Receptor
PDB id Resolution Class Description Source Keywords
5Z7M 2 Å EC: 3.2.1.14 SMCHIA SLIDING-INTERMEDIATE WITH CHITOHEXAOSE SERRATIA MARCESCENS CHITINASE COMPLEX INTERMEDIATE HYDROLASE
Ref.: PROCESSIVE CHITINASE IS BROWNIAN MONORAIL OPERATED CATALYSIS AFTER PEELING RAIL FROM CRYSTALLINE CHITI NAT COMMUN V. 9 3814 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:620;
A:619;
A:611;
A:617;
A:621;
A:618;
A:615;
A:616;
A:614;
A:608;
A:613;
A:610;
A:622;
A:612;
A:609;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NDG NAG NAG NAG NAG NAG B:1;
Valid;
none;
submit data
n/a n/a
NAG NAG NAG NAG NAG NAG C:1;
Valid;
none;
submit data
1237.18 n/a O=C(N...
View in 3D viewer
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 HYDCHITIN 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 (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 2WM0 Ki = 0.25 uM NAG NGT NAG n/a n/a
2 5Z7O - NAG NAG NAG NAG n/a n/a
3 1NH6 - NAG NAG NAG NAG NAG NAG n/a n/a
4 2WLZ - NGT NAG n/a n/a
5 2WLY Ki = 30 uM SN5 NGT n/a n/a
6 5Z7P - NAG NAG NAG n/a n/a
7 1K9T - NAG NAG NAG NAG n/a n/a
8 1EIB - NAG NAG NAG NAG NAG NAG NAG NAG n/a n/a
9 5Z7N - NDG NAG NAG NAG NAG n/a n/a
10 1FFR - NAG NAG NAG NAG NAG NAG NAG n/a n/a
11 1X6N - AO3 C25 H42 N4 O14 CC(=O)N[C@....
12 5Z7M - NDG NAG NAG NAG NAG NAG n/a n/a
13 1EHN - NAG NAG NAG NAG NAG NAG NAG NAG n/a n/a
14 1FFQ - NAA AMI NAA n/a n/a
15 2WK2 Ki = 0.15 uM SN5 NGT SN5 n/a n/a
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 2WM0 Ki = 0.25 uM NAG NGT NAG n/a n/a
2 5Z7O - NAG NAG NAG NAG n/a n/a
3 1NH6 - NAG NAG NAG NAG NAG NAG n/a n/a
4 2WLZ - NGT NAG n/a n/a
5 2WLY Ki = 30 uM SN5 NGT n/a n/a
6 5Z7P - NAG NAG NAG n/a n/a
7 1K9T - NAG NAG NAG NAG n/a n/a
8 1EIB - NAG NAG NAG NAG NAG NAG NAG NAG n/a n/a
9 5Z7N - NDG NAG NAG NAG NAG n/a n/a
10 1FFR - NAG NAG NAG NAG NAG NAG NAG n/a n/a
11 1X6N - AO3 C25 H42 N4 O14 CC(=O)N[C@....
12 5Z7M - NDG NAG NAG NAG NAG NAG n/a n/a
13 1EHN - NAG NAG NAG NAG NAG NAG NAG NAG n/a n/a
14 1FFQ - NAA AMI NAA n/a n/a
15 2WK2 Ki = 0.15 uM SN5 NGT SN5 n/a n/a
16 6JMN Kd = 0.085 uM BV0 C24 H25 N6 O3 CC1=CC=CN2....
50% Homology Family (18)
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 NGT NAG n/a n/a
2 5Z7O - NAG NAG NAG NAG n/a n/a
3 1NH6 - NAG NAG NAG NAG NAG NAG n/a n/a
4 2WLZ - NGT NAG n/a n/a
5 2WLY Ki = 30 uM SN5 NGT n/a n/a
6 5Z7P - NAG NAG NAG n/a n/a
7 1K9T - NAG NAG NAG NAG n/a n/a
8 1EIB - NAG NAG NAG NAG NAG NAG NAG NAG n/a n/a
9 5Z7N - NDG NAG NAG NAG NAG n/a n/a
10 1FFR - NAG NAG NAG NAG NAG NAG NAG n/a n/a
11 1X6N - AO3 C25 H42 N4 O14 CC(=O)N[C@....
12 5Z7M - NDG NAG NAG NAG NAG NAG n/a n/a
13 1EHN - NAG NAG NAG NAG NAG NAG NAG NAG n/a n/a
14 1FFQ - NAA AMI NAA n/a n/a
15 2WK2 Ki = 0.15 uM SN5 NGT SN5 n/a n/a
16 6JMN Kd = 0.085 uM BV0 C24 H25 N6 O3 CC1=CC=CN2....
17 3B9A Kd = 0.09 uM NAG NAG NAG NAG NAG NAG n/a n/a
18 3B9D - NAG NAG NAG NAG n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NDG NAG NAG NAG NAG NAG; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Ligand no: 2; Ligand: NAG NAG NAG NAG NAG NAG; Similar ligands found: 151
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG NAG NAG NAG NAG NAG NAG NAG 1 1
2 NDG NAG NAG NAG NAG 1 1
3 NAG NAG NAG NAG NAG NAG 1 1
4 NAG NAG NAG NAG NAG 1 1
5 GDL NAG 0.929825 0.979592
6 NAG GAL NAG 0.753623 0.979592
7 NAG NAG NAG TMX 0.742857 0.844828
8 NAG NAG BMA MAN NAG 0.74026 1
9 NAG GAL NAG GAL 0.69863 0.979592
10 NAG GAL NAG GAL NAG GAL 0.69863 1
11 SN5 SN5 0.681818 0.811321
12 NAG NAG NAG 0.680556 0.924528
13 NAG NAG NAG NAG 0.680556 0.924528
14 NAG NAG NAG NAG NAG NAG NAG 0.680556 0.924528
15 NAG GAL 0.671875 0.918367
16 BGC GAL NGA 0.647887 0.918367
17 NDG NAG 0.647059 1
18 MBG A2G 0.632353 0.92
19 NAG NOJ NAG NAG 0.623377 0.875
20 NAG NOJ NAG 0.623377 0.857143
21 Z4S NAG NAG 0.623377 0.924528
22 NAG NAG BMA MAN MAN NAG GAL NAG 0.619565 1
23 A2G NAG 0.617647 0.979592
24 MAN NAG 0.61194 0.918367
25 NAG NAG MAN MAN MAN 0.611765 0.979592
26 NDG BMA MAN MAN NAG GAL NAG 0.608696 1
27 NAG NGT NAG 0.6 0.830508
28 BMA MAN NAG 0.6 0.918367
29 Z3Q NGA 0.597403 0.8
30 MAN NAG GAL 0.594595 0.918367
31 NAG GAL GAL 0.589041 0.918367
32 GAL NAG GAL 0.586667 0.918367
33 AMV NAG AMU NAG 0.578313 0.960784
34 NAG NAG 0.575342 0.96
35 BGC GAL NAG 0.571429 0.918367
36 NAG GAL FUC A2G 0.565789 0.938776
37 6Y2 0.560976 0.765625
38 NAA AMI NAA 0.55814 0.753846
39 AO3 0.55814 0.753846
40 NAG NAG BMA 0.556962 0.90566
41 AMU NAG 0.556962 0.98
42 BGC GAL GLA NGA 0.555556 0.918367
43 GAL NGA 0.555556 0.862745
44 NAG BMA MAN MAN NAG GAL NAG GAL 0.554348 1
45 GAL NAG GAL NAG GAL 0.55 0.979592
46 MBG NAG 0.549296 0.92
47 GAL NGA A2G 0.546667 0.979592
48 NAG G6S 0.545455 0.707692
49 NAG NGO 0.538462 0.854545
50 NDG BMA MAN MAN NAG MAN MAN 0.536082 0.979592
51 UMG 0.533333 0.875
52 BMA MAN MAN NAG GAL NAG 0.526882 0.979592
53 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.525253 0.979592
54 NGT NAG 0.525 0.813559
55 3QL 0.519481 0.90566
56 GAL FUC A2G 0.518987 0.938776
57 MAG 0.515625 0.86
58 2F8 0.515625 0.86
59 MAN MAN NAG 0.5125 0.882353
60 GUM 0.511111 0.875
61 NGA 0.508197 0.816327
62 A2G 0.508197 0.816327
63 NDG 0.508197 0.816327
64 BM3 0.508197 0.816327
65 NAG 0.508197 0.816327
66 HSQ 0.508197 0.816327
67 MMA MAN NAG 0.506329 0.92
68 NAG GAL BGC GAL 0.506173 0.918367
69 NAG GAL FUC GLA 0.505882 0.938776
70 KPM 0.505747 0.923077
71 NAG GCU NAG GCD 0.505155 0.907407
72 NAG NAG BMA MAN 0.5 0.90566
73 MAN MAN MAN NAG NAG 0.5 0.979592
74 NAG GCS GCS 0.5 0.884615
75 NAG GAL UNU 0.5 0.96
76 BGC GAL FUC A2G 0.494382 0.938776
77 NM9 NAG 0.493827 0.960784
78 BGC GAL NAG NAG GAL GAL 0.48913 0.979592
79 BMA Z4Y NAG 0.488372 0.9
80 NAG NAG BMA BMA 0.488372 0.907407
81 GN1 0.485294 0.758621
82 NG1 0.485294 0.758621
83 NAG FUC GAL FUC A2G 0.483516 1
84 NAG GAL FUC FUC A2G 0.483516 1
85 AH0 NAG 0.481928 0.907407
86 NAG NAG BMA MAN MAN NAG NAG 0.480392 0.924528
87 ASG 0.478261 0.646154
88 BGC GAL NGA GAL 0.47561 0.918367
89 BGC FUC GAL NAG GAL 0.473118 0.938776
90 NAG BMA MAN MAN MAN MAN 0.472527 0.918367
91 BGC FUC GAL NAG 0.47191 0.938776
92 BDP NPO NDG BDP NDG 0.47 0.765625
93 NAA AMI NA1 0.46875 0.742424
94 NAG BDP NAG BDP NAG BDP NAG 0.466667 0.98
95 BGC FUC GAL FUC A2G 0.466667 0.959184
96 NAG GAL GLC NAG GLC RAM 0.465909 0.979592
97 TVD GAL 0.465753 0.96
98 JXD 0.464646 0.720588
99 GAL NAG 0.460526 0.918367
100 BMX BMX BMX BM3 0.457831 0.859649
101 C4W NAG FUC BMA 0.457447 0.942308
102 MMA MAN NAG MAN NAG NAG 0.455556 0.98
103 MUB ALA NAG DGN 0.455446 0.890909
104 SN5 NGT SN5 0.454545 0.733333
105 GYU 0.453333 0.807018
106 C4W NAG FUC BMA MAN NAG 0.45283 0.942308
107 3YW 0.452055 0.84
108 NAG GAL BEK 0.451613 0.859649
109 AMU ALA NAG DGL 0.45 0.907407
110 A2G GAL NAG 0.447059 0.979592
111 A2G GAL 0.445946 0.918367
112 MUB ALA NAG ZGL 0.445545 0.890909
113 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.443299 0.918367
114 NAG GAL NAG GAL SIA 0.442478 0.924528
115 MUB ALA NAG GLN 0.441176 0.907407
116 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.438776 0.918367
117 LEC NGA 0.438202 0.765625
118 NAG AH0 0.438202 0.907407
119 MA8 0.435897 0.814815
120 TNR 0.434211 0.865385
121 SER A2G 0.434211 0.849057
122 ALA ASN LYS NAG NAG BMA MAN MAN NAG NAG 0.432432 0.907407
123 NAG ASN NAG BMA MAN MAN NAG NAG 0.432432 0.890909
124 GLC GAL NAG GAL FUC A2G 0.431373 1
125 BGC GAL NAG GAL 0.430233 0.918367
126 BGC GAL GLA NGA GAL 0.426966 0.918367
127 C4W NAG FUC BMA MAN MAN NAG NAG 0.424779 0.942308
128 FHY 0.423913 0.924528
129 NAG FUC GAL 0.421687 0.938776
130 GAL SIA NGA 0.421569 0.942308
131 GYP GZL NAG 0.419355 0.867925
132 HSH A2G FUC 0.419355 0.824561
133 NDG FUC GAL FUC 0.418605 0.959184
134 NAG GAL FUC FUC 0.418605 0.959184
135 C4W NAG FUC BMA MAN 0.417476 0.942308
136 C4W NAG FUC BMA MAN MAN NAG 0.417391 0.942308
137 YZ0 MAN MAN NAG MAN 0.416667 0.92
138 GDL PHJ NAG 0.414141 0.803279
139 NDG GLA NAG GLC RAM 0.413462 1
140 NDG NAG GLA NAG GLC RAM 0.413462 1
141 C4W NAG FUC BMA MAN NAG GAL 0.412844 0.844828
142 NAG GAL SIA 0.411765 0.942308
143 GYT 0.409639 0.830508
144 C4W NAG FUC BMA MAN MAN NAG GAL NAG 0.40678 0.844828
145 SNG 0.405797 0.788462
146 NAG NAG BMA MAN MAN MAN MAN 0.40367 0.90566
147 LEC 0.402439 0.71875
148 6ZC 0.402439 0.71875
149 SN5 NGT 0.402299 0.733333
150 NDG GLA GLC NAG GLC RAM 0.401869 1
151 BGC GAL SIA NAG 0.401786 0.942308
Similar Ligands (3D)
Ligand no: 1; Ligand: NDG NAG NAG NAG NAG NAG; Similar ligands found: 2
No: Ligand Similarity coefficient
1 NDG NAG NAG NAG NAG NAG 1.0000
2 NAG NAG NAG NAG NAG NAG 0.9908
Ligand no: 2; Ligand: NAG NAG NAG NAG NAG NAG; Similar ligands found: 2
No: Ligand Similarity coefficient
1 NDG NAG NAG NAG NAG NAG 0.9908
2 NAG NAG NAG NAG NDG NAG 0.8810
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WK2; Ligand: SN5 NGT SN5; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 2wk2.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
1 5Y2C NAG NAG NAG NAG NAG 38.1201
2 4P8X NAG NAG NAG NAG NAG NAG 39.3531
3 1NWU NAG NAG NAG NDG 40.884
Pocket No.: 2; Query (leader) PDB : 2WK2; Ligand: SN5 SN5; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 2wk2.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
1 5Y2C NAG NAG NAG NAG NAG 38.1201
2 4P8X NAG NAG NAG NAG NAG NAG 39.3531
3 1NWU NAG NAG NAG NDG 40.884
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