Receptor
PDB id Resolution Class Description Source Keywords
4WKH 1.05 Å EC: 3.2.1.14 CRYSTAL STRUCTURE OF HUMAN CHITOTRIOSIDASE-1 CATALYTIC DOMAI COMPLEX WITH CHITOBIOSE (1MM) AT 1.05 A RESOLUTION HOMO SAPIENS CHIT1 GH18 CHITINASE PROTONATION STATES HYDROLYSIS CATALMECHANISM HYDROLASE
Ref.: NEW INSIGHTS INTO THE ENZYMATIC MECHANISM OF HUMAN CHITOTRIOSIDASE (CHIT1) CATALYTIC DOMAIN BY ATOMIC RESOLUTION X-RAY DIFFRACTION AND HYBRID QM/MM. ACTA CRYSTALLOGR.,SECT.D V. 71 1455 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CBS A:901;
Valid;
none;
submit data
424.4 C16 H28 N2 O11 CC(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1HKK 1.85 Å EC: 3.2.1.14 HIGH RESOULTION CRYSTAL STRUCTURE OF HUMAN CHITINASE IN COMPLEX WITH ALLOSAMIDIN HOMO SAPIENS HUMAN CHITINASE HYDROLASE CHITIN DEGRADATION ALLOSAMIDIN
Ref.: CRYSTAL STRUCTURES OF ALLOSAMIDIN DERIVATIVES IN COMPLEX WITH HUMAN MACROPHAGE CHITINASE. J.BIOL.CHEM. V. 278 20110 2003
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4WKH - CBS C16 H28 N2 O11 CC(=O)N[C@....
2 1HKK ic50 = 40 nM NAA NAA AMI n/a n/a
3 4WK9 - CBS C16 H28 N2 O11 CC(=O)N[C@....
4 4WKF - CBS C16 H28 N2 O11 CC(=O)N[C@....
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 176 families.
1 1NWT - NAG NAG NAG NAG NDG NAG n/a n/a
2 1NWU - NAG NAG NAG NDG n/a n/a
3 1HJW - NAG NAG NAG NAG NAG n/a n/a
4 1ZBC - TRP PRO TRP n/a n/a
5 2DT3 Kd = 18 uM NAG NAG NAG NAG NAG NAG n/a n/a
6 1WAW ic50 = 0.013 uM 0AR DPR ASP HIS UN1 n/a n/a
7 1WB0 ic50 = 4.5 uM VR0 MEA IAS IAS DAL n/a n/a
8 4WKH - CBS C16 H28 N2 O11 CC(=O)N[C@....
9 1HKK ic50 = 40 nM NAA NAA AMI n/a n/a
10 4WK9 - CBS C16 H28 N2 O11 CC(=O)N[C@....
11 4WKF - CBS C16 H28 N2 O11 CC(=O)N[C@....
12 2YBT ic50 = 20 uM DW0 C17 H20 N8 O4 Cn1cnc2c1C....
13 3RM4 ic50 = 0.21 uM 3RM C14 H19 Br N6 O c1cc(ccc1O....
14 3RM9 ic50 = 13 uM 613 C11 H15 Cl N4 [H]/N=C(N)....
15 3RME ic50 = 22 uM RME C13 H20 N4 O CCNC(=O)c1....
16 3FY1 - NA1 NAA AMI n/a n/a
17 4P8V Kd = 204 uM NAG NAG n/a n/a
18 4AY1 - NAG NAG NAG NAG n/a n/a
19 4P8X Kd = 0.04 uM NAG NAG NAG NAG NAG NAG n/a n/a
50% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 143 families.
1 1NWT - NAG NAG NAG NAG NDG NAG n/a n/a
2 1NWU - NAG NAG NAG NDG n/a n/a
3 1HJW - NAG NAG NAG NAG NAG n/a n/a
4 3WQV Kd = 6.2 uM GCS GCS GCS GCS GCS n/a n/a
5 3WQW - GCS GCS GCS GCS GCS n/a n/a
6 1ZB5 - TRP PRO TRP n/a n/a
7 2DSU - NDG NAG NAG n/a n/a
8 1ZBC - TRP PRO TRP n/a n/a
9 2DT0 - NAG NAG NAG n/a n/a
10 2DT1 - NAG NAG NAG NAG n/a n/a
11 2DT3 Kd = 18 uM NAG NAG NAG NAG NAG NAG n/a n/a
12 1WAW ic50 = 0.013 uM 0AR DPR ASP HIS UN1 n/a n/a
13 1WB0 ic50 = 4.5 uM VR0 MEA IAS IAS DAL n/a n/a
14 4WKH - CBS C16 H28 N2 O11 CC(=O)N[C@....
15 1HKK ic50 = 40 nM NAA NAA AMI n/a n/a
16 4WK9 - CBS C16 H28 N2 O11 CC(=O)N[C@....
17 4WKF - CBS C16 H28 N2 O11 CC(=O)N[C@....
18 3RM8 ic50 = 0.7 uM RM8 C19 H22 N4 Cc1c(c2ccc....
19 2YBT ic50 = 20 uM DW0 C17 H20 N8 O4 Cn1cnc2c1C....
20 3RM4 ic50 = 0.21 uM 3RM C14 H19 Br N6 O c1cc(ccc1O....
21 3RM9 ic50 = 13 uM 613 C11 H15 Cl N4 [H]/N=C(N)....
22 2YBU Ki = 0.42 uM CX9 C16 H18 N8 O4 Cn1cnc2c1C....
23 3RME ic50 = 22 uM RME C13 H20 N4 O CCNC(=O)c1....
24 3FY1 - NA1 NAA AMI n/a n/a
25 4P8V Kd = 204 uM NAG NAG n/a n/a
26 4AY1 - NAG NAG NAG NAG n/a n/a
27 4P8X Kd = 0.04 uM NAG NAG NAG NAG NAG NAG n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CBS; Similar ligands found: 198
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG NDG 1 1
2 NAG GDL 1 1
3 CBS CBS 1 1
4 CBS 1 1
5 NAG NAG NAG NAG NAG 0.929825 0.979592
6 NAG NAG NAG 0.929825 0.979592
7 NDG NAG NAG NAG 0.929825 0.979592
8 NAG NAG NAG NAG NDG 0.929825 0.979592
9 NAG NAG NAG NAG NAG NAG NAG NAG 0.929825 0.979592
10 NAG NAG NAG NAG 0.929825 0.979592
11 NDG NAG NAG NDG NAG 0.929825 0.979592
12 NAG NAG NAG NDG 0.929825 0.979592
13 CTO 0.929825 0.979592
14 NDG NAG NAG 0.929825 0.979592
15 NAG NAG NAG NAG NDG NAG 0.929825 0.979592
16 NAG NAG NAG NAG NAG NAG 0.929825 0.979592
17 NDG NAG NAG NDG 0.929825 0.979592
18 NAG NAG NDG 0.929825 0.979592
19 NAG GAL NAG 0.8 1
20 NAG NAG NAG NAG NAG NAG NAG 0.736111 0.888889
21 SN5 SN5 0.725806 0.826923
22 NDG GAL 0.716667 0.9375
23 GAL NDG 0.716667 0.9375
24 NLC 0.716667 0.9375
25 NDG NAG 0.6875 0.979592
26 CTO TMX 0.685714 0.827586
27 TCG 0.685714 0.827586
28 A2G GAL NAG FUC 0.675325 0.979592
29 NGA GAL BGC 0.661765 0.9375
30 NAG NGA 0.65625 1
31 NAG A2G 0.65625 1
32 MAN NAG 0.650794 0.9375
33 A2G MBG 0.646154 0.938776
34 MBG A2G 0.646154 0.938776
35 GAL NAG GAL NAG GAL NAG 0.643836 0.979592
36 NAG GAL GAL NAG 0.643836 1
37 NGA GAL 0.640625 0.9375
38 NAG GAL 0.640625 0.9375
39 GAL NAG 0.640625 0.9375
40 GLA GAL NAG 0.623188 0.9375
41 MAN BMA NAG 0.623188 0.9375
42 NAG GAL GAL 0.623188 0.9375
43 NAG NAG 0.617647 0.903846
44 NAG FUC 0.615385 0.916667
45 NAG BMA NAG MAN MAN NAG NAG 0.609195 0.979592
46 NAG NGO 0.605634 0.886792
47 NAG GAL BGC 0.60274 0.9375
48 FUC GAL NDG 0.597222 0.958333
49 DR2 0.597222 0.958333
50 NDG GAL FUC 0.597222 0.958333
51 FUC GAL NAG 0.597222 0.958333
52 FUL GAL NAG 0.597222 0.958333
53 NAG MUB 0.586667 0.96
54 NAG AMU 0.586667 0.96
55 NAG MBG 0.58209 0.938776
56 DLD 0.578947 0.827586
57 G6S NAG 0.575342 0.725806
58 NOJ NAG NAG 0.571429 0.888889
59 NOJ NAG NAG NAG 0.571429 0.872727
60 NAG MAN BMA NDG MAN NAG GAL 0.565217 0.979592
61 NAG NAG BMA MAN MAN 0.564706 1
62 MAN MAN NAG MAN NAG 0.564706 1
63 NGA GLA GAL BGC 0.564103 0.9375
64 M5G 0.55914 1
65 NGT NAG 0.552632 0.79661
66 NAG MAN BMA 0.552632 0.9375
67 NAG MAN MAN 0.552632 0.9375
68 6Y2 0.55 0.75
69 NAG NAG NGT 0.55 0.813559
70 2F8 0.55 0.877551
71 MAG 0.55 0.877551
72 3QL 0.547945 0.923077
73 FUC GL0 A2G 0.546667 0.958333
74 FUC GLA A2G 0.546667 0.958333
75 FUC GAL A2G 0.546667 0.958333
76 A2G GAL FUC 0.546667 0.958333
77 NGA GAL FUC 0.546667 0.958333
78 A2G GLA FUC 0.546667 0.958333
79 BM3 0.54386 0.833333
80 NAG 0.54386 0.833333
81 NGA 0.54386 0.833333
82 HSQ 0.54386 0.833333
83 NDG 0.54386 0.833333
84 A2G 0.54386 0.833333
85 GAL NAG MAN 0.540541 0.9375
86 MAN NAG GAL 0.540541 0.9375
87 HS2 0.540541 0.862745
88 MAN MAN NAG 0.539474 0.9
89 NAG MAN MMA 0.533333 0.938776
90 NAG AMU NAG AMV 0.53012 0.941176
91 UNU GAL NAG 0.525 0.94
92 NAG MAN MAN MAN NAG 0.52439 1
93 NAG NM9 0.519481 0.941176
94 A2G GAL BGC FUC 0.517647 0.958333
95 GN1 0.515625 0.741379
96 NG1 0.515625 0.741379
97 GAL BGC NAG GAL 0.512821 0.9375
98 GLC GAL NAG GAL 0.5125 0.9375
99 GCS GCS NAG 0.5125 0.92
100 NAG BMA MAN MAN MAN MAN 0.511905 0.9375
101 AO3 0.511628 0.738462
102 NAG MAN MAN MAN NAG GAL NAG GAL 0.51087 0.979592
103 NAG MAN GAL BMA NAG MAN NAG GAL 0.51087 0.979592
104 MAN BMA NAG NAG MAN NAG GAL GAL 0.51087 0.979592
105 NAG MAN GAL BMA NDG MAN NAG GAL 0.51087 0.979592
106 ASG 0.507692 0.65625
107 GAL NGA A2G 0.506849 0.979592
108 NAG NDG BMA 0.506329 0.923077
109 NAG NAG BMA 0.506329 0.923077
110 AH0 NAG 0.506329 0.888889
111 FUC GAL NAG A2G FUC 0.505747 0.979592
112 NAG GAL FUC FUC A2G 0.505747 0.979592
113 NAG GAL GAL NAG GAL 0.5 1
114 GUM 0.5 0.857143
115 NAA NAA AMI 0.494382 0.705882
116 FUC GAL NAG A2G 0.494253 0.888889
117 FUC BGC GAL NAG 0.494118 0.958333
118 GAL NAG GAL 0.493671 0.9
119 8VZ 0.492754 0.979592
120 UMG 0.488889 0.857143
121 BGC FUC GAL FUC A2G 0.488372 0.938776
122 NAG BDP NAG BDP NAG BDP NAG 0.488372 0.96
123 NAG GCU NAG GCU NAG GCU 5AX 0.488372 0.96
124 GLC FUC GAL FUC A2G 0.488372 0.938776
125 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.484848 1
126 GYU 0.478873 0.821429
127 3YW 0.478261 0.857143
128 MMA MAN NAG MAN NAG NAG 0.476744 0.96
129 NAG NAG BMA MAN NAG 0.473684 0.90566
130 BEK GAL NAG 0.47191 0.842105
131 GAL NGA 0.471429 0.9375
132 A2G GAL 0.471429 0.9375
133 GAL A2G 0.471429 0.9375
134 NAG GCU NAG GCD 0.463918 0.888889
135 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.462366 0.9375
136 MA8 0.459459 0.830189
137 LEC NGA 0.458824 0.75
138 NAG AH0 0.458824 0.888889
139 TNR 0.458333 0.882353
140 NAG NAG BMA MAN 0.454545 0.923077
141 GAL NAG GAL BGC 0.451219 0.9375
142 BGC GAL NAG GAL 0.451219 0.9375
143 LAT NAG GAL 0.451219 0.9375
144 GLC GAL NAG GAL FUC A2G 0.44898 0.979592
145 A2G GAL NAG FUC GAL GLC 0.44898 0.979592
146 NAG MU2 0.44898 0.872727
147 BGA 0.444444 0.807018
148 GAL NDG FUC 0.443038 0.958333
149 FUC NAG GAL 0.443038 0.958333
150 FUC NDG GAL 0.443038 0.958333
151 GAL NAG FUC 0.443038 0.958333
152 NAG NAG BMA BMA 0.44186 0.888889
153 NAG NAG BMA MAN MAN NAG NAG 0.441176 0.90566
154 NAG AMU ALA DGL 0.44 0.888889
155 FUC GAL NDG FUC 0.439024 0.938776
156 BDZ 0.439024 0.938776
157 BCW 0.439024 0.938776
158 FUC GAL NAG FUC 0.439024 0.938776
159 FUC NDG GAL FUC 0.439024 0.938776
160 GAL NDG FUC FUC 0.439024 0.938776
161 FUC NAG GAL FUC 0.439024 0.938776
162 GAL NAG FUC FUC 0.439024 0.938776
163 3PV 0.438202 0.884615
164 WZ5 0.434783 0.938776
165 NAG GDL PHJ 0.431579 0.786885
166 SNG 0.430769 0.803922
167 GYT 0.43038 0.813559
168 GAL NGA GLA BGC GAL 0.430233 0.9375
169 NAG MAN GAL MAN MAN NAG GAL 0.430108 1
170 FUC BGC GAL NAG GAL 0.430108 0.958333
171 NDG BDP BDP NPO NDG 0.43 0.75
172 NA1 NAA AMI 0.427083 0.727273
173 SN5 SN5 NGT 0.425287 0.716667
174 SIA GAL NGA 0.424242 0.923077
175 LEC 0.423077 0.703125
176 6ZC 0.423077 0.703125
177 4U2 0.42268 0.941176
178 SN5 NGT 0.421687 0.716667
179 NAG GAL SIA 0.42 0.90566
180 4U1 0.42 0.923077
181 DR3 0.414634 0.958333
182 NAG GAL FUC 0.414634 0.958333
183 SIA GAL NAG 0.414141 0.923077
184 NAG SIA GAL 0.414141 0.923077
185 NAG GAL NGC 0.413462 0.886792
186 NAG BMA 0.413333 0.846154
187 YX1 0.411765 0.646154
188 4QY 0.411765 0.724138
189 16G 0.411765 0.724138
190 BMX 0.411765 0.724138
191 GAL MGC 0.410959 0.938776
192 STZ 0.405797 0.671875
193 FUC GAL NAG GAL BGC 0.404255 0.958333
194 GAL BGC SIA NGA 0.40367 0.923077
195 BGC GAL SIA NGA 0.40367 0.923077
196 SIA GAL BGC NGA 0.40367 0.923077
197 57S 0.402439 0.733333
198 FUC NAG 0.4 0.9375
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1HKK; Ligand: NAA NAA AMI; 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: 1hkk.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1HKK; Ligand: NAA NAA AMI; Similar sites found: 1
This union binding pocket(no: 2) in the query (biounit: 1hkk.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1EWF PC1 0.01034 0.40112 9.64912
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