Receptor
PDB id Resolution Class Description Source Keywords
2GGX 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE TRIMER NECK AND CARBOHYDRATE RECOGN DOMAIN OF HUMAN SURFACTANT PROTEIN D IN COMPLEX WITH P-NITRM ALTOSIDE HOMO SAPIENS PROTEIN-CARBOHYDRATE LIGAND COMPLEX SUGAR BINDING PROTEIN
Ref.: CONTRIBUTIONS OF PHENYLALANINE 335 TO LIGAND RECOGN HUMAN SURFACTANT PROTEIN D: RING INTERACTIONS WITH LIGANDS J.BIOL.CHEM. V. 281 18008 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:401;
A:402;
A:403;
B:401;
B:402;
B:403;
C:401;
C:402;
C:403;
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;
submit data
40.078 Ca [Ca+2...
NPJ A:700;
B:700;
C:700;
Valid;
Valid;
Valid;
none;
none;
none;
ic50 = 0.32 mM
463.39 C18 H25 N O13 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GGX 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE TRIMER NECK AND CARBOHYDRATE RECOGN DOMAIN OF HUMAN SURFACTANT PROTEIN D IN COMPLEX WITH P-NITRM ALTOSIDE HOMO SAPIENS PROTEIN-CARBOHYDRATE LIGAND COMPLEX SUGAR BINDING PROTEIN
Ref.: CONTRIBUTIONS OF PHENYLALANINE 335 TO LIGAND RECOGN HUMAN SURFACTANT PROTEIN D: RING INTERACTIONS WITH LIGANDS J.BIOL.CHEM. V. 281 18008 2006
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 2RIA ic50 = 2.7 mM 289 C7 H14 O7 C([C@H]([C....
2 3G81 - MMA C7 H14 O6 CO[C@@H]1[....
3 2ORJ - BM3 C8 H15 N O6 CC(=O)N[C@....
4 2GGX ic50 = 0.32 mM NPJ C18 H25 N O13 c1cc(ccc1[....
5 2RIE - 293 C7 H14 O6 C1[C@H]([C....
6 2RIC - GMH GMH n/a n/a
7 3G84 - MAN MAN n/a n/a
8 2ORK ic50 = 1.4 mM IPD C6 H11 O9 P [C@H]1([C@....
9 2OS9 - INS C6 H12 O6 C1(C(C(C(C....
10 2GGU ic50 = 0.94 mM MLR C18 H32 O16 C([C@@H]1[....
11 3G83 - MAN MAN n/a n/a
12 2RID ic50 = 1.7 mM 291 C11 H19 N O8 C=CCO[C@@H....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 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 5OXS - K5B GMH GMH GLC n/a n/a
6 5OXR - K5B GMH GMH n/a n/a
7 3IKN - GAL C6 H12 O6 C([C@@H]1[....
8 4DN8 - BMA C6 H12 O6 C([C@@H]1[....
9 2RIA ic50 = 2.7 mM 289 C7 H14 O7 C([C@H]([C....
10 3G81 - MMA C7 H14 O6 CO[C@@H]1[....
11 2ORJ - BM3 C8 H15 N O6 CC(=O)N[C@....
12 2GGX ic50 = 0.32 mM NPJ C18 H25 N O13 c1cc(ccc1[....
13 2RIE - 293 C7 H14 O6 C1[C@H]([C....
14 2RIC - GMH GMH n/a n/a
15 3G84 - MAN MAN n/a n/a
16 2ORK ic50 = 1.4 mM IPD C6 H11 O9 P [C@H]1([C@....
17 2OS9 - INS C6 H12 O6 C1(C(C(C(C....
18 2GGU ic50 = 0.94 mM MLR C18 H32 O16 C([C@@H]1[....
19 3G83 - MAN MAN n/a n/a
20 2RID ic50 = 1.7 mM 291 C11 H19 N O8 C=CCO[C@@H....
50% Homology Family (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 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 5OXS - K5B GMH GMH GLC n/a n/a
6 5OXR - K5B GMH GMH n/a n/a
7 3IKN - GAL C6 H12 O6 C([C@@H]1[....
8 2MSB Ki = 1.3 mM NAG BMA MAN MAN MAN MAN MAN n/a n/a
9 4DN8 - BMA C6 H12 O6 C([C@@H]1[....
10 1AFB - NGA C8 H15 N O6 CC(=O)N[C@....
11 1KWW - MFU C7 H14 O5 C[C@H]1[C@....
12 1KX0 - MAN MAN n/a n/a
13 1KWY - MAN MAN n/a n/a
14 1FIH - NGA C8 H15 N O6 CC(=O)N[C@....
15 4KMB - G4S MAG FUC n/a n/a
16 1BCH - NGA C8 H15 N O6 CC(=O)N[C@....
17 1KWV - NAG C8 H15 N O6 CC(=O)N[C@....
18 1BCJ Kd = 0.2 mM NGA C8 H15 N O6 CC(=O)N[C@....
19 1KWX - MFB C7 H14 O5 C[C@H]1[C@....
20 1KWU - MMA C7 H14 O6 CO[C@@H]1[....
21 1KWZ - MAN MAN n/a n/a
22 1AFA - MBG C7 H14 O6 CO[C@H]1[C....
23 3KMB - FUC C6 H12 O5 C[C@H]1[C@....
24 2KMB - SIA GAL MAG FUC n/a n/a
25 2RIA ic50 = 2.7 mM 289 C7 H14 O7 C([C@H]([C....
26 3G81 - MMA C7 H14 O6 CO[C@@H]1[....
27 2ORJ - BM3 C8 H15 N O6 CC(=O)N[C@....
28 2GGX ic50 = 0.32 mM NPJ C18 H25 N O13 c1cc(ccc1[....
29 2RIE - 293 C7 H14 O6 C1[C@H]([C....
30 2RIC - GMH GMH n/a n/a
31 3G84 - MAN MAN n/a n/a
32 2ORK ic50 = 1.4 mM IPD C6 H11 O9 P [C@H]1([C@....
33 2OS9 - INS C6 H12 O6 C1(C(C(C(C....
34 2GGU ic50 = 0.94 mM MLR C18 H32 O16 C([C@@H]1[....
35 3G83 - MAN MAN n/a n/a
36 2RID ic50 = 1.7 mM 291 C11 H19 N O8 C=CCO[C@@H....
37 1KZD - NAG C8 H15 N O6 CC(=O)N[C@....
38 1RDI Ki = 8.8 mM MFU C7 H14 O5 C[C@H]1[C@....
39 1RDL Ki = 5.7 mM MMA C7 H14 O6 CO[C@@H]1[....
40 1KZC - MAN C6 H12 O6 C([C@@H]1[....
41 1KZA - MAN C6 H12 O6 C([C@@H]1[....
42 1KZE - MAN C6 H12 O6 C([C@@H]1[....
43 1RDN Ki = 14.4 mM NDG C8 H15 N O6 CC(=O)N[C@....
44 1RDK Ki = 114 mM GAL C6 H12 O6 C([C@@H]1[....
45 1KZB - MAN C6 H12 O6 C([C@@H]1[....
46 1RDJ Ki = 21.7 mM MFB C7 H14 O5 C[C@H]1[C@....
47 1RDM Ki = 5.7 mM MMA C7 H14 O6 CO[C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NPJ; Similar ligands found: 122
No: Ligand ECFP6 Tc MDL keys Tc
1 NPJ 1 1
2 RCB 0.967742 1
3 PNA 0.725806 0.962264
4 147 0.725806 0.962264
5 MBE 0.725806 0.962264
6 NBZ GLA 0.725806 0.962264
7 PNW 0.725806 0.962264
8 PNG 0.725806 0.962264
9 GAL NPO 0.725806 0.962264
10 KHP 0.677419 0.890909
11 GAL A2G NPO 0.6 0.84127
12 NGB 0.6 1
13 NPO A2G GAL 0.6 0.84127
14 NSQ 0.555556 0.710145
15 NIN MBF BMA BMA 0.54023 0.854839
16 4MU BGC BGC 0.535714 0.6
17 NDG BDP BDP NPO NDG 0.530612 0.828125
18 4MU BGC BGC BGC BGC 0.529412 0.6
19 PNJ 0.527778 0.87931
20 6Y2 0.523256 0.828125
21 LAT GLA 0.523077 0.622642
22 MMA MAN 0.522388 0.6
23 DR5 0.522388 0.6
24 GAA 0.520548 0.944444
25 DCB 0.517647 0.854839
26 6ZC 0.512821 0.809524
27 LEC 0.512821 0.809524
28 LAM 0.505495 0.946429
29 GNS BDP GNS BDP GNS BDP NPO 0.5 0.716216
30 GLC BGC GLC 0.485714 0.622642
31 MLR 0.485714 0.622642
32 GLC BGC BGC BGC BGC 0.485714 0.622642
33 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.485714 0.622642
34 MAN BMA BMA BMA BMA BMA 0.485714 0.622642
35 BGC BGC BGC BGC BGC BGC 0.485714 0.622642
36 MAN MAN BMA BMA BMA BMA 0.485714 0.622642
37 CT3 0.485714 0.622642
38 GLA GAL GLC 0.485714 0.622642
39 BGC GLC GLC 0.485714 0.622642
40 GLA GAL BGC 0.485714 0.622642
41 MAN BMA BMA 0.485714 0.622642
42 CTR 0.485714 0.622642
43 DXI 0.485714 0.622642
44 BGC BGC BGC BGC 0.485714 0.622642
45 BGC GLC GLC GLC GLC GLC GLC 0.485714 0.622642
46 BGC GLC GLC GLC 0.485714 0.622642
47 BMA BMA BMA 0.485714 0.622642
48 MAN BMA BMA BMA BMA 0.485714 0.622642
49 GAL GAL GAL 0.485714 0.622642
50 BGC GLC GLC GLC GLC 0.485714 0.622642
51 CE8 0.485714 0.622642
52 BMA BMA BMA BMA BMA 0.485714 0.622642
53 BGC BGC BGC BGC BGC 0.485714 0.622642
54 CEY 0.485714 0.622642
55 MT7 0.485714 0.622642
56 CE6 0.485714 0.622642
57 GLC GAL GAL 0.485714 0.622642
58 BGC BGC GLC 0.485714 0.622642
59 BGC BGC BGC 0.485714 0.622642
60 GLC BGC BGC BGC BGC BGC 0.485714 0.622642
61 BGC BGC BGC GLC 0.485714 0.622642
62 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.485714 0.622642
63 CE5 0.485714 0.622642
64 GLC BGC BGC BGC 0.485714 0.622642
65 BMA BMA BMA BMA BMA BMA 0.485714 0.622642
66 CTT 0.485714 0.622642
67 GLC BGC BGC 0.485714 0.622642
68 MTT 0.485714 0.622642
69 BMA MAN BMA 0.485714 0.622642
70 GLC GLC GLC GLC GLC 0.485714 0.622642
71 CEX 0.485714 0.622642
72 GLC GLC BGC 0.485714 0.622642
73 B4G 0.485714 0.622642
74 GLA EGA 0.478873 0.6
75 MAL EDO 0.472222 0.6
76 LEC NGA 0.47191 0.828125
77 GLA GLA 0.470588 0.622642
78 N9S 0.470588 0.622642
79 GLA GAL 0.470588 0.622642
80 B2G 0.470588 0.622642
81 MAB 0.470588 0.622642
82 CBK 0.470588 0.622642
83 MAL 0.470588 0.622642
84 LAT 0.470588 0.622642
85 56N 0.470588 0.622642
86 LBT 0.470588 0.622642
87 BGC GAL 0.470588 0.622642
88 XTG 0.470588 0.896552
89 BGC BMA 0.470588 0.622642
90 BMA GAL 0.470588 0.622642
91 CBI 0.470588 0.622642
92 GLC GAL 0.470588 0.622642
93 GAL BGC 0.470588 0.622642
94 3XN 0.465909 0.8125
95 GAT 0.463768 0.690909
96 GLC GLC XYS 0.4625 0.611111
97 GAL PHB 0.458333 0.611111
98 C3G 0.453333 0.8
99 3X8 0.445946 0.6
100 MVP 0.44 0.606557
101 LAG 0.439024 0.6875
102 GNS BDP GNS IDS GNS BDP NPO 0.438596 0.716216
103 GLA MBG 0.434783 0.6
104 XYS NFG BGC BGC XYS BGC 0.433962 0.828125
105 BGC BGC BGC BGC BGC BGC BGC BGC 0.43038 0.622642
106 145 0.423077 0.927273
107 OXZ BGC BGC 0.419753 0.655738
108 GLC GLC XYP 0.419753 0.622642
109 GLA GAL GAL 0.415584 0.622642
110 HNW 0.415584 0.618182
111 SOR GLC GLC 0.414634 0.611111
112 2M4 0.414286 0.622642
113 9PW 0.413462 0.712329
114 GLA BEZ 0.405063 0.62963
115 SOR GLC GLC GLC 0.404762 0.611111
116 BMA BMA GLA BMA BMA 0.404762 0.622642
117 GLO GLC GLC GLC 0.404762 0.611111
118 GAL BGC NAG GAL 0.404494 0.606557
119 GAL BGC BGC XYS 0.402299 0.6
120 GLO GLC GLC 0.402299 0.6
121 BGC BGC ZZ1 0.402174 0.6
122 4MU MAN MAN 0.402174 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GGX; Ligand: NPJ; 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: 2ggx.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2GGX; Ligand: NPJ; 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: 2ggx.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2GGX; Ligand: NPJ; 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: 2ggx.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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