Receptor
PDB id Resolution Class Description Source Keywords
1M48 1.95 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF HUMAN IL-2 COMPLEXED WITH (R)-N-[2-[1- (AMINOIMINOMETHYL)-3-PIPERIDINYL]-1-OXOETHYL]-4- ( PHENYLETHYNYL)-L-PHENYLALANINE METHYL ESTER HOMO SAPIENS INTERLEUKIN-2 FOUR-HELIX BUNDLE SMALL MOLECULE COMPLEX CYTOKINE
Ref.: BINDING OF SMALL MOLECULES TO AN ADAPTIVE PROTEIN-PROTEIN INTERFACE PROC.NATL.ACAD.SCI.USA V. 100 1603 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FRG A:301;
B:302;
Valid;
Valid;
none;
none;
Kd = 8.2 uM
446.541 C26 H30 N4 O3 [H]/N...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1M48 1.95 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF HUMAN IL-2 COMPLEXED WITH (R)-N-[2-[1- (AMINOIMINOMETHYL)-3-PIPERIDINYL]-1-OXOETHYL]-4- ( PHENYLETHYNYL)-L-PHENYLALANINE METHYL ESTER HOMO SAPIENS INTERLEUKIN-2 FOUR-HELIX BUNDLE SMALL MOLECULE COMPLEX CYTOKINE
Ref.: BINDING OF SMALL MOLECULES TO AN ADAPTIVE PROTEIN-PROTEIN INTERFACE PROC.NATL.ACAD.SCI.USA V. 100 1603 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 1M48 Kd = 8.2 uM FRG C26 H30 N4 O3 [H]/N=C(/N....
2 1M49 - CMM C30 H35 N5 O6 [H]/N=C(/N....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 families.
1 1M48 Kd = 8.2 uM FRG C26 H30 N4 O3 [H]/N=C(/N....
2 1M49 - CMM C30 H35 N5 O6 [H]/N=C(/N....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 1M48 Kd = 8.2 uM FRG C26 H30 N4 O3 [H]/N=C(/N....
2 1M49 - CMM C30 H35 N5 O6 [H]/N=C(/N....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FRG; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 FRG 1 1
2 CMM 0.521368 0.823529
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1M48; Ligand: FRG; Similar sites found: 28
This union binding pocket(no: 1) in the query (biounit: 1m48.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1KZN CBN 0.004464 0.43874 None
2 5AHS SIN 0.00734 0.41424 None
3 5UC9 MYR 0.01034 0.40805 None
4 2VWA PTY 0.01696 0.40291 2.9703
5 4COL DTP 0.009205 0.41879 3.00752
6 4RC8 STE 0.02221 0.40815 3.7594
7 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.01447 0.41782 4.51128
8 4ZW3 4S9 0.02815 0.41658 4.51128
9 4ZBR NPS 0.04227 0.40374 4.51128
10 4ZBR DIF 0.04427 0.40374 4.51128
11 2HV8 GTP 0.0282 0.40566 5.26316
12 2Q8M AMP 0.008617 0.41584 6.01504
13 5AAV GW5 0.01714 0.44397 6.76692
14 1J78 OLA 0.0003916 0.43134 6.76692
15 5OCA 9QZ 0.005087 0.41798 6.76692
16 1RZX ACE VAL LYS GLU SER LEU VAL 0.01141 0.40657 7.14286
17 3NBK PNS 0.02525 0.40031 7.5188
18 4U0S ADP 0.01126 0.41228 8.27068
19 3KDU NKS 0.02898 0.42666 9.02256
20 4C4P GNP 0.03358 0.40302 11.215
21 4HY1 19X 0.001872 0.40961 12.0301
22 2LBD REA 0.02492 0.40849 12.782
23 1GNI OLA 0.02094 0.47912 13.5338
24 2BIF SIN 0.02986 0.42182 14.2857
25 3I7V B4P 0.002047 0.40344 18.797
26 5MES 7LT 0.002193 0.44535 28.5714
27 5IF4 6AK 0.03209 0.40666 28.5714
28 3KU0 ADE 0.006608 0.41976 30.0752
Pocket No.: 2; Query (leader) PDB : 1M48; Ligand: FRG; Similar sites found: 19
This union binding pocket(no: 2) in the query (biounit: 1m48.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1YKI FMN 0.04727 0.4011 1.50376
2 3S6X SIA GAL BGC 0.01066 0.40257 2.25564
3 4XVX P33 FDA 0.0372 0.40997 3.08483
4 4XVX P6G FDA 0.03963 0.40743 3.08483
5 1L0I PSR 0.01488 0.40467 3.7594
6 3WYJ H78 0.005943 0.47561 4.51128
7 4ZOM 4Q3 0.04832 0.40663 4.51128
8 4O4Z N2O 0.004645 0.40552 5.26316
9 4NAT ADP 0.04308 0.434 6.76692
10 5V3Y 5V8 0.01512 0.40136 6.76692
11 5TO8 7FM 0.01139 0.44106 8.27068
12 3O01 DXC 0.00004233 0.40366 9.02256
13 3VHZ SOG 0.01952 0.43023 9.77444
14 5N8V KZZ 0.01151 0.40471 10.1449
15 3MBC NAP 0.01035 0.40049 11.2782
16 4YSX FAD 0.0232 0.42702 12.0301
17 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.01445 0.40181 12.782
18 3FUR Z12 0.02568 0.428 14.2857
19 3KO0 TFP 0.009023 0.41329 16.5414
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