Receptor
PDB id Resolution Class Description Source Keywords
5T5J 1.35 Å NON-ENZYME: BINDING LECTIN FROM BAUHINIA FORFICATA IN COMPLEX WITH TN-PEPTIDE BAUHINIA FORFICATA LEGUME LECTIN CONCANAVALIN A GALNAC-SPECIFIC LIGAND-FREEBINDING PROTEIN
Ref.: STRUCTURAL ANALYSIS AND UNIQUE MOLECULAR RECOGNITIO PROPERTIES OF A BAUHINIA FORFICATA LECTIN THAT INHI CANCER CELL GROWTH. FEBS J. V. 284 429 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:301;
B:302;
A:302;
B:301;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
EDO A:304;
A:303;
A:307;
A:305;
B:303;
A:306;
B:304;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
ACA SER SER VAL GLY A2G B:101;
A:100;
Valid;
Valid;
none;
none;
Kd = 0.73 nM
649.719 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5T52 1.7 Å NON-ENZYME: BINDING LECTIN FROM BAUHINIA FORFICATA IN COMPLEX WITH GALNAC BAUHINIA FORFICATA LEGUME LECTIN CONCANAVALIN A GALNAC-SPECIFIC LIGAND-FREEBINDING PROTEIN
Ref.: STRUCTURAL ANALYSIS AND UNIQUE MOLECULAR RECOGNITIO PROPERTIES OF A BAUHINIA FORFICATA LECTIN THAT INHI CANCER CELL GROWTH. FEBS J. V. 284 429 2017
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 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
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 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
50% Homology Family (59)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 5T54 Kd = 0.87 nM A2G GLA FUC n/a n/a
2 5T5J Kd = 0.73 nM ACA SER SER VAL GLY A2G n/a n/a
3 5T52 Kd = 0.54 nM NGA C8 H15 N O6 CC(=O)N[C@....
4 5T5L Kd = 0.73 nM ACE SER SER VAL GLY A2G n/a n/a
5 5T5P Kd = 0.71 nM ACE SER THR VAL GLY A2G n/a n/a
6 1FNZ - A2G C8 H15 N O6 CC(=O)N[C@....
7 1S1A - MAN MMA n/a n/a
8 2ARB Ka = 26000 M^-1 NAG MAN n/a n/a
9 1N3Q - GLC BDF n/a n/a
10 2AR6 Ka = 63000 M^-1 NAG MAN MAN MAN NAG n/a n/a
11 1N3O - GYP C7 H14 O6 CO[C@@H]1[....
12 1N3P - GLC FRU n/a n/a
13 2ARX - MAN MAN n/a n/a
14 2ARE Ka = 1900 M^-1 MAN C6 H12 O6 C([C@@H]1[....
15 1LED - FUC GAL MAG FUC n/a n/a
16 1GSL - FUC GAL MAG FUC n/a n/a
17 1V00 - LAT C12 H22 O11 C([C@@H]1[....
18 3N3H - CIT C6 H8 O7 C(C(=O)O)C....
19 3N36 - GLA C6 H12 O6 C([C@@H]1[....
20 1AX0 Ka = 1340 M^-1 A2G C8 H15 N O6 CC(=O)N[C@....
21 1UZY - GAL BGC n/a n/a
22 1LTE - BGC GAL n/a n/a
23 1AX1 Ka = 1940 M^-1 BGC GAL n/a n/a
24 1AX2 Ka = 9730 M^-1 NDG GAL n/a n/a
25 1GZC Kd = 0.32 mM LAT C12 H22 O11 C([C@@H]1[....
26 3N35 - A2G C8 H15 N O6 CC(=O)N[C@....
27 1AXZ Ka = 1570 M^-1 GAL C6 H12 O6 C([C@@H]1[....
28 1GZ9 Kd = 0.31 mM FUC LAT n/a n/a
29 3ZYR Kd = 4.6 uM ASN NAG NAG BMA MAN MAN NAG NAG n/a n/a
30 3ZVX - MAN MAN MAN n/a n/a
31 5KXE Kd = 5.45 uM 6Y2 C22 H31 N3 O13 CC(=O)N[C@....
32 5KXB - NGA C8 H15 N O6 CC(=O)N[C@....
33 5KXC - 6Y2 C22 H31 N3 O13 CC(=O)N[C@....
34 5KXD - 6Y2 C22 H31 N3 O13 CC(=O)N[C@....
35 4WV8 - LBT C12 H22 O11 C([C@@H]1[....
36 4U2A - A2G C8 H15 N O6 CC(=O)N[C@....
37 4U36 - TNR C11 H20 N2 O8 CC(=O)N[C@....
38 1JXN - MFU C7 H14 O5 C[C@H]1[C@....
39 3WCS - MAN NAG GAL n/a n/a
40 3WOG - MAN NAG n/a n/a
41 5EYX - MDM C13 H24 O11 CO[C@@H]1[....
42 5EYY - MDM C13 H24 O11 CO[C@@H]1[....
43 2BQP - GLC C6 H12 O6 C([C@@H]1[....
44 5T7P - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
45 2DVA - GAL MGC n/a n/a
46 2DV9 - GAL GAL n/a n/a
47 1V6K - GAL GLC n/a n/a
48 1V6L - GAL BGC n/a n/a
49 2DVD - GAL GAL n/a n/a
50 2TEP - GAL NGA n/a n/a
51 2DVB - GAL C6 H12 O6 C([C@@H]1[....
52 1V6I - GAL GLC n/a n/a
53 2PEL Ki = 1.37 mM LAT C12 H22 O11 C([C@@H]1[....
54 1G9F - GAL NAG GAL NAG GAL n/a n/a
55 2DTW - 2GS C7 H14 O6 CO[C@@H]1[....
56 1WBL - AMG C7 H14 O6 CO[C@@H]1[....
57 2ZMK - GLA EGA n/a n/a
58 2D3S - TNR C11 H20 N2 O8 CC(=O)N[C@....
59 2FMD - MAN MAN n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACA SER SER VAL GLY A2G; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 ACA SER SER VAL GLY A2G 1 1
2 ACE SER SER VAL GLY A2G 0.778947 0.896552
3 3YW 0.428571 0.754386
4 ACE SER THR VAL GLY A2G 0.421053 0.896552
5 VAL PRO TYR SER SER ALA GLN NAG 0.415493 0.826087
6 TNR 0.401961 0.810345
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5T52; Ligand: NGA; Similar sites found: 25
This union binding pocket(no: 1) in the query (biounit: 5t52.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2B4R NAD 0.01359 0.42579 2.06612
2 2B4R AES 0.03199 0.40516 2.06612
3 1WLJ U5P 0.01369 0.41012 2.6455
4 2AF6 BRU 0.01255 0.40591 2.89256
5 3KLJ FAD 0.02209 0.41702 3.30579
6 5O4J 9KH 0.04377 0.40229 3.30579
7 5O4J SAH 0.04377 0.40229 3.30579
8 5O4J PJL 0.04449 0.40089 3.30579
9 3MWS 017 0.02098 0.41594 4.0404
10 3GGU 017 0.03114 0.40335 4.0404
11 3U7S 017 0.03016 0.4001 4.0404
12 1J0X NAD 0.03269 0.41735 4.54545
13 2NZ5 226 0.02939 0.40725 4.54545
14 3CIF NAD 0.01349 0.42219 4.95868
15 3CIF G3H 0.01935 0.42219 4.95868
16 4TXJ THM 0.01521 0.42203 4.95868
17 4YC7 GNP 0.0189 0.40589 4.97238
18 3KFL ME8 0.03022 0.40143 6.19835
19 4M0R 644 0.03426 0.41541 6.61157
20 3VV1 GAL FUC 0.004017 0.42577 6.875
21 2F5Z FAD 0.03895 0.41319 7.8125
22 2O4C NAD 0.02983 0.40791 10.7438
23 1PVC ILE SER GLU VAL 0.02843 0.4023 11.7647
24 3FMI KAP 0.01929 0.40545 13.9442
25 1SIV PSI 0.03114 0.40805 22.2222
Pocket No.: 2; Query (leader) PDB : 5T52; Ligand: A2G; Similar sites found: 25
This union binding pocket(no: 2) in the query (biounit: 5t52.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2B4R NAD 0.01208 0.42846 2.06612
2 2B4R AES 0.01508 0.42222 2.06612
3 1WLJ U5P 0.01198 0.4136 2.6455
4 1WG8 SAM 0.01546 0.41192 2.89256
5 5O4J 9KH 0.03896 0.405 3.30579
6 5O4J SAH 0.03896 0.405 3.30579
7 5DN9 NAD 0.04221 0.40211 3.30579
8 4QNW FMN 0.0231 0.4015 3.30579
9 3MWS 017 0.01887 0.41835 4.0404
10 3GGU 017 0.02811 0.40567 4.0404
11 3U7S 017 0.0275 0.40216 4.0404
12 1ICP FMN 0.03807 0.40001 4.13223
13 4MCC 21X 0.02852 0.40273 4.54545
14 3CIF NAD 0.01259 0.42374 4.95868
15 4TXJ THM 0.01937 0.41656 4.95868
16 3CIF G3H 0.03398 0.40919 4.95868
17 2PID YSA 0.02939 0.40338 4.95868
18 4YC7 GNP 0.02055 0.40406 4.97238
19 4A3U FMN 0.02385 0.4008 5.78512
20 5TDF 7A3 0.01832 0.40132 6.19835
21 4M0R 644 0.03449 0.41525 6.61157
22 3VV1 GAL FUC 0.005279 0.41771 6.875
23 2F5Z FAD 0.04413 0.41022 7.8125
24 1PVC ILE SER GLU VAL 0.03661 0.40406 11.7647
25 1SIV PSI 0.0306 0.40845 22.2222
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