Receptor
PDB id Resolution Class Description Source Keywords
4KMB 2 Å NON-ENZYME: BINDING COMPLEX OF 4'-SULFO-LEWIS-X WITH A SELECTIN-LIKE MUTANT OF MANNOSE-BINDING PROTEIN A RATTUS NORVEGICUS LECTIN
Ref.: STRUCTURE OF A SELECTIN-LIKE MUTANT OF MANNOSE-BINDING PROTEIN COMPLEXED WITH SIALYLATED AND SULFATED LEWIS(X) OLIGOSACCHARIDES. BIOCHEMISTRY V. 36 979 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA 1:1;
1:2;
1:3;
1:4;
1:5;
2:1;
2:2;
2:3;
3:1;
3:2;
3:3;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
CL 1:6;
2:4;
3:4;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
FUC 2:222;
3:222;
Invalid;
Invalid;
none;
none;
submit data
164.156 C6 H12 O5 C[C@H...
G4S MAG FUC 1:222;
3:223;
Valid;
Valid;
none;
none;
submit data
622.574 n/a [S+2]...
ZN 1:7;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1BCJ 2.1 Å NON-ENZYME: BINDING MANNOSE-BINDING PROTEIN-A MUTANT (QPDWGHV) COMPLEXED WITH N- ACETYL-D-GALACTOSAMINE RATTUS NORVEGICUS LECTIN C-TYPE LECTIN CALCIUM-BINDING PROTEIN
Ref.: MECHANISM OF N-ACETYLGALACTOSAMINE BINDING TO A C-TYPE ANIMAL LECTIN CARBOHYDRATE-RECOGNITION DOMAIN. J.BIOL.CHEM. V. 273 19502 1998
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 1AFB - NGA C8 H15 N O6 CC(=O)N[C@....
2 1KWW - MFU C7 H14 O5 C[C@H]1[C@....
3 1KX0 - MAN MAN n/a n/a
4 1KWY - MAN MAN n/a n/a
5 1FIH - NGA C8 H15 N O6 CC(=O)N[C@....
6 4KMB - G4S MAG FUC n/a n/a
7 1BCH - NGA C8 H15 N O6 CC(=O)N[C@....
8 1KWV - NAG C8 H15 N O6 CC(=O)N[C@....
9 1BCJ Kd = 0.2 mM NGA C8 H15 N O6 CC(=O)N[C@....
10 1KWX - MFB C7 H14 O5 C[C@H]1[C@....
11 1KWU - MMA C7 H14 O6 CO[C@@H]1[....
12 1KWZ - MAN MAN n/a n/a
13 1AFA - MBG C7 H14 O6 CO[C@H]1[C....
14 3KMB - FUC C6 H12 O5 C[C@H]1[C@....
15 2KMB - SIA GAL MAG FUC n/a n/a
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 2MSB Ki = 1.3 mM NAG BMA MAN MAN MAN MAN MAN n/a n/a
2 1KWY - MAN MAN n/a n/a
3 1FIH - NGA C8 H15 N O6 CC(=O)N[C@....
4 4KMB - G4S MAG FUC n/a n/a
5 1BCH - NGA C8 H15 N O6 CC(=O)N[C@....
6 1KWV - NAG C8 H15 N O6 CC(=O)N[C@....
7 1KWU - MMA C7 H14 O6 CO[C@@H]1[....
8 1KWZ - MAN MAN n/a n/a
9 1AFA - MBG C7 H14 O6 CO[C@H]1[C....
10 3KMB - FUC C6 H12 O5 C[C@H]1[C@....
11 2KMB - SIA GAL MAG FUC n/a n/a
12 1KZD - NAG C8 H15 N O6 CC(=O)N[C@....
13 1RDI Ki = 8.8 mM MFU C7 H14 O5 C[C@H]1[C@....
14 1RDL Ki = 5.7 mM MMA C7 H14 O6 CO[C@@H]1[....
15 1KZC - MAN C6 H12 O6 C([C@@H]1[....
16 1KZA - MAN C6 H12 O6 C([C@@H]1[....
17 1KZE - MAN C6 H12 O6 C([C@@H]1[....
18 1RDN Ki = 14.4 mM NDG C8 H15 N O6 CC(=O)N[C@....
19 1RDK Ki = 114 mM GAL C6 H12 O6 C([C@@H]1[....
20 1KZB - MAN C6 H12 O6 C([C@@H]1[....
21 1RDJ Ki = 21.7 mM MFB C7 H14 O5 C[C@H]1[C@....
22 1RDM Ki = 5.7 mM MMA C7 H14 O6 CO[C@@H]1[....
50% Homology Family (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 3IKR - MAN C6 H12 O6 C([C@@H]1[....
2 1PWB - GLC C6 H12 O6 C([C@@H]1[....
3 3IKQ - MAN C6 H12 O6 C([C@@H]1[....
4 3IKP - IPD C6 H11 O9 P [C@H]1([C@....
5 3IKN - GAL C6 H12 O6 C([C@@H]1[....
6 2MSB Ki = 1.3 mM NAG BMA MAN MAN MAN MAN MAN n/a n/a
7 4DN8 - BMA C6 H12 O6 C([C@@H]1[....
8 1AFB - NGA C8 H15 N O6 CC(=O)N[C@....
9 1KWW - MFU C7 H14 O5 C[C@H]1[C@....
10 1KX0 - MAN MAN n/a n/a
11 1KWY - MAN MAN n/a n/a
12 1FIH - NGA C8 H15 N O6 CC(=O)N[C@....
13 4KMB - G4S MAG FUC n/a n/a
14 1BCH - NGA C8 H15 N O6 CC(=O)N[C@....
15 1KWV - NAG C8 H15 N O6 CC(=O)N[C@....
16 1KWX - MFB C7 H14 O5 C[C@H]1[C@....
17 1KWU - MMA C7 H14 O6 CO[C@@H]1[....
18 1KWZ - MAN MAN n/a n/a
19 1AFA - MBG C7 H14 O6 CO[C@H]1[C....
20 3KMB - FUC C6 H12 O5 C[C@H]1[C@....
21 2KMB - SIA GAL MAG FUC n/a n/a
22 2RIA ic50 = 2.7 mM 289 C7 H14 O7 C([C@H]([C....
23 3G81 - MMA C7 H14 O6 CO[C@@H]1[....
24 2ORJ - BM3 C8 H15 N O6 CC(=O)N[C@....
25 2GGX ic50 = 0.32 mM NPJ C18 H25 N O13 c1cc(ccc1[....
26 2RIE - 293 C7 H14 O6 C1[C@H]([C....
27 2RIC - GMH GMH n/a n/a
28 3G84 - MAN MAN n/a n/a
29 2ORK ic50 = 1.4 mM IPD C6 H11 O9 P [C@H]1([C@....
30 2OS9 - INS C6 H12 O6 C1(C(C(C(C....
31 2GGU ic50 = 0.94 mM MLR C18 H32 O16 C([C@@H]1[....
32 3G83 - MAN MAN n/a n/a
33 2RID ic50 = 1.7 mM 291 C11 H19 N O8 C=CCO[C@@H....
34 1KZD - NAG C8 H15 N O6 CC(=O)N[C@....
35 1RDI Ki = 8.8 mM MFU C7 H14 O5 C[C@H]1[C@....
36 1RDL Ki = 5.7 mM MMA C7 H14 O6 CO[C@@H]1[....
37 1KZC - MAN C6 H12 O6 C([C@@H]1[....
38 1KZA - MAN C6 H12 O6 C([C@@H]1[....
39 1RDK Ki = 114 mM GAL C6 H12 O6 C([C@@H]1[....
40 1KZB - MAN C6 H12 O6 C([C@@H]1[....
41 1RDJ Ki = 21.7 mM MFB C7 H14 O5 C[C@H]1[C@....
42 1RDM Ki = 5.7 mM MMA C7 H14 O6 CO[C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: G4S MAG FUC; Similar ligands found: 53
No: Ligand ECFP6 Tc MDL keys Tc
1 G4S MAG FUC 1 1
2 SGA MAG FUC 0.765432 0.967742
3 MAG FUC GAL 0.736842 0.758065
4 FUC GAL MAG FUC 0.679012 0.758065
5 FUC NAG GAL 0.552941 0.725806
6 GAL NAG FUC 0.552941 0.725806
7 GAL NDG FUC 0.552941 0.725806
8 FUC NDG GAL 0.552941 0.725806
9 GLA NAG GAL FUC 0.532609 0.725806
10 GAL NAG GAL FUC 0.532609 0.725806
11 FUC NDG GAL FUC 0.511111 0.741935
12 FUC NAG GAL FUC 0.511111 0.741935
13 BDZ 0.511111 0.741935
14 FUC GAL NAG FUC 0.511111 0.741935
15 BCW 0.511111 0.741935
16 GAL NDG FUC FUC 0.511111 0.741935
17 FUC GAL NDG FUC 0.511111 0.741935
18 GAL NAG FUC FUC 0.511111 0.741935
19 FUC NAG GLA GAL 0.510417 0.714286
20 FUC GAL NAG GAL FUC 0.494845 0.741935
21 SIA GAL MAG FUC 0.491228 0.738462
22 GLC GAL NAG GAL FUC FUC 0.480769 0.741935
23 BGC GAL NAG GAL FUC FUC 0.480769 0.741935
24 FUC GAL NAG NON FUC 0.471154 0.681159
25 FUC NAG 0.464286 0.709677
26 NAG FUC 0.464286 0.721311
27 GAL MGC 0.457831 0.741935
28 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.447619 0.734375
29 NAG GAL FUC FUC A2G 0.446602 0.71875
30 FUC GAL NAG A2G FUC 0.446602 0.71875
31 FUC GAL NAG 0.445652 0.725806
32 FUC GAL NDG 0.445652 0.725806
33 FUL GAL NAG 0.445652 0.725806
34 NDG GAL FUC 0.445652 0.725806
35 DR2 0.445652 0.725806
36 DR3 0.44086 0.725806
37 NAG GAL FUC 0.44086 0.725806
38 ASG IDR IDR ASG 0.428571 0.952381
39 A2G GAL BGC FUC 0.427184 0.725806
40 A2G GLA FUC 0.425532 0.725806
41 FUC GLA A2G 0.425532 0.725806
42 FUC GL0 A2G 0.425532 0.725806
43 A2G GAL FUC 0.425532 0.725806
44 NGA GAL FUC 0.425532 0.725806
45 FUC GAL A2G 0.425532 0.725806
46 FUC BGC GAL NAG 0.421569 0.725806
47 BGC FUC GAL FUC A2G 0.417476 0.741935
48 GLC FUC GAL FUC A2G 0.417476 0.741935
49 FUC GAL NAG GAL BGC 0.415094 0.725806
50 FUC BGC GAL NAG GAL 0.411215 0.725806
51 NGA GC4 SO4 0.40404 0.890625
52 ASG GCD 0.40404 0.890625
53 FUC NAG T45 0.4 0.628205
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1BCJ; Ligand: NGA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1bcj.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1BCJ; Ligand: NGA; Similar sites found: 13
This union binding pocket(no: 2) in the query (biounit: 1bcj.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3V91 UPG 0.03695 0.41756 1.2987
2 1POC GEL 0.01637 0.43005 2.98507
3 3DDC GNP 0.03678 0.42191 4.54545
4 1TO9 HMH 0.02281 0.40335 5.84416
5 4TSK NDP 0.03614 0.44856 7.79221
6 3Q9T FAY 0.04983 0.42743 7.79221
7 4LWA Q13 0.03694 0.43591 8.44156
8 3ATY FMN 0.02494 0.40289 10.3896
9 4C9G CXT 0.01422 0.40676 11.039
10 1G1T SIA GAL MAG FUC 0.003657 0.43825 33.1169
11 5KTI TRE 6X6 0.00000551 0.49255 34.2282
12 5JQ1 ZPF 0.0000001855 0.56896 38.6207
13 2VUZ NAG BMA NAG MAN MAN NAG NAG 0.00002109 0.5453 41.8605
Pocket No.: 3; Query (leader) PDB : 1BCJ; Ligand: NGA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1bcj.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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