Receptor
PDB id Resolution Class Description Source Keywords
2AR6 1.8 Å NON-ENZYME: BINDING PTEROCARPUS ANGOLENSIS LECTIN (PAL) IN COMPLEX WITH THE PENTASACCHARIDE M592 PTEROCARPUS ANGOLENSIS LECTIN CARBOHYDRATE RECOGNITION SUGAR BINDING PROTEIN
Ref.: STRUCTURAL BASIS FOR THE RECOGNITION OF COMPLEX-TYP BIANTENNARY OLIGOSACCHARIDES BY PTEROCARPUS ANGOLEN LECTIN. FEBS J. V. 273 2407 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:363;
B:364;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
MN A:361;
B:362;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
NAG MAN A:253;
Valid;
none;
submit data
381.334 n/a O=C(N...
NAG MAN MAN MAN NAG B:253;
Valid;
none;
Ka = 63000 M^-1
910.826 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2AR6 1.8 Å NON-ENZYME: BINDING PTEROCARPUS ANGOLENSIS LECTIN (PAL) IN COMPLEX WITH THE PENTASACCHARIDE M592 PTEROCARPUS ANGOLENSIS LECTIN CARBOHYDRATE RECOGNITION SUGAR BINDING PROTEIN
Ref.: STRUCTURAL BASIS FOR THE RECOGNITION OF COMPLEX-TYP BIANTENNARY OLIGOSACCHARIDES BY PTEROCARPUS ANGOLEN LECTIN. FEBS J. V. 273 2407 2006
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 1S1A - MAN MMA n/a n/a
2 2ARB Ka = 26000 M^-1 NAG MAN n/a n/a
3 1N3Q - GLC BDF n/a n/a
4 2AR6 Ka = 63000 M^-1 NAG MAN MAN MAN NAG n/a n/a
5 1N3O - GYP C7 H14 O6 CO[C@@H]1[....
6 1N3P - GLC FRU n/a n/a
7 2ARX - MAN MAN n/a n/a
8 2ARE Ka = 1900 M^-1 MAN C6 H12 O6 C([C@@H]1[....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 1S1A - MAN MMA n/a n/a
2 2ARB Ka = 26000 M^-1 NAG MAN n/a n/a
3 1N3Q - GLC BDF n/a n/a
4 2AR6 Ka = 63000 M^-1 NAG MAN MAN MAN NAG n/a n/a
5 1N3O - GYP C7 H14 O6 CO[C@@H]1[....
6 1N3P - GLC FRU n/a n/a
7 2ARX - MAN MAN n/a n/a
8 2ARE Ka = 1900 M^-1 MAN C6 H12 O6 C([C@@H]1[....
9 3ZYR Kd = 4.6 uM ASN NAG NAG BMA MAN MAN NAG NAG n/a n/a
10 3ZVX - MAN MAN MAN n/a n/a
11 5U38 - MDM C13 H24 O11 CO[C@@H]1[....
12 5EYX - MDM C13 H24 O11 CO[C@@H]1[....
13 5EYY - MDM C13 H24 O11 CO[C@@H]1[....
50% Homology Family (61)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 5T55 Kd = 0.68 nM NGA GLA GAL BGC n/a n/a
2 5T54 Kd = 0.87 nM A2G GLA FUC n/a n/a
3 5T5J Kd = 0.73 nM ACA SER SER VAL GLY A2G n/a n/a
4 5T52 Kd = 0.54 nM NGA C8 H15 N O6 CC(=O)N[C@....
5 5T5L Kd = 0.73 nM ACE SER SER VAL GLY A2G n/a n/a
6 5T5P Kd = 0.71 nM ACE SER THR VAL GLY A2G n/a n/a
7 1FNZ - A2G C8 H15 N O6 CC(=O)N[C@....
8 1S1A - MAN MMA n/a n/a
9 2ARB Ka = 26000 M^-1 NAG MAN n/a n/a
10 1N3Q - GLC BDF n/a n/a
11 2AR6 Ka = 63000 M^-1 NAG MAN MAN MAN NAG n/a n/a
12 1N3O - GYP C7 H14 O6 CO[C@@H]1[....
13 1N3P - GLC FRU n/a n/a
14 2ARX - MAN MAN n/a n/a
15 2ARE Ka = 1900 M^-1 MAN C6 H12 O6 C([C@@H]1[....
16 1LED - FUC GAL MAG FUC n/a n/a
17 1GSL - FUC GAL MAG FUC n/a n/a
18 1V00 - LAT C12 H22 O11 C([C@@H]1[....
19 3N3H - CIT C6 H8 O7 C(C(=O)O)C....
20 3N36 - GLA C6 H12 O6 C([C@@H]1[....
21 1AX0 Ka = 1340 M^-1 A2G C8 H15 N O6 CC(=O)N[C@....
22 1UZY - GAL BGC n/a n/a
23 1LTE - BGC GAL n/a n/a
24 1AX1 Ka = 1940 M^-1 BGC GAL n/a n/a
25 1AX2 Ka = 9730 M^-1 NDG GAL n/a n/a
26 1GZC Kd = 0.32 mM LAT C12 H22 O11 C([C@@H]1[....
27 3N35 - A2G C8 H15 N O6 CC(=O)N[C@....
28 1AXZ Ka = 1570 M^-1 GAL C6 H12 O6 C([C@@H]1[....
29 1GZ9 Kd = 0.31 mM FUC LAT n/a n/a
30 3ZYR Kd = 4.6 uM ASN NAG NAG BMA MAN MAN NAG NAG n/a n/a
31 3ZVX - MAN MAN MAN n/a n/a
32 5U38 - MDM C13 H24 O11 CO[C@@H]1[....
33 5KXE Kd = 5.45 uM 6Y2 C22 H31 N3 O13 CC(=O)N[C@....
34 5KXB - NGA C8 H15 N O6 CC(=O)N[C@....
35 5KXC - 6Y2 C22 H31 N3 O13 CC(=O)N[C@....
36 5KXD - 6Y2 C22 H31 N3 O13 CC(=O)N[C@....
37 4WV8 - LBT C12 H22 O11 C([C@@H]1[....
38 4U2A - A2G C8 H15 N O6 CC(=O)N[C@....
39 4U36 - TNR C11 H20 N2 O8 CC(=O)N[C@....
40 1JXN - MFU C7 H14 O5 C[C@H]1[C@....
41 3WCS - MAN NAG GAL n/a n/a
42 3WOG - MAN NAG n/a n/a
43 5EYX - MDM C13 H24 O11 CO[C@@H]1[....
44 5EYY - MDM C13 H24 O11 CO[C@@H]1[....
45 2BQP - GLC C6 H12 O6 C([C@@H]1[....
46 5T7P - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
47 2DVA - GAL MGC n/a n/a
48 2DV9 - GAL GAL n/a n/a
49 1V6K - GAL GLC n/a n/a
50 1V6L - GAL BGC n/a n/a
51 2DVD - GAL GAL n/a n/a
52 2TEP - GAL NGA n/a n/a
53 2DVB - GAL C6 H12 O6 C([C@@H]1[....
54 1V6I - GAL GLC n/a n/a
55 2PEL Ki = 1.37 mM LAT C12 H22 O11 C([C@@H]1[....
56 1G9F - GAL NAG GAL NAG GAL n/a n/a
57 2DTW - 2GS C7 H14 O6 CO[C@@H]1[....
58 1WBL - AMG C7 H14 O6 CO[C@@H]1[....
59 2ZMK - GLA EGA n/a n/a
60 2D3S - TNR C11 H20 N2 O8 CC(=O)N[C@....
61 2FMD - MAN MAN n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAG MAN; Similar ligands found: 111
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG MAN 1 1
2 MAG 0.557377 0.857143
3 2F8 0.557377 0.857143
4 CBS 0.542857 0.938776
5 NDG NAG 0.542857 0.938776
6 CBS CBS 0.542857 0.938776
7 NAG GDL 0.542857 0.938776
8 A2G MBG 0.535211 0.918367
9 MBG A2G 0.535211 0.918367
10 NAG GAL 0.528571 0.957447
11 GAL NAG 0.528571 0.957447
12 NGA GAL 0.527778 0.897959
13 NAG NGA 0.521127 0.938776
14 NAG MBG 0.521127 0.918367
15 NAG A2G 0.521127 0.938776
16 CTO 0.513514 0.959184
17 NAG NAG NDG NAG 0.513514 0.959184
18 NAG NAG NAG NAG NAG NAG NAG NAG 0.513514 0.959184
19 NAG NAG NDG 0.513514 0.959184
20 NAG NAG NAG NAG NAG 0.513514 0.959184
21 NAG NDG 0.513514 0.849057
22 NDG NAG NAG 0.513514 0.959184
23 NDG NAG NAG NAG 0.513514 0.959184
24 NAG NAG NAG NAG NAG NAG 0.513514 0.959184
25 NAG NAG 0.513514 0.849057
26 NDG NAG NAG NDG 0.513514 0.959184
27 NAG NAG NAG NDG 0.513514 0.959184
28 NAG NAG NAG NAG NDG 0.513514 0.959184
29 NGA GAL BGC 0.513158 0.957447
30 GN1 0.5 0.785714
31 NGT NAG 0.5 0.779661
32 NG1 0.5 0.785714
33 3QL 0.493506 0.867925
34 NAG GAL NAG 0.4875 0.938776
35 NAG GAL BGC 0.4875 0.957447
36 NAG NAG NAG NAG 0.4875 0.886792
37 NAG NAG NAG 0.4875 0.886792
38 GAL NGA A2G 0.480519 0.938776
39 A2G GAL FUC 0.475 0.9375
40 NGA GAL FUC 0.475 0.9375
41 FUC GAL A2G 0.475 0.9375
42 A2G GLA FUC 0.475 0.9375
43 FUC GLA A2G 0.475 0.9375
44 DLD 0.46988 0.779661
45 NAG NM9 0.469136 0.921569
46 NAG MAN BMA 0.468354 0.957447
47 TNR 0.465753 0.862745
48 NAG NAG NGT 0.465116 0.79661
49 3YW 0.464789 0.875
50 Z4S NAG NAG 0.464286 0.886792
51 NAG MAN MMA 0.4625 0.918367
52 NGA GLA GAL BGC 0.458824 0.957447
53 NAG AMU 0.457831 0.94
54 NAG MUB 0.457831 0.94
55 MAN MAN NAG 0.451219 0.918367
56 6Y2 0.448276 0.734375
57 NOJ NAG NAG 0.447059 0.821429
58 NOJ NAG NAG NAG 0.447059 0.839286
59 GYU 0.445946 0.77193
60 NAG MAN MAN 0.445783 0.957447
61 AH0 NAG 0.440476 0.87037
62 AO3 0.434783 0.723077
63 NAA NAA AMI 0.434783 0.723077
64 FUC BGC GAL NAG 0.433333 0.9375
65 HD4 0.432099 0.775862
66 BMA Z4Y NAG 0.431818 0.9375
67 LEC NGA 0.431818 0.734375
68 LEC 0.43038 0.714286
69 6ZC 0.43038 0.714286
70 BGC FUC GAL FUC A2G 0.428571 0.958333
71 GLC FUC GAL FUC A2G 0.428571 0.958333
72 MA8 0.428571 0.811321
73 GUM 0.425532 0.839286
74 FUC GAL NAG A2G 0.423913 0.959184
75 A2G GAL BGC FUC 0.423913 0.9375
76 A2G GAL NAG FUC 0.423913 0.959184
77 GAL LOG 0.423077 0.807018
78 BGA 0.419355 0.821429
79 8VZ 0.418919 0.92
80 NDG GAL 0.418919 0.957447
81 GAL NDG 0.418919 0.957447
82 NLC 0.418919 0.957447
83 MMA MAN NAG MAN NAG NAG 0.417582 0.94
84 NAG AMU NAG AMV 0.417582 0.921569
85 FHY 0.417582 0.886792
86 UMG 0.416667 0.839286
87 NAG AH0 0.41573 0.87037
88 SN5 SN5 0.415584 0.773585
89 FUC GAL NAG A2G FUC 0.414894 0.959184
90 NAG GAL FUC FUC A2G 0.414894 0.959184
91 GAL NAG MAN 0.414634 0.957447
92 3PV 0.413043 0.865385
93 NAG BDP NAG BDP NAG BDP NAG 0.413043 0.94
94 GAL NAG GAL 0.411765 0.918367
95 NAG MAN MAN MAN NAG 0.411111 0.938776
96 57S 0.409639 0.775862
97 GDL 0.409091 0.893617
98 NAG NAG BMA 0.406977 0.867925
99 NAG A2G GAL 0.406977 0.938776
100 NAG NDG BMA 0.406977 0.867925
101 NDG 0.40625 0.851064
102 NAG 0.40625 0.851064
103 HSQ 0.40625 0.851064
104 NGA 0.40625 0.851064
105 BM3 0.40625 0.851064
106 A2G 0.40625 0.851064
107 GYT 0.402439 0.79661
108 GAL A2G 0.4 0.957447
109 A2G GAL 0.4 0.957447
110 GAL NGA 0.4 0.957447
111 GAL MGC 0.4 0.918367
Ligand no: 2; Ligand: NAG MAN MAN MAN NAG; Similar ligands found: 145
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG MAN MAN MAN NAG 1 1
2 NAG MAN BMA MAN NAG GAL 0.847059 1
3 NAG MAN MAN 0.779221 0.9375
4 NAG MAN BMA 0.773333 0.9375
5 NAG BMA NAG MAN MAN NAG NAG 0.691489 0.979592
6 BMA Z4Y NAG 0.682353 0.918367
7 BMA MAN MAN MAN MAN 0.670886 0.6875
8 NAG MAN BMA NDG MAN NAG GAL 0.663265 0.979592
9 NAG NAG BMA MAN MAN NAG GAL NAG 0.656566 0.979592
10 NAG NAG BMA MAN MAN NAG NAG 0.643564 0.90566
11 MMA MAN NAG MAN NAG NAG 0.640449 0.96
12 NAG GAL 0.631579 0.9375
13 GAL NAG 0.631579 0.9375
14 WZ5 0.623656 0.938776
15 NAG MAN MMA 0.614458 0.938776
16 MAN BMA NAG NAG MAN NAG GAL GAL 0.612245 0.979592
17 NAG MAN MAN MAN NAG GAL NAG GAL 0.612245 0.979592
18 MAN MAN MAN MAN MAN MAN MAN 0.609195 0.6875
19 MAN MAN NAG 0.6 0.9
20 M5G 0.592233 1
21 GAL NGA A2G 0.578313 1
22 NAG NAG BMA MAN NAG 0.574257 0.90566
23 ASN NAG NAG BMA MAN MAN NAG NAG 0.567568 0.872727
24 FUC C4W NAG BMA MAN MAN NAG NAG 0.557522 0.923077
25 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.551402 1
26 WZ4 0.542056 0.884615
27 NDG NAG 0.52439 1
28 NAG GDL 0.52439 1
29 CBS 0.52439 1
30 CBS CBS 0.52439 1
31 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.509434 0.865385
32 FUC C4W NAG BMA MAN NAG 0.508929 0.923077
33 FUC C4W NAG BMA MAN MAN NAG 0.508475 0.923077
34 NAG NGA 0.506024 1
35 NAG A2G 0.506024 1
36 NAG NAG NDG 0.5 0.979592
37 NAG NAG NAG NAG NAG NAG 0.5 0.979592
38 NAG NAG NAG NAG NAG NAG NAG NAG 0.5 0.979592
39 NDG NAG NAG 0.5 0.979592
40 NAG NAG NAG NDG 0.5 0.979592
41 CTO 0.5 0.979592
42 NDG NAG NAG NAG 0.5 0.979592
43 NDG NAG NAG NDG 0.5 0.979592
44 NGA GAL BGC 0.5 0.9375
45 NAG NAG NAG NAG NAG 0.5 0.979592
46 NAG NAG NAG NAG NDG 0.5 0.979592
47 NAG NAG NDG NAG 0.5 0.979592
48 3PV 0.5 0.884615
49 MAN MAN MAN BMA MAN MAN MAN 0.494845 0.693878
50 NAG GAL BGC 0.494505 0.9375
51 NAG GAL NAG 0.494505 1
52 NGA GAL 0.494118 0.88
53 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.490385 0.9375
54 FUC GAL NAG GAL FUC 0.489796 0.938776
55 NAG MBG 0.488095 0.938776
56 NAG NAG FUL BMA MAN MAN NAG GAL 0.487179 0.90566
57 NAG NAG BMA MAN MAN MAN MAN 0.486726 0.923077
58 BGC FUC GAL FUC A2G 0.484848 0.938776
59 GLC FUC GAL FUC A2G 0.484848 0.938776
60 NGA GLA GAL BGC 0.484211 0.9375
61 NAG A2G GAL 0.483871 1
62 A2G GAL FUC 0.483516 0.958333
63 MAN MAN MAN BMA MAN 0.483516 0.6875
64 FUC GAL A2G 0.483516 0.958333
65 FUC GLA A2G 0.483516 0.958333
66 NGA GAL FUC 0.483516 0.958333
67 A2G GLA FUC 0.483516 0.958333
68 A2G MBG 0.482353 0.938776
69 MBG A2G 0.482353 0.938776
70 NAG GAL GAL NAG GAL 0.478723 1
71 FUC BGC GAL NAG 0.474747 0.958333
72 BMA MAN MAN MAN 0.46988 0.6875
73 NAG NDG 0.465909 0.903846
74 NAG NAG 0.465909 0.903846
75 A2G GAL BGC FUC 0.465347 0.958333
76 A2G GAL NAG FUC 0.465347 0.979592
77 FUC GAL NAG A2G 0.465347 0.979592
78 MAN BMA MAN 0.464286 0.6875
79 NAG NAG NAG 0.462366 0.90566
80 NAG NAG NAG NAG 0.462366 0.90566
81 MAN MAN MAN MAN MAN MAN MAN MAN 0.460784 0.611111
82 NAG AMU 0.452632 0.96
83 NAG MUB 0.452632 0.96
84 3QL 0.450549 0.923077
85 NAG NAG BMA MAN MAN 0.447619 1
86 NDG GAL FUC 0.44086 0.958333
87 FUC GAL NDG 0.44086 0.958333
88 DR2 0.44086 0.958333
89 FUC GAL NAG 0.44086 0.958333
90 NAG GAL FUC 0.44086 0.958333
91 FUL GAL NAG 0.44086 0.958333
92 GAL NAG FUC 0.44086 0.958333
93 NAG GAL 2NA 0.440367 0.833333
94 AH0 NAG 0.4375 0.888889
95 DR3 0.43617 0.958333
96 MAN BMA MAN MAN MAN 0.433333 0.6875
97 M5S 0.433333 0.6875
98 DLD 0.43299 0.827586
99 AML MAN MAN MAN MAN MAN MAN MAN MAN 0.432692 0.62963
100 GAL NAG MAN 0.430108 0.9375
101 NAG NAG NGT 0.43 0.813559
102 6Y2 0.43 0.75
103 GLC GAL NAG GAL 0.428571 0.9375
104 NOJ NAG NAG 0.428571 0.872727
105 FUC GAL NAG A2G FUC 0.428571 0.979592
106 NAG GAL FUC FUC A2G 0.428571 0.979592
107 Z4S NAG NAG 0.428571 0.90566
108 LAT NAG GAL 0.428571 0.9375
109 NOJ NAG NAG NAG 0.428571 0.857143
110 NGT NAG 0.427083 0.79661
111 GLC GAL NAG GAL FUC A2G 0.424779 0.979592
112 A2G GAL NAG FUC GAL GLC 0.424779 0.979592
113 GLC NAG GAL GAL FUC 0.424528 0.958333
114 GAL GLC NAG GAL FUC 0.424528 0.958333
115 FUC GAL NAG GAL BGC 0.424528 0.958333
116 BGA 0.419048 0.807018
117 MAG 0.417722 0.877551
118 2F8 0.417722 0.877551
119 NAG AMU NAG AMV 0.417476 0.941176
120 FHY 0.417476 0.90566
121 NAG NM9 0.416667 0.941176
122 NAG AH0 0.415842 0.888889
123 LEC NGA 0.415842 0.75
124 NAG BMA MAN MAN MAN MAN MAN 0.414141 0.686275
125 NAG BDP NAG BDP NAG BDP NAG 0.413462 0.96
126 FUC GAL NDG FUC 0.412371 0.938776
127 FUC NDG GAL FUC 0.412371 0.938776
128 GAL NAG FUC FUC 0.412371 0.938776
129 BCW 0.412371 0.938776
130 GAL NDG FUC FUC 0.412371 0.938776
131 FUC GAL NAG FUC 0.412371 0.938776
132 BDZ 0.412371 0.938776
133 GAL BGC NAG GAL 0.412371 0.9375
134 FUC NAG GAL FUC 0.412371 0.938776
135 NAG MAN 0.411111 0.938776
136 FUC BGC GAL NAG GAL 0.407407 0.958333
137 3YW 0.406977 0.857143
138 GLA NAG GAL FUC 0.405941 0.958333
139 GAL NAG GAL FUC 0.405941 0.958333
140 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.40566 1
141 1GN ACY GAL ACY 1GN BGC GAL BGC 0.40566 1
142 NAG BMA MAN MAN MAN MAN 0.40566 0.9375
143 NAG GAL GAL NAG 0.40404 1
144 GAL NAG GAL NAG GAL NAG 0.40404 0.979592
145 SN5 SN5 0.4 0.826923
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2AR6; Ligand: NAG MAN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2ar6.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2AR6; Ligand: NAG MAN MAN MAN NAG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2ar6.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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