Receptor
PDB id Resolution Class Description Source Keywords
4ZGR 1.97 Å EC: 3.2.2.22 STRUCTURAL STUDIES ON A NON-TOXIC HOMOLOGUE OF TYPE II RIPS MOMORDICA CHARANTIA (BITTER GOURD) IN COMPLEX WITH T-ANTIGE MOMORDICA CHARANTIA BETA-TREFOIL TYPE II RIPS GALACTOSE BINDING LECTIN HYDROL
Ref.: STRUCTURAL STUDIES ON A NON-TOXIC HOMOLOGUE OF TYPE FROM BITTER GOURD: MOLECULAR BASIS OF NON-TOXICITY, CONFORMATIONAL SELECTION AND GLYCAN STRUCTURE. J.BIOSCI. V. 40 929 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG FUC NAG BMA XYP MAN B:305;
Invalid;
none;
submit data n/a n/a n/a n/a
NAG NAG B:303;
Invalid;
none;
submit data
408.404 n/a O=C(N...
NAG A:301;
Invalid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
GOL A:302;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NGA GAL B:301;
Valid;
none;
submit data
383.35 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZGR 1.97 Å EC: 3.2.2.22 STRUCTURAL STUDIES ON A NON-TOXIC HOMOLOGUE OF TYPE II RIPS MOMORDICA CHARANTIA (BITTER GOURD) IN COMPLEX WITH T-ANTIGE MOMORDICA CHARANTIA BETA-TREFOIL TYPE II RIPS GALACTOSE BINDING LECTIN HYDROL
Ref.: STRUCTURAL STUDIES ON A NON-TOXIC HOMOLOGUE OF TYPE FROM BITTER GOURD: MOLECULAR BASIS OF NON-TOXICITY, CONFORMATIONAL SELECTION AND GLYCAN STRUCTURE. J.BIOSCI. V. 40 929 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 4ZFY - AMG C7 H14 O6 CO[C@@H]1[....
2 4ZBV - GAL A2G MBN n/a n/a
3 4ZGR - NGA GAL n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4ZFY - AMG C7 H14 O6 CO[C@@H]1[....
2 4ZBV - GAL A2G MBN n/a n/a
3 4ZGR - NGA GAL n/a n/a
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1PUM - GAL C6 H12 O6 C([C@@H]1[....
2 1M2T - ADE C5 H5 N5 c1[nH]c2c(....
3 4ZFY - AMG C7 H14 O6 CO[C@@H]1[....
4 4ZBV - GAL A2G MBN n/a n/a
5 4ZGR - NGA GAL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NGA GAL; Similar ligands found: 173
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL NAG 1 1
2 NGA GAL 1 1
3 NAG GAL 1 1
4 NAG NGA 0.693548 0.9375
5 NAG MBG 0.693548 0.957447
6 NAG A2G 0.693548 0.9375
7 MAN NAG 0.66129 1
8 NAG GAL BGC 0.657143 1
9 NAG GAL GAL NAG GAL 0.652778 0.9375
10 CBS 0.640625 0.9375
11 CBS CBS 0.640625 0.9375
12 NAG NDG 0.640625 0.9375
13 NAG GDL 0.640625 0.9375
14 NGA GLA GAL BGC 0.635135 1
15 NAG GAL NAG 0.633803 0.9375
16 NAG MAN MAN MAN NAG 0.631579 0.9375
17 NGA GAL BGC 0.623188 1
18 FUC BGC GAL NAG 0.615385 0.978261
19 MBG A2G 0.606061 0.957447
20 A2G MBG 0.606061 0.957447
21 NAG NAG NAG NAG 0.602941 0.918367
22 NAG NAG NDG 0.602941 0.918367
23 NAG NAG 0.602941 0.846154
24 NAG NAG NAG NAG NDG NAG 0.602941 0.918367
25 NAG NAG NAG NAG NAG NAG 0.602941 0.918367
26 NAG NAG NAG NAG NDG 0.602941 0.918367
27 NDG NAG NAG NAG 0.602941 0.918367
28 NDG NAG NAG NDG NAG 0.602941 0.918367
29 NAG NAG NAG NDG 0.602941 0.918367
30 NAG NAG NAG NAG NAG NAG NAG NAG 0.602941 0.918367
31 NDG NAG NAG 0.602941 0.918367
32 NDG NAG NAG NDG 0.602941 0.918367
33 CTO 0.602941 0.918367
34 NAG NAG NAG NAG NAG 0.602941 0.918367
35 NAG NAG NAG 0.602941 0.918367
36 FUC GLA A2G 0.597222 0.978261
37 A2G GLA FUC 0.597222 0.978261
38 FUC GAL A2G 0.597222 0.978261
39 A2G GAL FUC 0.597222 0.978261
40 NGA GAL FUC 0.597222 0.978261
41 FUC GL0 A2G 0.597222 0.978261
42 NDG NAG 0.597015 0.918367
43 NAG MAN MMA 0.583333 0.957447
44 3QL 0.577465 0.865385
45 MAN MAN NAG 0.567568 0.957447
46 GAL NAG GAL FUC 0.564103 0.978261
47 GLA NAG GAL FUC 0.564103 0.978261
48 NAG MAN BMA 0.56 1
49 NAG MAN MAN 0.56 1
50 LB2 0.559322 0.733333
51 MAG 0.559322 0.893617
52 2F8 0.559322 0.893617
53 M3M 0.559322 0.733333
54 MAN GLC 0.559322 0.733333
55 BGC FUC GAL FUC A2G 0.548781 0.957447
56 GLC FUC GAL FUC A2G 0.548781 0.957447
57 FUC GAL NAG GAL FUC 0.536585 0.957447
58 AH0 NAG 0.532468 0.833333
59 NAG AMU 0.532468 0.9
60 NAG MUB 0.532468 0.9
61 NAG NGO 0.527027 0.865385
62 GN1 0.52381 0.75
63 NG1 0.52381 0.75
64 GLC GAL NAG GAL 0.518987 1
65 BGC BGC BGC GLC BGC BGC 0.515625 0.733333
66 BGC BGC BGC ASO BGC BGC ASO 0.515625 0.733333
67 BGC BGC BGC 0.515625 0.733333
68 GLC BGC BGC BGC BGC BGC BGC 0.515625 0.733333
69 BGC BGC BGC BGC BGC 0.515625 0.733333
70 GLC BGC BGC BGC 0.515625 0.733333
71 NAG NAG NAG NAG NAG NAG NAG 0.512195 0.833333
72 NAG BDP NAG BDP NAG BDP NAG 0.511905 0.9
73 NAG GCU NAG GCU NAG GCU 5AX 0.511905 0.9
74 3YW 0.507463 0.913043
75 MA8 0.507042 0.843137
76 NAG NM9 0.506494 0.882353
77 NAG GAL GAL NAG 0.506329 0.9375
78 GAL NAG GAL NAG GAL NAG 0.506329 0.918367
79 A2G GAL BGC FUC 0.505882 0.978261
80 NAG GAL 2NA 0.505495 0.882353
81 GAL NGA 0.5 1
82 A2G GAL 0.5 1
83 NOJ NAG NAG 0.5 0.833333
84 NOJ NAG NAG NAG 0.5 0.818182
85 NGT NAG 0.5 0.775862
86 GAL A2G 0.5 1
87 GAL NAG GAL BGC 0.493671 1
88 BGC GAL NAG GAL 0.493671 1
89 LAT NAG GAL 0.493671 1
90 GAL NGA A2G 0.493151 0.918367
91 BGC BGC GLC 0.492537 0.733333
92 A2G GAL NAG FUC 0.488372 0.918367
93 GAL NGA GLA BGC GAL 0.487805 1
94 DLD 0.4875 0.775862
95 TNR 0.485714 0.86
96 BMA MAN MAN 0.485294 0.733333
97 GLC GAL NAG GAL FUC A2G 0.484211 0.918367
98 A2G GAL NAG FUC GAL GLC 0.484211 0.918367
99 FUC BGC GAL NAG GAL 0.483146 0.978261
100 NAG MAN GAL MAN MAN NAG GAL 0.483146 0.9375
101 NAG AH0 0.481928 0.833333
102 LEC NGA 0.481928 0.703125
103 FUC GAL NAG A2G FUC 0.477273 0.918367
104 NAG GAL FUC FUC A2G 0.477273 0.918367
105 HSQ 0.474576 0.888889
106 NAG 0.474576 0.888889
107 NDG 0.474576 0.888889
108 A2G 0.474576 0.888889
109 BM3 0.474576 0.888889
110 NGA 0.474576 0.888889
111 SN5 SN5 0.472222 0.803922
112 GAL NAG MAN 0.467532 1
113 MAN NAG GAL 0.467532 1
114 P3M 0.465753 0.6
115 GYU 0.464789 0.767857
116 NAG NAG NGT 0.464286 0.762712
117 6Y2 0.464286 0.703125
118 GAL NAG GAL 0.4625 0.957447
119 NAG GAL GAL 0.460526 1
120 GLA GAL NAG 0.460526 1
121 MAN BMA NAG 0.460526 1
122 SIA GAL NGA 0.458333 0.865385
123 NDG GAL 0.457143 1
124 NLC 0.457143 1
125 GAL NDG 0.457143 1
126 WZ5 0.455556 0.957447
127 BGA 0.449438 0.818182
128 NAG AMU NAG AMV 0.448276 0.882353
129 MMA MAN NAG MAN NAG NAG 0.448276 0.9
130 NAG BMA NAG MAN MAN NAG NAG 0.447917 0.918367
131 CTO TMX 0.444444 0.775862
132 TCG 0.444444 0.775862
133 NAG NAG BMA MAN 0.443182 0.865385
134 3PV 0.443182 0.9
135 NAG NDG BMA 0.439024 0.865385
136 NAG NAG BMA 0.439024 0.865385
137 GAL NAG SIA GAL 0.438095 0.849057
138 SIA GAL NAG GAL 0.438095 0.849057
139 GAL MGC 0.43662 0.957447
140 AO3 0.433333 0.692308
141 NAG MAN BMA NDG MAN NAG GAL 0.43 0.918367
142 CGC 0.428571 0.733333
143 6ZC 0.428571 0.68254
144 LEC 0.428571 0.68254
145 SIA NAG GAL GAL 0.427184 0.849057
146 M5G 0.425743 0.9375
147 57S 0.425 0.741379
148 FUC NAG 0.424658 0.956522
149 FUC GAL NAG GAL BGC 0.423913 0.978261
150 GUM 0.423913 0.803571
151 NAG GAL FUC 0.419753 0.978261
152 DR3 0.419753 0.978261
153 NAA NAA AMI 0.419355 0.661765
154 NAG BMA 0.418919 0.897959
155 NAG NAG BMA MAN NAG 0.418367 0.849057
156 GYT 0.417722 0.762712
157 1GN ACY GAL ACY 1GN BGC GAL BGC 0.417582 0.9375
158 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.417582 0.9375
159 NAG NAG BMA MAN MAN NAG NAG 0.417476 0.849057
160 8VZ 0.416667 0.918367
161 SNG 0.415385 0.816327
162 UMG 0.414894 0.803571
163 AMU 0.414286 0.87234
164 NAG MU2 0.41 0.818182
165 ALA NAG AH0 DAL 0.408163 0.818182
166 NAG GDL PHJ 0.40625 0.737705
167 MAN MAN NAG MAN NAG 0.404255 0.9375
168 NAG NAG BMA MAN MAN 0.404255 0.9375
169 NAG BDP 0.402597 0.916667
170 GLA GAL NAG FUC GAL GLC 0.402062 0.978261
171 NAG AMU ALA DGL 0.401961 0.833333
172 GC4 NAG 0.4 0.916667
173 GLC GLC GLC GLC 0.4 0.733333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZGR; Ligand: NGA GAL; Similar sites found: 84
This union binding pocket(no: 1) in the query (biounit: 4zgr.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1KDO C 0.02016 0.40735 1.32159
2 1D6S PLP MET 0.02591 0.40531 2.68199
3 1S7G NAD 0.04432 0.40243 2.7668
4 2JAJ D20 0.02093 0.40773 2.83401
5 3FUR Z12 0.01156 0.45184 3.23887
6 1YBU APC 0.0009916 0.47318 3.26087
7 4I4S LAT 0.002384 0.41872 3.42466
8 3H0A D30 0.01751 0.42105 3.50877
9 2HJR APR 0.01596 0.41847 3.64372
10 4R0M FA5 0.02861 0.40612 3.64372
11 5VC5 96M 0.03182 0.40462 3.64372
12 5FBN 5WF 0.02247 0.42198 4.04858
13 3G5S FAD 0.04285 0.40832 4.04858
14 2F1K NAP 0.02273 0.40683 4.04858
15 1YKI NFZ 0.04883 0.40009 4.14747
16 4MZQ 1VU 0.009643 0.42496 4.16667
17 4WCX MET 0.01014 0.40834 4.21456
18 2QV6 GTP 0.001249 0.473 4.45344
19 3GGO ENO 0.03622 0.41232 4.45344
20 3GGO NAI 0.03622 0.41232 4.45344
21 3KEE 30B 0.02191 0.4066 4.45344
22 3M6W SAM 0.01976 0.40005 4.45344
23 3MEH THP 0.002771 0.44439 4.5977
24 2VG1 FPP 0.03303 0.40298 4.82456
25 1GSA ADP 0.04735 0.41276 4.8583
26 2X2M X2M 0.03268 0.40144 4.8583
27 1TB3 FMN 0.0433 0.40394 4.98084
28 2IBN I1N 0.001996 0.44678 5.26316
29 3T7V SAM 0.03466 0.40204 5.66802
30 1N4W FAD 0.04794 0.40885 5.74713
31 3AJ6 NGA 0.000000002183 0.74608 6.13027
32 5XG5 A2G 0.00006281 0.49387 6.2069
33 1XPJ TLA 0.005039 0.41059 6.34921
34 5KMS FAD 0.005044 0.46363 6.47773
35 3BXD INS 0.002534 0.45101 6.47773
36 2GMP NAG MAN 0.006938 0.41747 6.47773
37 2GNB MAN 0.003595 0.41491 6.47773
38 2GNM MAN 0.004924 0.4147 6.47773
39 2GN3 MMA 0.0008373 0.41273 6.47773
40 2GN3 MAN 0.001434 0.40317 6.47773
41 3RZ3 U94 0.02167 0.40363 6.55738
42 4N1T 2GD 0.04678 0.40153 6.91824
43 5D63 FUC GLA GLA 0.00002244 0.56991 7.28745
44 5D63 FUC GAL GLA 0.0000554 0.56356 7.28745
45 2ISJ FMN 0.0167 0.4205 7.3913
46 2D3S TNR 0.0154 0.40205 7.85124
47 1TLG GAL 0.001033 0.45178 8
48 5UAV NDP 0.04777 0.40032 8.04598
49 5UAV TFB 0.04968 0.40032 8.04598
50 1SC6 NAD 0.0257 0.41685 8.09717
51 1V5Y FMN 0.04994 0.40023 8.29493
52 1V5Y 4HC 0.04731 0.40023 8.29493
53 4OUJ LBT 0.000000007044 0.72839 8.42912
54 4P25 FUC GAL NAG FUC 0.01256 0.40843 8.42912
55 3NBC LAT 0.000000002808 0.73032 8.78378
56 1GUZ NAD 0.03135 0.41037 8.90688
57 2J6U DGT 0.00261 0.44263 9.31174
58 2IMW DDS 0.006463 0.42949 9.31174
59 4MO2 FDA 0.039 0.4075 9.78261
60 3KLJ FAD 0.02526 0.41872 9.96169
61 1CZR FMN 0.02607 0.40287 9.96169
62 5F90 GLA GAL 0.00001459 0.52393 10.2564
63 5F90 GLA GAL BGC 5VQ 0.00001564 0.52274 10.2564
64 5F90 LMR 0.00003866 0.48501 10.2564
65 1RYA GDP 0.04125 0.40031 10.625
66 4C2C ALA VAL PRO ALA 0.003621 0.44783 10.9312
67 1COY FAD 0.02347 0.42457 10.9312
68 1COY AND 0.03527 0.42457 10.9312
69 2Y9G LAT 0.002118 0.44711 12
70 2Y9G LBT 0.002118 0.44711 12
71 5MUA GAL 0.000000006607 0.62625 12.2605
72 4LO2 GAL BGC 0.000000001097 0.64573 12.9252
73 2GQR ADP 0.008174 0.42355 13.0802
74 5JKG 6LF 0.02378 0.42207 14.17
75 4OWK NGA 0.0000000702 0.57453 16.6667
76 5MF5 C2E 0.03665 0.4034 17.004
77 2D24 XYS XYS 0.000000003969 0.74644 18.7739
78 3H0L ADP 0.01676 0.40065 19.4332
79 2ZQO NGA 0.000000001048 0.7641 25.3846
80 4G9N NGA 0.00000006474 0.67582 25.8741
81 2Z48 A2G 0.0000004984 0.56291 31.4176
82 2Z49 AMG 0.00001866 0.54241 31.4176
83 2Z48 NGA 0.000001126 0.52395 31.4176
84 1KNM LAT 0.000000001508 0.67892 37.6923
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