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Receptor
PDB id Resolution Class Description Source Keywords
4U36 1.4 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF A SEED LECTIN FROM VATAIREA MACROCARPA WITH TN-ANTIGEN VATAIREA MACROCARPA LECTIN LEGUME DALBERGIEAE TN-ANTIGEN SUGAR BINDING PROTE
Ref.: HIGH-RESOLUTION STRUCTURE OF A NEW TN ANTIGEN-BINDI FROM VATAIREA MACROCARPA AND A COMPARATIVE ANALYSIS TN-BINDING LEGUME LECTINS. INT.J.BIOCHEM.CELL BIOL. V. 59C 103 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:302;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
SO4 A:305;
A:307;
A:304;
A:306;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
CIT A:308;
Invalid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
MN A:301;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
TNR A:303;
Valid;
none;
submit data
308.285 C11 H20 N2 O8 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4U36 1.4 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF A SEED LECTIN FROM VATAIREA MACROCARPA WITH TN-ANTIGEN VATAIREA MACROCARPA LECTIN LEGUME DALBERGIEAE TN-ANTIGEN SUGAR BINDING PROTE
Ref.: HIGH-RESOLUTION STRUCTURE OF A NEW TN ANTIGEN-BINDI FROM VATAIREA MACROCARPA AND A COMPARATIVE ANALYSIS TN-BINDING LEGUME LECTINS. INT.J.BIOCHEM.CELL BIOL. V. 59C 103 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 4WV8 - LBT C12 H22 O11 C([C@@H]1[....
2 4U2A - A2G C8 H15 N O6 CC(=O)N[C@....
3 4U36 - TNR C11 H20 N2 O8 CC(=O)N[C@....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 1FNZ - A2G C8 H15 N O6 CC(=O)N[C@....
2 5KXE Kd = 5.45 uM 6Y2 C22 H31 N3 O13 CC(=O)N[C@....
3 5KXB - NGA C8 H15 N O6 CC(=O)N[C@....
4 4WV8 - LBT C12 H22 O11 C([C@@H]1[....
5 4U2A - A2G C8 H15 N O6 CC(=O)N[C@....
6 4U36 - TNR C11 H20 N2 O8 CC(=O)N[C@....
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: TNR; Similar ligands found: 71
No: Ligand ECFP6 Tc MDL keys Tc
1 TNR 1 1
2 3YW 0.683333 0.895833
3 MAG 0.559322 0.84
4 2F8 0.559322 0.84
5 NG1 0.548387 0.741379
6 GN1 0.548387 0.741379
7 ACA SER SER VAL GLY A2G 0.5 0.90566
8 ACE SER SER VAL GLY A2G 0.5 0.886792
9 NAG GAL 0.485714 0.86
10 GAL NAG 0.485714 0.86
11 NAG NGA 0.478873 0.882353
12 NAG A2G 0.478873 0.882353
13 NAG MBG 0.478873 0.826923
14 NAG A2G GAL 0.475 0.882353
15 A2G MBG 0.472222 0.826923
16 MBG A2G 0.472222 0.826923
17 NAG MAN 0.465753 0.862745
18 GYU 0.464789 0.854545
19 57S 0.461538 0.762712
20 NAG GDL 0.458333 0.882353
21 CBS CBS 0.458333 0.882353
22 NDG NAG 0.458333 0.882353
23 CBS 0.458333 0.882353
24 NAG NM9 0.45 0.867925
25 HD4 0.448718 0.762712
26 MA8 0.445946 0.901961
27 NGA GAL 0.445946 0.843137
28 GAL NGA A2G 0.441558 0.882353
29 NAG NAG NAG NAG NDG 0.434211 0.865385
30 NAG NAG NAG NAG NAG 0.434211 0.865385
31 NAG NAG NDG NAG 0.434211 0.865385
32 NAG NAG NAG NAG NAG NAG 0.434211 0.865385
33 NAG NAG NAG NDG 0.434211 0.865385
34 CTO 0.434211 0.865385
35 NAG NAG NDG 0.434211 0.865385
36 NAG NAG NAG NAG NAG NAG NAG NAG 0.434211 0.865385
37 NDG NAG NAG NDG 0.434211 0.865385
38 NDG NAG NAG NAG 0.434211 0.865385
39 NAG NAG 0.434211 0.867925
40 NAG NDG 0.434211 0.867925
41 NDG NAG NAG 0.434211 0.865385
42 NAG MAN BMA 0.43038 0.86
43 LEC 0.428571 0.676923
44 6ZC 0.428571 0.676923
45 NGA 0.42623 0.833333
46 BM3 0.42623 0.833333
47 HSQ 0.42623 0.833333
48 A2G 0.42623 0.833333
49 NDG 0.42623 0.833333
50 NAG 0.42623 0.833333
51 NGA SER GAL 0.425 0.941176
52 NAG MAN MMA 0.425 0.826923
53 A2G SER GAL 0.425 0.941176
54 GAL TNR 0.425 0.941176
55 GAL SER A2G 0.425 0.941176
56 NAG MUB 0.421687 0.849057
57 NAG AMU 0.421687 0.849057
58 A2G GLA FUC 0.419753 0.843137
59 FUC GLA A2G 0.419753 0.843137
60 FUC GAL A2G 0.419753 0.843137
61 A2G GAL FUC 0.419753 0.843137
62 NGA GAL FUC 0.419753 0.843137
63 3QL 0.417722 0.818182
64 GYT 0.417722 0.783333
65 NGA GAL BGC 0.417722 0.86
66 DLD 0.416667 0.766667
67 SNG 0.415385 0.769231
68 NAG MAN MAN 0.409639 0.86
69 THR NGA GAL NAG 0.408602 0.867925
70 AH0 NAG 0.404762 0.789474
71 NAG AMU NAG AMV 0.4 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4U36; Ligand: TNR; Similar sites found with APoc: 111
This union binding pocket(no: 1) in the query (biounit: 4u36.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 5LU5 M7P None
2 5BSZ SAH 0.833333
3 2FK8 SAM 1.66667
4 1TPY SAH 1.66667
5 4O0L NDP 1.66667
6 5E1M SAH 2.08333
7 4BMX ADE 2.08333
8 3GFB NAD 2.08333
9 4FFS BIG 2.09205
10 6BQ6 TER 2.5
11 4PNE SAH 2.5
12 3CGB FAD 2.5
13 2ZC0 PMP 2.5
14 2J5V PCA 2.5
15 3KV8 FAH 2.8777
16 3FPZ AHZ 2.91667
17 3IAE D7K 2.91667
18 4I4Z 2NE 2.91667
19 5I34 GDP 2.91667
20 5EB4 FAD 3.33333
21 1UAY ADN 3.33333
22 4NEC SAH 3.33333
23 6FA4 GNP 3.46821
24 4IWN GEK 3.49345
25 3P2E SAH 3.55556
26 6BVL GNP 3.59281
27 6D59 GNP 3.59281
28 6BVJ GNP 3.59281
29 6BVI GNP 3.59281
30 5IXB LGA 3.7037
31 3OND ADN 3.75
32 3OND NAD 3.75
33 5GM1 SAH 3.75
34 5F8F SFG 3.75
35 5X1M THG 4.16667
36 5X1M DHB 4.16667
37 1X1T NAD 4.16667
38 3GUZ PAF 4.54545
39 5WP4 SAH 4.58333
40 2UYT ADP 4.58333
41 2UYT LRH 4.58333
42 4WKC BIG 4.58333
43 2NP9 YE1 5
44 1V8B NAD 5
45 3MKH FAD 5
46 3LL5 ADP 5
47 3LL5 IPE 5
48 6F3M NAD 5
49 1H74 ILE 5
50 2C6Q NDP 5.41667
51 1LUA NAP 5.41667
52 1IYK MIM 5.41667
53 5WP5 SAH 5.41667
54 2C6Q IMP 5.41667
55 4HEQ FMN 5.47945
56 6EBQ FMN 5.625
57 2GUE NAG 5.7377
58 2HYR BGC GLC 5.7377
59 2GUD BMA 5.7377
60 2GUD MAN 5.7377
61 2GUC MAN 5.7377
62 2HYQ MAN MAN 5.7377
63 2NU5 NAG 5.7377
64 2NUO BGC 5.7377
65 2BES RES 5.81395
66 1S16 ANP 5.83333
67 3LCC SAH 5.95745
68 2C5L GTP 5.98291
69 1L1E SAH 6.25
70 5M67 NAD 6.25
71 4WKB TDI 6.25
72 1XL8 OCB 6.25
73 4BMO FMN 6.66667
74 1KPG SAH 6.66667
75 1KPH SAH 6.66667
76 3HQP ATP 6.66667
77 2XOC ADE 6.66667
78 3HQP OXL 6.66667
79 1KOJ PAN 6.66667
80 2DFV NAD 6.66667
81 5GSN FAD 7.08333
82 5GSN MMZ 7.08333
83 5O2T GSP 7.48663
84 2C42 TPP 7.5
85 2C42 PYR 7.5
86 1ZOS MTM 8.26087
87 5U3B 7TD 8.33333
88 5F52 ASP 8.33333
89 3M1I GTP 8.75
90 5LXT ACP 9.16667
91 2X7J TPP 9.16667
92 3N39 FMN 9.58333
93 2CDU FAD 9.58333
94 2I7C AAT 9.58333
95 2PT9 S4M 9.58333
96 4OSP 2V4 9.58333
97 3ABI NAD 10
98 5TQZ GLC 10
99 3VPB ADP 10.4167
100 1IIM TTP 11.6667
101 1F2U ATP 12.1622
102 4XF6 LIP 12.5
103 4XF6 ADP 12.5
104 4XF6 INS 12.5
105 4XDA RIB 13.75
106 4XDA ADP 13.75
107 5ODQ 9SB 13.75
108 1NBU PH2 14.2857
109 4XOI GTP 17.2222
110 2G50 PYR 20.4167
111 1RLJ FMN 21.5827
Pocket No.: 2; Query (leader) PDB : 4U36; Ligand: TNR; 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: 4u36.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4U36; Ligand: TNR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4u36.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4U36; Ligand: TNR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4u36.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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