Receptor
PDB id Resolution Class Description Source Keywords
4UAI 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CXCL12 IN COMPLEX WITH INHIBITOR HOMO SAPIENS CXCL12 INHIBITOR COMPLEX CHEMOKINE CYTOKINE-CYTOKINE INHCOMPLEX
Ref.: STRUCTURAL ANALYSIS OF A NOVEL SMALL MOLECULE LIGAN TO THE CXCL12 CHEMOKINE. J.MED.CHEM. V. 57 9693 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:102;
B:101;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
3GG A:101;
 Valid;
 none;
 submit data
280.285 C14 H12 N6 O c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UAI 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CXCL12 IN COMPLEX WITH INHIBITOR HOMO SAPIENS CXCL12 INHIBITOR COMPLEX CHEMOKINE CYTOKINE-CYTOKINE INHCOMPLEX
Ref.: STRUCTURAL ANALYSIS OF A NOVEL SMALL MOLECULE LIGAN TO THE CXCL12 CHEMOKINE. J.MED.CHEM. V. 57 9693 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4UAI - 3GG C14 H12 N6 O c1ccc(cc1)....
2 2NWG - SGN UAP n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4UAI - 3GG C14 H12 N6 O c1ccc(cc1)....
2 2NWG - SGN UAP n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4UAI - 3GG C14 H12 N6 O c1ccc(cc1)....
2 2NWG - SGN UAP n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3GG; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 3GG 1 1
2 QBP 0.433962 0.666667
3 K0G 0.421053 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: 3GG; Similar ligands found: 31
No: Ligand Similarity coefficient
1 7B1 0.9283
2 C65 0.9234
3 18A 0.9073
4 MS7 0.9017
5 2X1 0.9011
6 BZH 0.8963
7 A46 0.8921
8 9B2 0.8902
9 SQO 0.8856
10 2BC 0.8854
11 XEB 0.8847
12 Y0R 0.8827
13 AU6 0.8780
14 NZO 0.8776
15 68Q 0.8772
16 YRA 0.8771
17 9RB 0.8761
18 L35 0.8729
19 7GK 0.8726
20 8YW 0.8713
21 82E 0.8711
22 TFX 0.8706
23 9YD 0.8695
24 18J 0.8694
25 AZB 0.8659
26 2YO 0.8631
27 ENY 0.8629
28 Q2N 0.8613
29 UQD 0.8581
30 C9G 0.8568
31 BRN 0.8529
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UAI; Ligand: 3GG; 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: 4uai.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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