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Receptor
PDB id Resolution Class Description Source Keywords
4WKF 1.1 Å EC: 3.2.1.14 CRYSTAL STRUCTURE OF HUMAN CHITOTRIOSIDASE-1 CATALYTIC DOMAI COMPLEX WITH CHITOBIOSE (2.5MM) AT 1.10 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;
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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 (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 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 5NRF ic50 = 163 nM 95Q C22 H27 Cl N6 c1ccc(cc1)....
5 4WKF - CBS C16 H28 N2 O11 CC(=O)N[C@....
6 5NR8 ic50 = 175 nM 95N C16 H23 Br N6 CN(CCc1ccc....
7 5NRA ic50 = 123 nM 95K C19 H29 Br N6 CC(C)CN(CC....
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 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 2DT0 - NAG NAG NAG n/a n/a
6 2DT1 - NAG NAG NAG NAG n/a n/a
7 2DT3 Kd = 18 uM NAG NAG NAG NAG NAG NAG n/a n/a
8 1WAW ic50 = 0.013 uM 0AR DPR ASP HIS UN1 n/a n/a
9 1WB0 ic50 = 4.5 uM VR0 MEA IAS IAS DAL n/a n/a
10 4WKH - CBS C16 H28 N2 O11 CC(=O)N[C@....
11 1HKK ic50 = 40 nM NAA NAA AMI n/a n/a
12 4WK9 - CBS C16 H28 N2 O11 CC(=O)N[C@....
13 5NRF ic50 = 163 nM 95Q C22 H27 Cl N6 c1ccc(cc1)....
14 4WKF - CBS C16 H28 N2 O11 CC(=O)N[C@....
15 5NR8 ic50 = 175 nM 95N C16 H23 Br N6 CN(CCc1ccc....
16 5NRA ic50 = 123 nM 95K C19 H29 Br N6 CC(C)CN(CC....
17 2YBT ic50 = 20 uM DW0 C17 H20 N8 O4 Cn1cnc2c1C....
18 3RM4 ic50 = 0.21 uM 3RM C14 H19 Br N6 O c1cc(ccc1O....
19 3RM9 ic50 = 13 uM 613 C11 H15 Cl N4 [H]/N=C(N)....
20 2YBU Ki = 0.42 uM CX9 C16 H18 N8 O4 Cn1cnc2c1C....
21 3RME ic50 = 22 uM RME C13 H20 N4 O CCNC(=O)c1....
22 3FY1 - NA1 NAA AMI n/a n/a
23 4P8V Kd = 204 uM NAG NAG n/a n/a
24 4AY1 - NAG NAG NAG NAG n/a n/a
25 4P8X Kd = 0.04 uM NAG NAG NAG NAG NAG NAG n/a n/a
50% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 families.
1 5Y2B - NAG NAG NAG NAG NAG NAG NAG n/a n/a
2 1NWT - NAG NAG NAG NAG NDG NAG n/a n/a
3 1NWU - NAG NAG NAG NDG n/a n/a
4 1HJW - NAG NAG NAG NAG NAG n/a n/a
5 3WQV Kd = 6.2 uM GCS GCS GCS GCS GCS n/a n/a
6 3WQW - GCS GCS GCS GCS GCS n/a n/a
7 1ZB5 - TRP PRO TRP n/a n/a
8 2DSU - NDG NAG NAG n/a n/a
9 1ZBC - TRP PRO TRP n/a n/a
10 2DT0 - NAG NAG NAG n/a n/a
11 2DT1 - NAG NAG NAG NAG n/a n/a
12 2DT3 Kd = 18 uM NAG NAG NAG NAG NAG NAG n/a n/a
13 1WAW ic50 = 0.013 uM 0AR DPR ASP HIS UN1 n/a n/a
14 1WB0 ic50 = 4.5 uM VR0 MEA IAS IAS DAL n/a n/a
15 5Y2C - NAG NAG NAG NAG NAG n/a n/a
16 4WKH - CBS C16 H28 N2 O11 CC(=O)N[C@....
17 1HKK ic50 = 40 nM NAA NAA AMI n/a n/a
18 4WK9 - CBS C16 H28 N2 O11 CC(=O)N[C@....
19 5NRF ic50 = 163 nM 95Q C22 H27 Cl N6 c1ccc(cc1)....
20 4WKF - CBS C16 H28 N2 O11 CC(=O)N[C@....
21 5NR8 ic50 = 175 nM 95N C16 H23 Br N6 CN(CCc1ccc....
22 5NRA ic50 = 123 nM 95K C19 H29 Br N6 CC(C)CN(CC....
23 3RM8 ic50 = 0.7 uM RM8 C19 H22 N4 Cc1c(c2ccc....
24 2YBT ic50 = 20 uM DW0 C17 H20 N8 O4 Cn1cnc2c1C....
25 3RM4 ic50 = 0.21 uM 3RM C14 H19 Br N6 O c1cc(ccc1O....
26 3RM9 ic50 = 13 uM 613 C11 H15 Cl N4 [H]/N=C(N)....
27 2YBU Ki = 0.42 uM CX9 C16 H18 N8 O4 Cn1cnc2c1C....
28 3RME ic50 = 22 uM RME C13 H20 N4 O CCNC(=O)c1....
29 3FY1 - NA1 NAA AMI n/a n/a
30 4P8V Kd = 204 uM NAG NAG n/a n/a
31 4AY1 - NAG NAG NAG NAG n/a n/a
32 4P8X Kd = 0.04 uM NAG NAG NAG NAG NAG NAG n/a n/a
33 4R5E Kd = 0.00000145 M AO3 C25 H42 N4 O14 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CBS; Similar ligands found: 200
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG GDL 1 1
2 NDG NAG 1 1
3 CBS 1 1
4 CBS CBS 1 1
5 NAG NAG NAG NAG NAG NAG 0.929825 0.979592
6 NAG NAG NDG NAG 0.929825 0.979592
7 NAG NAG NAG NDG 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 NDG 0.929825 0.979592
11 NDG NAG NAG NDG 0.929825 0.979592
12 NDG NAG NAG NAG 0.929825 0.979592
13 NDG NAG NAG 0.929825 0.979592
14 CTO 0.929825 0.979592
15 NAG NAG NAG NAG NAG 0.929825 0.979592
16 NAG GAL NAG 0.8 1
17 SN5 SN5 0.725806 0.826923
18 NDG GAL 0.716667 0.9375
19 GAL NDG 0.716667 0.9375
20 NLC 0.716667 0.9375
21 TCG 0.685714 0.827586
22 A2G GAL NAG FUC 0.675325 0.979592
23 FUC GAL NAG A2G 0.675325 0.979592
24 NGA GAL BGC 0.661765 0.9375
25 NAG A2G 0.65625 1
26 NAG NGA 0.65625 1
27 A2G MBG 0.646154 0.938776
28 MBG A2G 0.646154 0.938776
29 GAL NAG GAL NAG GAL NAG 0.643836 0.979592
30 NAG GAL GAL NAG 0.643836 1
31 NAG GAL 0.640625 0.9375
32 GAL NAG 0.640625 0.9375
33 NAG NAG NAG NAG 0.625 0.90566
34 NAG NAG NAG 0.625 0.90566
35 GLA GAL NAG 0.623188 0.9375
36 MAN BMA NAG 0.623188 0.9375
37 NAG NAG 0.617647 0.903846
38 NAG NDG 0.617647 0.903846
39 NAG FUC 0.615385 0.916667
40 NAG BMA NAG MAN MAN NAG NAG 0.609195 0.979592
41 NAG GAL BGC 0.60274 0.9375
42 FUC GAL NDG 0.597222 0.958333
43 NAG GAL FUC 0.597222 0.958333
44 DR2 0.597222 0.958333
45 FUC GAL NAG 0.597222 0.958333
46 FUL GAL NAG 0.597222 0.958333
47 NDG GAL FUC 0.597222 0.958333
48 GAL NAG FUC 0.597222 0.958333
49 NGA GAL 0.588235 0.88
50 NAG MUB 0.586667 0.96
51 NAG AMU 0.586667 0.96
52 NAG MAN BMA 0.583333 0.9375
53 NAG MBG 0.58209 0.938776
54 DLD 0.578947 0.827586
55 GAL NGA A2G 0.577465 1
56 NAG NAG BMA MAN MAN NAG GAL NAG 0.576087 0.979592
57 G6S NAG 0.575342 0.71875
58 NOJ NAG NAG 0.571429 0.872727
59 NOJ NAG NAG NAG 0.571429 0.857143
60 Z4S NAG NAG 0.571429 0.90566
61 NAG MAN BMA NDG MAN NAG GAL 0.565217 0.979592
62 NAG NAG BMA MAN MAN 0.564706 1
63 NGA GLA GAL BGC 0.564103 0.9375
64 M5G 0.55914 1
65 NAG MAN MAN 0.552632 0.9375
66 NGT NAG 0.552632 0.79661
67 MAG 0.55 0.877551
68 NAG NAG NGT 0.55 0.813559
69 6Y2 0.55 0.75
70 2F8 0.55 0.877551
71 3QL 0.547945 0.923077
72 NGA GAL FUC 0.546667 0.958333
73 FUC GLA A2G 0.546667 0.958333
74 A2G GLA FUC 0.546667 0.958333
75 FUC GAL A2G 0.546667 0.958333
76 A2G GAL FUC 0.546667 0.958333
77 HSQ 0.54386 0.833333
78 NAG 0.54386 0.833333
79 A2G 0.54386 0.833333
80 NGA 0.54386 0.833333
81 NDG 0.54386 0.833333
82 BM3 0.54386 0.833333
83 NAG MAN 0.542857 0.938776
84 HS2 0.540541 0.862745
85 GAL NAG MAN 0.540541 0.9375
86 MAN MAN NAG 0.539474 0.9
87 NAG MAN MMA 0.533333 0.938776
88 KPM 0.53012 0.903846
89 NAG AMU NAG AMV 0.53012 0.941176
90 UNU GAL NAG 0.525 0.94
91 NAG MAN MAN MAN NAG 0.52439 1
92 NAG NM9 0.519481 0.941176
93 A2G GAL BGC FUC 0.517647 0.958333
94 NG1 0.515625 0.741379
95 GN1 0.515625 0.741379
96 GAL BGC NAG GAL 0.512821 0.9375
97 LAT NAG GAL 0.5125 0.9375
98 GLC GAL NAG GAL 0.5125 0.9375
99 BMA Z4Y NAG 0.512195 0.918367
100 NAA NAA AMI 0.511628 0.738462
101 AO3 0.511628 0.738462
102 NAG MAN MAN MAN NAG GAL NAG GAL 0.51087 0.979592
103 MAN BMA NAG NAG MAN NAG GAL GAL 0.51087 0.979592
104 ASG 0.507692 0.65625
105 AH0 NAG 0.506329 0.888889
106 NAG NAG BMA 0.506329 0.923077
107 NAG NDG BMA 0.506329 0.923077
108 GCS GCS NAG 0.506173 0.901961
109 NAG GAL FUC FUC A2G 0.505747 0.979592
110 FUC GAL NAG A2G FUC 0.505747 0.979592
111 NAG GAL GAL NAG GAL 0.5 1
112 GUM 0.5 0.857143
113 NAG BMA MAN MAN MAN MAN 0.494253 0.9375
114 FUC BGC GAL NAG 0.494118 0.958333
115 GAL NAG GAL 0.493671 0.9
116 8VZ 0.492754 0.979592
117 UMG 0.488889 0.857143
118 BGC FUC GAL FUC A2G 0.488372 0.938776
119 NAG BDP NAG BDP NAG BDP NAG 0.488372 0.96
120 GLC FUC GAL FUC A2G 0.488372 0.938776
121 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.484848 1
122 NAG MAN BMA MAN NAG GAL 0.483871 1
123 GYU 0.478873 0.821429
124 3YW 0.478261 0.857143
125 MMA MAN NAG MAN NAG NAG 0.476744 0.96
126 NAG NAG BMA MAN NAG 0.473684 0.90566
127 BEK GAL NAG 0.47191 0.842105
128 GAL NGA 0.471429 0.9375
129 A2G GAL 0.471429 0.9375
130 GAL A2G 0.471429 0.9375
131 NAG A2G GAL 0.469136 1
132 NAG GCU NAG GCD 0.463918 0.888889
133 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.462366 0.9375
134 MA8 0.459459 0.830189
135 GAL NAG GAL BGC 0.458824 0.9
136 NAG AH0 0.458824 0.888889
137 LEC NGA 0.458824 0.75
138 TNR 0.458333 0.882353
139 NAG NAG BMA MAN 0.454545 0.923077
140 NAG AMU ALA DGL 0.453608 0.888889
141 JXD 0.453608 0.705882
142 GAL NAG GAL GLC 0.451219 0.9375
143 BGC GAL NAG GAL 0.451219 0.9375
144 A2G GAL NAG FUC GAL GLC 0.44898 0.979592
145 GLC GAL NAG GAL FUC A2G 0.44898 0.979592
146 NAG MU2 0.44898 0.872727
147 BGA 0.444444 0.807018
148 FHY 0.443182 0.90566
149 GAL NDG FUC 0.443038 0.958333
150 FUC NDG GAL 0.443038 0.958333
151 NAG NAG BMA BMA 0.44186 0.888889
152 NAG NAG BMA MAN MAN NAG NAG 0.441176 0.90566
153 GAL NAG FUC FUC 0.439024 0.938776
154 FUC GAL NDG FUC 0.439024 0.938776
155 BCW 0.439024 0.938776
156 FUC NAG GAL FUC 0.439024 0.938776
157 BDZ 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 3PV 0.438202 0.884615
162 WZ5 0.434783 0.938776
163 NAG GDL PHJ 0.431579 0.786885
164 SNG 0.430769 0.803922
165 GYT 0.43038 0.813559
166 GAL NGA GLA BGC GAL 0.430233 0.9375
167 FUC BGC GAL NAG GAL 0.430108 0.958333
168 NDG BDP BDP NPO NDG 0.43 0.75
169 NA1 NAA AMI 0.427083 0.727273
170 SN5 SN5 NGT 0.425287 0.716667
171 SIA GAL NGA 0.424242 0.923077
172 6ZC 0.423077 0.703125
173 LEC 0.423077 0.703125
174 4U2 0.42268 0.941176
175 SN5 NGT 0.421687 0.716667
176 4U1 0.42 0.923077
177 NAG GAL SIA 0.42 0.90566
178 FUC C4W NAG BMA MAN NAG 0.415094 0.923077
179 FUC C4W NAG BMA 0.414894 0.923077
180 DR3 0.414634 0.958333
181 NAG SIA GAL 0.414141 0.923077
182 NAG GAL NGC 0.413462 0.886792
183 NAG BMA 0.413333 0.846154
184 4QY 0.411765 0.724138
185 16G 0.411765 0.724138
186 BMX 0.411765 0.724138
187 YX1 0.411765 0.646154
188 GAL MGC 0.410959 0.938776
189 ACE SER SER VAL GLY A2G 0.409091 0.851852
190 ACA SER SER VAL GLY A2G 0.409091 0.836364
191 HD4 0.407407 0.733333
192 STZ 0.405797 0.671875
193 GLC NAG GAL GAL FUC 0.404255 0.958333
194 FUC GAL NAG GAL BGC 0.404255 0.958333
195 GAL GLC NAG GAL FUC 0.404255 0.958333
196 BGC GAL SIA NGA 0.40367 0.923077
197 SIA GAL BGC NGA 0.40367 0.923077
198 GAL BGC SIA NGA 0.40367 0.923077
199 57S 0.402439 0.733333
200 ALA NAG AH0 DAL 0.402062 0.872727
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 with APoc: 42
This union binding pocket(no: 1) in the query (biounit: 1hkk.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 2W92 NGT 1.64835
2 5HCF BGC 1.84502
3 4I9B 1KA 1.93424
4 3KV5 OGA 2.04918
5 3KYG 5GP 5GP 2.20264
6 3PTG 932 2.20386
7 5OKG BG6 2.47253
8 3ITA AIC 2.84091
9 5T9C G3P 2.98507
10 4UOZ GLA 3.02198
11 4UCF GLA 3.02198
12 4ZZE GLC GLC GLC 3.02198
13 5FYR INS 3.3557
14 1S9A BEZ 3.50195
15 3BGD PM6 3.84615
16 1ZZ7 S0H 4.0404
17 3SCH TB6 4.0404
18 3TTY GLA 4.94506
19 6FA4 D1W 5.20231
20 3FHQ BMA NGT MAN MAN 5.49451
21 3WG3 A2G GAL NAG FUC 5.61798
22 4D52 GIV 5.71429
23 4UDK BMA 5.76369
24 5YJS SAL 5.76923
25 4RW3 IPD 5.96026
26 5HUA FK5 6.08696
27 4LO2 GAL BGC 6.12245
28 2YKL NLD 6.13208
29 4OUJ LBT 6.18893
30 4CCK OGA 6.31868
31 5H9P TD2 6.32911
32 5F6U 5VK 6.36943
33 1NVM OXL 7.05128
34 2G30 ALA ALA PHE 8.51648
35 5M90 JIF 8.51648
36 1EOM NAG MAN MAN MAN NAG GAL NAG GAL 10
37 3KV4 OGA 10.4396
38 1LNX URI 12.3457
39 43CA NPO 14.5299
40 3KO0 TFP 16.8317
41 4NS0 PIO 30.8271
42 6F8N NAG NAG 45.3297
Pocket No.: 2; Query (leader) PDB : 1HKK; Ligand: NAA NAA AMI; Similar sites found with APoc: 13
This union binding pocket(no: 2) in the query (biounit: 1hkk.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 1A99 PUT 1.74419
2 2VRQ XYP XYP AHR 1.92308
3 1URX AAL GAL AAL GLA 2.12766
4 2ZL4 ALA ALA ALA ALA 2.55102
5 3UDG TMP 2.65781
6 1NX9 AIC 3.57143
7 1JAY F42 3.77358
8 6AZQ C5J 3.81679
9 3PUR 2HG 4.92424
10 5MLJ 9ST 5.35714
11 4YVN EBS 6.04396
12 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 10.5263
13 1QKQ MAN 20.4225
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