Receptor
PDB id Resolution Class Description Source Keywords
3G6M 1.65 Å EC: 3.2.1.14 CRYSTAL STRUCTURE OF A CHITINASE CRCHI1 FROM THE NEMATOPHAGO CLONOSTACHYS ROSEA IN COMPLEX WITH A POTENT INHIBITOR CAFFE BIONECTRIA OCHROLEUCA CHITINASE CRCHI1 INHIBITOR CAFFEINE GLYCOSIDASE HYDROLASHYDROLASE INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURE AND MUTAGENESIS ANALYSIS OF CHITI CRCHI1 FROM THE NEMATOPHAGOUS FUNGUS CLONOSTACHYS R COMPLEX WITH THE INHIBITOR CAFFEINE MICROBIOLOGY V. 156 3566 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CFF A:1;
A:427;
Valid;
Valid;
none;
none;
Ki = 19.7 mM
194.191 C8 H10 N4 O2 Cn1cn...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3G6M 1.65 Å EC: 3.2.1.14 CRYSTAL STRUCTURE OF A CHITINASE CRCHI1 FROM THE NEMATOPHAGO CLONOSTACHYS ROSEA IN COMPLEX WITH A POTENT INHIBITOR CAFFE BIONECTRIA OCHROLEUCA CHITINASE CRCHI1 INHIBITOR CAFFEINE GLYCOSIDASE HYDROLASHYDROLASE INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURE AND MUTAGENESIS ANALYSIS OF CHITI CRCHI1 FROM THE NEMATOPHAGOUS FUNGUS CLONOSTACHYS R COMPLEX WITH THE INHIBITOR CAFFEINE MICROBIOLOGY V. 156 3566 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3G6M Ki = 19.7 mM CFF C8 H10 N4 O2 Cn1cnc2c1C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 1WNO - NAG C8 H15 N O6 CC(=O)N[C@....
2 2A3C Kd = 43 uM PNX C13 H18 N4 O3 CC(=O)CCCC....
3 3G6M Ki = 19.7 mM CFF C8 H10 N4 O2 Cn1cnc2c1C....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3CHD ic50 = 12 uM WRG C20 H30 N6 O5 [H]/N=C(NC....
2 3CH9 ic50 = 500 uM XRG C4 H10 N4 O [H]/N=C(NC....
3 3CHF ic50 = 4.3 uM ACE DAL VR0 MEA ASP n/a n/a
4 3CHE ic50 = 5.1 uM ACE VR0 MEA ASP n/a n/a
5 2A3B ic50 = 469 uM CFF C8 H10 N4 O2 Cn1cnc2c1C....
6 2A3E - NAA AMI NAA n/a n/a
7 1W9V ic50 = 1.1 uM VR0 MEA IAS IAS DAL n/a n/a
8 2IUZ Ki = 2.8 uM D1H C16 H18 N8 O4 Cn1cnc2c1C....
9 3CHC Ki = 81 uM ZRG C11 H22 N6 O3 [H]/N=C(/N....
10 1WNO - NAG C8 H15 N O6 CC(=O)N[C@....
11 2A3C Kd = 43 uM PNX C13 H18 N4 O3 CC(=O)CCCC....
12 2A3A ic50 = 1500 uM TEP C7 H8 N4 O2 CN1c2c([nH....
13 1W9U ic50 = 0.5 uM 0AR DPR HSE HIS UN1 n/a n/a
14 3G6M Ki = 19.7 mM CFF C8 H10 N4 O2 Cn1cnc2c1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CFF; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 CFF 1 1
2 D1H 0.574468 0.842105
3 DW0 0.54 0.827586
4 X0T 0.481481 0.761905
5 M1D 0.464286 0.774194
6 PNX 0.45 0.786885
7 37T 0.411765 0.979592
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3G6M; Ligand: CFF; 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: 3g6m.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3G6M; Ligand: CFF; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 3g6m.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 5Y2C NAG NAG NAG NAG NAG 39.4256
2 1NWU NAG NAG NAG NDG 45.3039
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