Receptor
PDB id Resolution Class Description Source Keywords
1EIB 1.8 Å EC: 3.2.1.14 CRYSTAL STRUCTURE OF CHITINASE A MUTANT D313A COMPLEXED WITH ACETYLCHITOOCTAOSE (NAG)8. SERRATIA MARCESCENS TIM BARREL PROTEIN-OLIGOSACCHARIDE COMPLEX HYDROLASE
Ref.: HIGH RESOLUTION STRUCTURAL ANALYSES OF MUTANT CHITI COMPLEXES WITH SUBSTRATES PROVIDE NEW INSIGHT INTO MECHANISM OF CATALYSIS. BIOCHEMISTRY V. 40 11338 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NAG NAG NAG NAG NAG NAG NAG A:1;
Valid;
none;
submit data
1643.57 n/a O=C(N...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WK2 2.05 Å EC: 3.2.1.14 CHITINASE A FROM SERRATIA MARCESCENS ATCC990 IN COMPLEX WITH CHITOTRIO-THIAZOLINE DITHIOAMIDE. SERRATIA MARCESCENS HYDROLASE THIAZOLINES CHITINASE A GLYCOSIDASE CHITIN HYDROLYSIS CHITIN DEGRADATION POLYSACCHARIDE DEGRADATION FAMILY 18 CHITINASES CARBOHYDRATE METABOLISM
Ref.: CHITINASE INHIBITION BY CHITOBIOSE AND CHITOTRIOSE THIAZOLINES. ANGEW.CHEM.INT.ED.ENGL. V. 49 2599 2010
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 2WM0 Ki = 0.25 uM NAG NAG NGT n/a n/a
2 1NH6 - NAG NAG NAG NAG NAG NAG n/a n/a
3 2WLZ - NGT NAG n/a n/a
4 2WLY Ki = 30 uM SN5 NGT n/a n/a
5 1K9T - NAG NAG NAG NAG n/a n/a
6 1EIB - NAG NAG NAG NAG NAG NAG NAG NAG n/a n/a
7 1FFR - NAG NAG NAG NAG NAG NAG NAG n/a n/a
8 1X6N - AO3 C25 H42 N4 O14 CC(=O)N[C@....
9 1EHN - NAG NAG NAG NAG NAG NAG NAG NAG n/a n/a
10 1FFQ - NAA NAA AMI n/a n/a
11 2WK2 Ki = 0.15 uM SN5 SN5 NGT n/a n/a
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 2WM0 Ki = 0.25 uM NAG NAG NGT n/a n/a
2 1NH6 - NAG NAG NAG NAG NAG NAG n/a n/a
3 2WLZ - NGT NAG n/a n/a
4 2WLY Ki = 30 uM SN5 NGT n/a n/a
5 1K9T - NAG NAG NAG NAG n/a n/a
6 1EIB - NAG NAG NAG NAG NAG NAG NAG NAG n/a n/a
7 1FFR - NAG NAG NAG NAG NAG NAG NAG n/a n/a
8 1X6N - AO3 C25 H42 N4 O14 CC(=O)N[C@....
9 1EHN - NAG NAG NAG NAG NAG NAG NAG NAG n/a n/a
10 1FFQ - NAA NAA AMI n/a n/a
11 2WK2 Ki = 0.15 uM SN5 SN5 NGT n/a n/a
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 2WM0 Ki = 0.25 uM NAG NAG NGT n/a n/a
2 1NH6 - NAG NAG NAG NAG NAG NAG n/a n/a
3 2WLZ - NGT NAG n/a n/a
4 2WLY Ki = 30 uM SN5 NGT n/a n/a
5 1K9T - NAG NAG NAG NAG n/a n/a
6 1EIB - NAG NAG NAG NAG NAG NAG NAG NAG n/a n/a
7 1FFR - NAG NAG NAG NAG NAG NAG NAG n/a n/a
8 1X6N - AO3 C25 H42 N4 O14 CC(=O)N[C@....
9 1EHN - NAG NAG NAG NAG NAG NAG NAG NAG n/a n/a
10 1FFQ - NAA NAA AMI n/a n/a
11 2WK2 Ki = 0.15 uM SN5 SN5 NGT n/a n/a
12 3B9A Kd = 0.09 uM NAG NAG NAG NAG NAG NAG n/a n/a
13 3B9D - NAG NAG NAG NAG n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAG NAG NAG NAG NAG NAG NAG NAG; Similar ligands found: 187
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG NAG NAG NAG NAG 1 1
2 NAG NAG NAG NAG NDG NAG 1 1
3 NAG NAG NAG 1 1
4 NAG NAG NAG NDG 1 1
5 NAG NAG NAG NAG NAG NAG NAG NAG 1 1
6 NAG NAG NAG NAG 1 1
7 NAG NAG NAG NAG NAG NAG 1 1
8 NAG NAG NAG NAG NDG 1 1
9 NDG NAG NAG NAG 1 1
10 NAG NAG NDG 1 1
11 NDG NAG NAG NDG 1 1
12 CTO 1 1
13 NDG NAG NAG 1 1
14 NDG NAG NAG NDG NAG 1 1
15 NAG GDL 0.929825 0.979592
16 NAG NDG 0.929825 0.979592
17 CBS CBS 0.929825 0.979592
18 CBS 0.929825 0.979592
19 NAG NAG NAG NAG NAG NAG NAG 0.791667 0.907407
20 NAG GAL NAG 0.753623 0.979592
21 TCG 0.742857 0.844828
22 CTO TMX 0.742857 0.844828
23 GAL NAG GAL NAG GAL NAG 0.69863 1
24 NAG GAL GAL NAG 0.69863 0.979592
25 SN5 SN5 0.681818 0.811321
26 NDG GAL 0.671875 0.918367
27 GAL NDG 0.671875 0.918367
28 NLC 0.671875 0.918367
29 NAG BMA NAG MAN MAN NAG NAG 0.655172 1
30 NGA GAL BGC 0.647887 0.918367
31 NDG NAG 0.647059 1
32 A2G GAL NAG FUC 0.641975 1
33 A2G MBG 0.632353 0.92
34 MBG A2G 0.632353 0.92
35 NOJ NAG NAG NAG 0.623377 0.890909
36 NOJ NAG NAG 0.623377 0.872727
37 NAG A2G 0.617647 0.979592
38 NAG NGA 0.617647 0.979592
39 MAN NAG 0.61194 0.918367
40 MAN MAN NAG MAN NAG 0.611765 0.979592
41 NAG NAG BMA MAN MAN 0.611765 0.979592
42 NAG MAN BMA NDG MAN NAG GAL 0.608696 1
43 GAL NAG 0.602941 0.918367
44 NAG GAL 0.602941 0.918367
45 NGA GAL 0.602941 0.918367
46 NAG NAG NGT 0.6 0.830508
47 MAN NAG GAL 0.594595 0.918367
48 GAL NAG MAN 0.594595 0.918367
49 DLD 0.589744 0.813559
50 NAG GAL GAL 0.589041 0.918367
51 MAN BMA NAG 0.589041 0.918367
52 GLA GAL NAG 0.589041 0.918367
53 NAG NAG 0.583333 0.886792
54 NAG FUC 0.57971 0.897959
55 NAG AMU NAG AMV 0.578313 0.960784
56 NAG NGO 0.573333 0.87037
57 NAG GAL BGC 0.571429 0.918367
58 NDG GAL FUC 0.565789 0.938776
59 DR2 0.565789 0.938776
60 FUC GAL NAG 0.565789 0.938776
61 FUC GAL NDG 0.565789 0.938776
62 FUL GAL NAG 0.565789 0.938776
63 GLC GAL NAG GAL 0.5625 0.918367
64 6Y2 0.560976 0.765625
65 AO3 0.55814 0.753846
66 NAG MUB 0.556962 0.98
67 NAG NAG BMA 0.556962 0.90566
68 NAG NDG BMA 0.556962 0.90566
69 NAG AMU 0.556962 0.98
70 NGA GLA GAL BGC 0.555556 0.918367
71 NAG MAN GAL BMA NAG MAN NAG GAL 0.554348 1
72 NAG MAN GAL BMA NDG MAN NAG GAL 0.554348 1
73 NAG MAN MAN MAN NAG GAL NAG GAL 0.554348 1
74 MAN BMA NAG NAG MAN NAG GAL GAL 0.554348 1
75 NAG GAL GAL NAG GAL 0.55 0.979592
76 NAG MBG 0.549296 0.92
77 G6S NAG 0.545455 0.714286
78 GAL NAG GAL 0.544304 0.882353
79 NAA NAA AMI 0.539326 0.720588
80 M5G 0.536082 0.979592
81 UMG 0.533333 0.875
82 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.525253 0.979592
83 NGT NAG 0.525 0.813559
84 NAG MAN MAN 0.525 0.918367
85 NAG MAN BMA 0.525 0.918367
86 3QL 0.519481 0.90566
87 FUC GL0 A2G 0.518987 0.938776
88 FUC GAL A2G 0.518987 0.938776
89 A2G GLA FUC 0.518987 0.938776
90 FUC GLA A2G 0.518987 0.938776
91 A2G GAL FUC 0.518987 0.938776
92 NGA GAL FUC 0.518987 0.938776
93 NAG NAG BMA MAN NAG 0.515789 0.924528
94 2F8 0.515625 0.86
95 MAG 0.515625 0.86
96 HS2 0.512821 0.882353
97 MAN MAN NAG 0.5125 0.882353
98 GUM 0.511111 0.875
99 A2G 0.508197 0.816327
100 NDG 0.508197 0.816327
101 HSQ 0.508197 0.816327
102 NGA 0.508197 0.816327
103 NAG 0.508197 0.816327
104 BM3 0.508197 0.816327
105 NAG MAN MMA 0.506329 0.92
106 GAL BGC NAG GAL 0.506173 0.918367
107 GCS GCS NAG 0.506024 0.901961
108 NAG GCU NAG GCD 0.505155 0.907407
109 NAG NAG BMA MAN 0.5 0.90566
110 NAG MAN MAN MAN NAG 0.5 0.979592
111 UNU GAL NAG 0.5 0.96
112 A2G GAL BGC FUC 0.494382 0.938776
113 NAG NM9 0.493827 0.960784
114 NAG BMA MAN MAN MAN MAN 0.488636 0.918367
115 NAG NAG BMA BMA 0.488372 0.907407
116 NG1 0.485294 0.758621
117 GN1 0.485294 0.758621
118 NAG GAL FUC FUC A2G 0.483516 1
119 FUC GAL NAG A2G FUC 0.483516 1
120 AH0 NAG 0.481928 0.907407
121 GAL NGA A2G 0.480519 0.96
122 NAG NAG BMA MAN MAN NAG NAG 0.480392 0.924528
123 ASG 0.478261 0.646154
124 FUC BGC GAL NAG GAL 0.473118 0.938776
125 NAG MAN GAL MAN MAN NAG GAL 0.473118 0.979592
126 FUC GAL NAG A2G 0.472527 0.907407
127 FUC BGC GAL NAG 0.47191 0.938776
128 NDG BDP BDP NPO NDG 0.47 0.765625
129 NA1 NAA AMI 0.46875 0.742424
130 BGC FUC GAL FUC A2G 0.466667 0.959184
131 GLC FUC GAL FUC A2G 0.466667 0.959184
132 NAG BDP NAG BDP NAG BDP NAG 0.466667 0.98
133 NAG GCU NAG GCU NAG GCU 5AX 0.466667 0.98
134 8VZ 0.465753 0.96
135 MMA MAN NAG MAN NAG NAG 0.455556 0.98
136 SN5 SN5 NGT 0.454545 0.733333
137 GYU 0.453333 0.807018
138 3YW 0.452055 0.84
139 BEK GAL NAG 0.451613 0.859649
140 GAL A2G 0.445946 0.918367
141 GAL NGA 0.445946 0.918367
142 A2G GAL 0.445946 0.918367
143 NAG MU2 0.445545 0.890909
144 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.443299 0.918367
145 LEC NGA 0.438202 0.765625
146 NAG AH0 0.438202 0.907407
147 MA8 0.435897 0.814815
148 TNR 0.434211 0.865385
149 GLC GAL NAG GAL FUC A2G 0.431373 1
150 A2G GAL NAG FUC GAL GLC 0.431373 1
151 LAT NAG GAL 0.430233 0.918367
152 BGC GAL NAG GAL 0.430233 0.918367
153 GAL NAG GAL BGC 0.430233 0.918367
154 ASN NAG NAG BMA MAN MAN NAG NAG 0.428571 0.907407
155 GAL NGA GLA BGC GAL 0.426966 0.918367
156 BGA 0.425532 0.824561
157 NAG AMU ALA DGL 0.423077 0.907407
158 GAL NAG FUC 0.421687 0.938776
159 FUC NAG GAL 0.421687 0.938776
160 FUC NDG GAL 0.421687 0.938776
161 GAL NDG FUC 0.421687 0.938776
162 SIA GAL NGA 0.421569 0.942308
163 4U2 0.42 0.960784
164 3PV 0.419355 0.867925
165 GAL NAG FUC FUC 0.418605 0.959184
166 FUC NAG GAL FUC 0.418605 0.959184
167 FUC GAL NDG FUC 0.418605 0.959184
168 FUC GAL NAG FUC 0.418605 0.959184
169 FUC NDG GAL FUC 0.418605 0.959184
170 BCW 0.418605 0.959184
171 GAL NDG FUC FUC 0.418605 0.959184
172 BDZ 0.418605 0.959184
173 4U1 0.417476 0.942308
174 NAG GAL SIA 0.417476 0.924528
175 WZ5 0.416667 0.92
176 NAG GDL PHJ 0.414141 0.803279
177 SIA GAL NAG 0.411765 0.942308
178 NAG SIA GAL 0.411765 0.942308
179 GYT 0.409639 0.830508
180 SNG 0.405797 0.788462
181 NAG NAG BMA MAN MAN MAN MAN 0.40367 0.90566
182 LEC 0.402439 0.71875
183 6ZC 0.402439 0.71875
184 SN5 NGT 0.402299 0.733333
185 GAL BGC SIA NGA 0.401786 0.942308
186 SIA GAL BGC NGA 0.401786 0.942308
187 BGC GAL SIA NGA 0.401786 0.942308
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WK2; Ligand: SN5 SN5; Similar sites found: 20
This union binding pocket(no: 1) in the query (biounit: 2wk2.bio1) has 44 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3UDG TMP 0.04585 0.40786 1.66113
2 5GQX GLC GLC GLC GLC 0.03576 0.41229 1.66667
3 3TTY GLA 0.04081 0.41208 1.66667
4 3B8I OXL 0.03432 0.41542 1.74216
5 5A2B MAL 0.038 0.41378 1.81087
6 4UOZ GLA 0.03773 0.41394 2.40741
7 3O75 F1X 0.04419 0.40015 2.57353
8 3FHQ BMA NGT MAN MAN 0.03587 0.40172 2.59259
9 5XQL C2E 0.01078 0.43872 3.43643
10 1OH2 SUC 0.04274 0.40819 4.60048
11 1A0T SUC 0.04313 0.40811 4.60048
12 2W92 NGT 0.02484 0.42324 5.55556
13 2VRQ XYP XYP AHR 0.0117 0.42587 7.8629
14 5HCF BGC 0.02815 0.43001 8.11808
15 2V73 SIA 0.01898 0.44011 8.90052
16 3BY9 SIN 0.002335 0.49156 10
17 1EOM NAG MAN MAN MAN NAG GAL NAG GAL 0.001718 0.45865 20
18 4P8X NAG NAG NAG NAG NAG NAG 0.0000000001801 0.76811 39.3531
19 1NWU NAG NAG NAG NDG 0.00000000002249 0.78034 40.884
20 2DT3 NAG NAG NAG NAG NAG NAG 0.000000000393 0.75272 42.1053
Pocket No.: 2; Query (leader) PDB : 2WK2; Ligand: SN5 SN5 NGT; Similar sites found: 21
This union binding pocket(no: 2) in the query (biounit: 2wk2.bio1) has 44 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3UDG TMP 0.04585 0.40786 1.66113
2 5GQX GLC GLC GLC GLC 0.03576 0.41229 1.66667
3 3TTY GLA 0.04081 0.41208 1.66667
4 3B8I OXL 0.03432 0.41542 1.74216
5 5A2B MAL 0.038 0.41378 1.81087
6 4UOZ GLA 0.03773 0.41394 2.40741
7 3O75 F1X 0.04419 0.40015 2.57353
8 3FHQ BMA NGT MAN MAN 0.03587 0.40172 2.59259
9 1QW9 KHP 0.03472 0.40552 2.78884
10 5XQL C2E 0.01078 0.43872 3.43643
11 1OH2 SUC 0.04274 0.40819 4.60048
12 1A0T SUC 0.04313 0.40811 4.60048
13 2W92 NGT 0.02484 0.42324 5.55556
14 2VRQ XYP XYP AHR 0.0117 0.42587 7.8629
15 5HCF BGC 0.02815 0.43001 8.11808
16 2V73 SIA 0.01898 0.44011 8.90052
17 3BY9 SIN 0.002335 0.49156 10
18 1EOM NAG MAN MAN MAN NAG GAL NAG GAL 0.001718 0.45865 20
19 4P8X NAG NAG NAG NAG NAG NAG 0.0000000001801 0.76811 39.3531
20 1NWU NAG NAG NAG NDG 0.00000000002249 0.78034 40.884
21 2DT3 NAG NAG NAG NAG NAG NAG 0.000000000393 0.75272 42.1053
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