 0.02173 0.4019 4.31655
60 1G8S MET 0.008755 0.41226 4.34783
61 3R51 MMA 0.01088 0.42733 4.375
62 1I2B NAD 0.02079 0.40132 4.45545
63 1I2B USQ 0.02079 0.40132 4.45545
64 1I2B UPG 0.02079 0.40132 4.45545
65 2IXB A2G 0.002645 0.42334 4.5045
66 2IXB NAD 0.001758 0.42148 4.5045
67 2PT9 2MH 0.001813 0.42488 4.6729
68 1Z4V DAN 0.003263 0.40434 4.69925
69 1XX4 BAM 0.03634 0.40107 4.98084
70 4R33 SAH 0.0005619 0.44256 5
71 4R33 TRP 0.0005619 0.44256 5
72 3ZS7 ATP 0.002242 0.40522 5
73 3S9K CIT 0.0002402 0.55003 5.08475
74 1I0Z OXM 0.03112 0.40447 5.1051
75 9LDT OXM 0.009165 0.4391 5.12048
76 2B7N NTM 0.007938 0.40857 5.12821
77 2Q8H TF4 0.008577 0.43248 5.15971
78 4LIT AKG 0.002696 0.42855 5.15971
79 1KTC NGA 0.006606 0.4067 5.18518
80 3TKA CTN 0.005326 0.45728 5.18732
81 3H86 AP5 0.01146 0.41061 5.20833
82 1TUV VK3 0.02514 0.40914 5.26316
83 1HDR NAD 0.00684 0.41679 5.32787
84 1OAA OAA 0.003563 0.42346 5.40541
85 3HY3 10F 0.002861 0.40322 5.41872
86 1UXG NAD 0.007373 0.40638 5.50162
87 1UXG FUM 0.007373 0.40638 5.50162
88 2QLX RM4 0.01852 0.40327 5.55556
89 3BY8 MLT 0.01107 0.41356 5.6338
90 1BTN I3P 0.00278 0.48346 5.66038
91 3H22 B53 0.0004775 0.40975 5.72391
92 3SQG COM 0.004377 0.45581 5.73913
93 1Z44 NPO 0.02027 0.42933 5.91716
94 2V5E SCR 0.001863 0.47509 5.94059
95 3GJB AKG 0.001929 0.42307 5.95611
96 1VDC FAD 0.003457 0.42761 6.00601
97 1ZZ7 S0H 0.003723 0.41695 6.06061
98 1GJW GLC 0.01298 0.41038 6.26087
99 1RYI GOA 0.01305 0.44121 6.28272
100 3QDY A2G GAL 0.003906 0.44152 6.29371
101 3QDY CBS 0.01162 0.41259 6.29371
102 2QCX PF1 0.001423 0.44035 6.46388
103 4LWM MHO 0.04892 0.40288 6.91244
104 1QY1 PRZ 0.0006587 0.42201 7.47126
105 2PR5 FMN 0.000651 0.40993 7.57576
106 2XDQ MGX 0.01408 0.42175 7.6087
107 3BHO B4P 0.01286 0.43143 7.69231
108 1XHL NDP 0.006116 0.40272 7.74411
109 3U1T MLI 0.006446 0.42435 7.76699
110 1TDF NAP 0.002539 0.44772 8.22785
111 1TDF FAD 0.001005 0.44772 8.22785
112 1DXY COI 0.002076 0.46312 8.70871
113 1BGQ RDC 0.004379 0.40133 8.88889
114 2W3L DRO 0.01914 0.41507 9.02778
115 4OYA 1VE 0.04863 0.40433 9.14894
116 3F81 STT 0.004025 0.44883 9.28962
117 4LHM AZZ 0.00725 0.41025 10
118 4NC7 I3C 0.003741 0.43517 10.101
119 3L24 GOA 0.001226 0.47448 10.4449
120 4IAE 1DX 0.01523 0.40568 11.1111
121 3SCH TB6 0.01317 0.4044 11.1111
122 1PX8 XYP 0.001989 0.43417 11.4
123 1YRX FMN 0.0008732 0.42068 11.5702
124 4B16 NAG 0.04734 0.40167 11.6541
125 1Y7P RIP 0.01153 0.40697 12.1076
126 3UEC ALA ARG TPO LYS 0.01383 0.40911 13.0137
127 1WGC SIA GAL BGC 0.02429 0.41697 14.6199
128 4F8L GAL 0.04047 0.41273 15.1724
129 2WGC SIA GAL BGC 0.0313 0.41891 15.2047
130 4LWA Q13 0.00195 0.42947 15.7025
131 2YC5 6BC 0.007468 0.40297 17.1053
132 4N7C AEF 0.0114 0.41298 17.6136
133 1XE7 GUN 0.003765 0.45027 18.2266
134 1Y1A GSH 0.001962 0.49573 19.1257
135 2YGN PCF 0.002963 0.41038 21.7949
136 4GQB 0XU 0.0182 0.40222 22.7273
137 1C1L GAL BGC 0.004174 0.433 24.0876
138 4AZC NGW 0.00003006 0.41088 25.1131
139 1V7R CIT 0.02074 0.42057 25.2688
140 4JAW NGT GAL 0.001638 0.41873 34.087
141 4JAW GAL NGT 0.001666 0.40713 34.087
142 4GYW UDP 0.005496 0.40566 35.7143
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