Receptor
PDB id Resolution Class Description Source Keywords
1LMP 2 Å EC: 3.2.1.17 THE CRYSTAL STRUCTURES OF THREE COMPLEXES BETWEEN CHITOOLIGOSACCHARIDES AND LYSOZYME FROM THE RAINBOW TROUT ONCORHYNCHUS MYKISS HYDROLASE (O-GLYCOSYL)
Ref.: CRYSTAL STRUCTURES OF THREE COMPLEXES BETWEEN CHITO-OLIGOSACCHARIDES AND LYSOZYME FROM THE RAINBO HOW DISTORTED IS THE NAG SUGAR IN SITE D? ACTA CRYSTALLOGR.,SECT.D V. 51 962 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NAG NDG A:130;
Valid;
none;
submit data
627.597 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1BB6 2 Å EC: 3.2.1.17 LYSOZYME COMPLEX WITH 4-METHYL-UMBELLIFERYL CHITOTRIOSE ONCORHYNCHUS MYKISS HYDROLASE N-ACETYL-MURAMIDASE UMBELLIFERONE GLYCOSIDES
Ref.: STRUCTURAL STUDIES ON THE BINDING OF 4-METHYLUMBELLIFERONE GLYCOSIDES OF CHITIN TO RAINBOW TROUT LYSOZYME. ACTA CRYSTALLOGR.,SECT.D V. 55 60 1999
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 1LMP - NAG NAG NDG n/a n/a
2 1BB6 Ka = 500000 M^-1 UMG C34 H47 N3 O18 CC1=CC(=O)....
3 1LMO - NAG NAG n/a n/a
4 1BB7 Ka = 15000 M^-1 GUM C26 H34 N2 O13 CC1=CC(=O)....
5 1LMQ - NAG NAG NAG NDG n/a n/a
6 1LMC - BUL C16 H29 N3 O14 S2 CC(=O)N[C@....
70% Homology Family (49)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 4Z46 - CPT Cl2 H6 N2 Pt [NH3][Pt](....
2 4YEO - CPT Cl2 H6 N2 Pt [NH3][Pt](....
3 1AT5 Kd = 0.0000699 M NAG NAG NAG n/a n/a
4 4OWA - QPT C6 H12 N2 O4 Pt C1CC2(C1)C....
5 1LZY - NDG NAG n/a n/a
6 3A3Q - NAG NAG NAG n/a n/a
7 4HP0 Kd = 0.76 uM NOJ NAG NAG NAG n/a n/a
8 1HEW Kd = 10 uM NAG NAG NAG n/a n/a
9 3QE8 - REI C6 H6 N2 O4 Re C1=C[N](=C....
10 4XN6 - BAM C7 H9 N2 c1ccc(cc1)....
11 1LZB Kd = 13 uM NAG NAG NAG n/a n/a
12 2H9K - MM6 C10 H20 N4 Ni C1CN2CCN3[....
13 4TUN - MVH C6 H12 N O5 P CC(=CC(=O)....
14 4Z41 - 4KV C13 H18 Cl O3 Pt S3 CCSC1=[S][....
15 1T3P - RU7 C10 H14 Cl2 Ru CC(C)C12=[....
16 1LZC - NAG NAG NAG NAG n/a n/a
17 4HPI Kd = 14.2 uM NOJ NAG NAG n/a n/a
18 2H9J - MM5 C28 H48 N8 Ni2 c1cc(ccc1C....
19 4XEN - NAG NAG NAG NAG n/a n/a
20 1UIB - NAG NAG NAG n/a n/a
21 4ZEE Kd = 1.51 mM 1PT C6 H14 N2 Pt C1CC[C@@H]....
22 4PRQ - T3Y C28 H24 O16 S4 c1c(cc2c(c....
23 3TXJ - NAG C8 H15 N O6 CC(=O)N[C@....
24 1JEF - NAG NAG NAG n/a n/a
25 1YIK - MM1 C10 H24 Cu N4 C1C[N@@H]2....
26 1LZG Kd = 0.14 mM NAG NAG n/a n/a
27 3QNG - REJ C6 H6 N O6 Re C([C@H]1C(....
28 1LJN - CBS C16 H28 N2 O11 CC(=O)N[C@....
29 1YL1 - ETF C2 H3 F3 O C(C(F)(F)F....
30 1B0D - TSU C7 H8 O3 S Cc1ccc(cc1....
31 1LZE Kd = 83 uM NAG NAG NAG NAG n/a n/a
32 4Z3M - 4KV C13 H18 Cl O3 Pt S3 CCSC1=[S][....
33 1UIH - NAG NAG NAG n/a n/a
34 1AT6 Kd = 0.000085 M NAG NAG NAG n/a n/a
35 1YIL - MM2 C28 H54 Cu2 N8 c1cc(ccc1C....
36 2PC2 - PDC C7 H5 N O4 c1cc(nc(c1....
37 4N8Z - BEN C7 H8 N2 [H]/N=C(c1....
38 5B5J - UTX C21 H29 B12 N6 O5 S B1234B567B....
39 1LMP - NAG NAG NDG n/a n/a
40 1BB6 Ka = 500000 M^-1 UMG C34 H47 N3 O18 CC1=CC(=O)....
41 1LMO - NAG NAG n/a n/a
42 1BB7 Ka = 15000 M^-1 GUM C26 H34 N2 O13 CC1=CC(=O)....
43 1LMQ - NAG NAG NAG NDG n/a n/a
44 1LMC - BUL C16 H29 N3 O14 S2 CC(=O)N[C@....
45 1LZR - NAG NAG NAG NAG n/a n/a
46 1LZS - NAG NAG n/a n/a
47 1LMT - NAG NAG NAG n/a n/a
48 1BB5 - CTO C24 H41 N3 O16 CC(=O)N[C@....
49 1LSZ - NDG NAG NAG NAG n/a n/a
50% Homology Family (50)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4Z46 - CPT Cl2 H6 N2 Pt [NH3][Pt](....
2 4YEO - CPT Cl2 H6 N2 Pt [NH3][Pt](....
3 1AT5 Kd = 0.0000699 M NAG NAG NAG n/a n/a
4 4OWA - QPT C6 H12 N2 O4 Pt C1CC2(C1)C....
5 1LZY - NDG NAG n/a n/a
6 3A3Q - NAG NAG NAG n/a n/a
7 4HP0 Kd = 0.76 uM NOJ NAG NAG NAG n/a n/a
8 1HEW Kd = 10 uM NAG NAG NAG n/a n/a
9 3QE8 - REI C6 H6 N2 O4 Re C1=C[N](=C....
10 4XN6 - BAM C7 H9 N2 c1ccc(cc1)....
11 1LZB Kd = 13 uM NAG NAG NAG n/a n/a
12 2H9K - MM6 C10 H20 N4 Ni C1CN2CCN3[....
13 4TUN - MVH C6 H12 N O5 P CC(=CC(=O)....
14 4Z41 - 4KV C13 H18 Cl O3 Pt S3 CCSC1=[S][....
15 1T3P - RU7 C10 H14 Cl2 Ru CC(C)C12=[....
16 1LZC - NAG NAG NAG NAG n/a n/a
17 4HPI Kd = 14.2 uM NOJ NAG NAG n/a n/a
18 2H9J - MM5 C28 H48 N8 Ni2 c1cc(ccc1C....
19 4XEN - NAG NAG NAG NAG n/a n/a
20 1UIB - NAG NAG NAG n/a n/a
21 4ZEE Kd = 1.51 mM 1PT C6 H14 N2 Pt C1CC[C@@H]....
22 4PRQ - T3Y C28 H24 O16 S4 c1c(cc2c(c....
23 3TXJ - NAG C8 H15 N O6 CC(=O)N[C@....
24 1JEF - NAG NAG NAG n/a n/a
25 1YIK - MM1 C10 H24 Cu N4 C1C[N@@H]2....
26 1LZG Kd = 0.14 mM NAG NAG n/a n/a
27 3QNG - REJ C6 H6 N O6 Re C([C@H]1C(....
28 1LJN - CBS C16 H28 N2 O11 CC(=O)N[C@....
29 1YL1 - ETF C2 H3 F3 O C(C(F)(F)F....
30 1B0D - TSU C7 H8 O3 S Cc1ccc(cc1....
31 1LZE Kd = 83 uM NAG NAG NAG NAG n/a n/a
32 4Z3M - 4KV C13 H18 Cl O3 Pt S3 CCSC1=[S][....
33 1UIH - NAG NAG NAG n/a n/a
34 1AT6 Kd = 0.000085 M NAG NAG NAG n/a n/a
35 1YIL - MM2 C28 H54 Cu2 N8 c1cc(ccc1C....
36 2PC2 - PDC C7 H5 N O4 c1cc(nc(c1....
37 4N8Z - BEN C7 H8 N2 [H]/N=C(c1....
38 5B5J - UTX C21 H29 B12 N6 O5 S B1234B567B....
39 1LMP - NAG NAG NDG n/a n/a
40 1BB6 Ka = 500000 M^-1 UMG C34 H47 N3 O18 CC1=CC(=O)....
41 1LMO - NAG NAG n/a n/a
42 1BB7 Ka = 15000 M^-1 GUM C26 H34 N2 O13 CC1=CC(=O)....
43 1LMQ - NAG NAG NAG NDG n/a n/a
44 1LMC - BUL C16 H29 N3 O14 S2 CC(=O)N[C@....
45 1LZR - NAG NAG NAG NAG n/a n/a
46 1LZS - NAG NAG n/a n/a
47 1LMT - NAG NAG NAG n/a n/a
48 1BB5 - CTO C24 H41 N3 O16 CC(=O)N[C@....
49 2H5Z - CTO C24 H41 N3 O16 CC(=O)N[C@....
50 1LSZ - NDG NAG NAG NAG n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAG NAG NDG; 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 : 1BB6; Ligand: UMG; Similar sites found: 27
This union binding pocket(no: 1) in the query (biounit: 1bb6.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BOS GLA GAL GLC 0.00106 0.47583 None
2 2BOS GLA GAL 0.001713 0.45292 None
3 3KP6 SAL 0.01277 0.40693 None
4 4KZV TRE 0.001759 0.45747 2.32558
5 4HJY NAG NAG NAG 0.001232 0.40569 3.10078
6 3CQL NAG 0.005988 0.42954 3.87597
7 1LTT GAL BGC 0.02086 0.41429 3.87597
8 1NF8 ISC 0.01471 0.40162 3.87597
9 1RDL MMA 0.002146 0.4313 4.42478
10 4DYG MES 0.001343 0.46294 4.65116
11 4M1U A2G MBG 0.0002832 0.5186 5.42636
12 3W6C NAG NAG 0.01248 0.40004 5.42636
13 3TW1 AHN 0.007159 0.43107 6.20155
14 4NOS H2B 0.02638 0.40503 6.20155
15 3CT5 NAG NAG NAG 0.003358 0.44698 6.97674
16 3N75 G4P 0.01337 0.42106 6.97674
17 2GGX NPJ 0.008248 0.43059 8.52713
18 4N14 WR7 0.01654 0.40089 8.52713
19 3VYK MMA MAN NAG MAN NAG NAG 0.02607 0.40131 10.0775
20 4U60 SIA 0.02948 0.40435 12.4031
21 3P7G MAN 0.007245 0.41569 13.1783
22 1W0O SIA 0.0268 0.40256 13.9535
23 4X17 SIA SIA 0.01297 0.40423 14.7287
24 4MJ0 BGC SIA SIA GAL 0.009577 0.4293 16.2791
25 4MJ0 SIA SIA GAL 0.009803 0.42867 16.2791
26 4MJ0 SIA SIA 0.01329 0.41947 16.2791
27 5MPQ BLG 0.003263 0.43265 17.0543
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