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 21 families.
1 3G6M Ki = 19.7 mM CFF C8 H10 N4 O2 Cn1cnc2c1C....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 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 NAA AMI 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 ASP HIS UN1 n/a n/a
14 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 NAA AMI 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 ASP 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: 6
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 PNX 0.45 0.786885
6 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: 37
This union binding pocket(no: 1) in the query (biounit: 3g6m.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2PLK P3D 0.01413 0.41589 1.47783
2 4P7X AKG 0.02207 0.40052 1.71233
3 1NJJ ORX 0.01475 0.41521 1.72414
4 5T9C G3P 0.00587 0.40797 1.86567
5 2OO0 PLP 0.00604 0.4282 1.97044
6 1YIQ PQQ 0.008061 0.42754 2.21675
7 2GEK GDP 0.018 0.40206 2.21675
8 1ZK4 NAP 0.04623 0.40743 2.39044
9 2PTR 2SA 0.04187 0.40052 2.46305
10 3QFA FAD 0.038 0.4187 2.58621
11 4LXH C1E 0.005625 0.43271 3.2491
12 4Q9N NAI 0.03468 0.40773 3.3557
13 4UCI GTP 0.01464 0.41003 3.37349
14 1R89 CTP 0.01672 0.40557 3.44828
15 1YNH SUO 0.02288 0.40992 3.69458
16 4B7S QLE 0.009389 0.42976 4.18719
17 1WYV PLP AOA 0.02026 0.40511 4.18719
18 3FHQ BMA NGT MAN MAN 0.004307 0.43744 4.6798
19 3K5X P8D 0.01078 0.41013 4.75
20 4L40 DCR 0.01133 0.42648 5.17241
21 4IAE 1DX 0.04347 0.40046 5.29101
22 4IMG NGF 0.01842 0.40921 5.46075
23 4YG6 GAL NAG 0.009899 0.41627 5.52147
24 1FW1 GSH 0.01174 0.41233 5.55556
25 2D0V PQQ 0.01931 0.40859 5.55556
26 4PFT MAB 0.01301 0.4117 5.66502
27 2YGN PCF 0.04293 0.40277 6.41026
28 2W92 NGT 0.004821 0.40466 6.65025
29 2YAJ 4HP 0.00143 0.45665 6.97674
30 4UOZ GLA 0.004028 0.42812 7.14286
31 3TTY GLA 0.002808 0.43687 7.38916
32 1EP2 ORO 0.02881 0.41564 12.2186
33 2D3M COA 0.01221 0.42438 13.0542
34 1EOM NAG MAN MAN MAN NAG GAL NAG GAL 0.0001836 0.5144 15.8621
35 4P8X NAG NAG NAG NAG NAG NAG 0.00000006321 0.70148 42.5876
36 2DT3 NAG NAG NAG NAG NAG NAG 0.000000004053 0.76791 43.2133
37 1NWU NAG NAG NAG NDG 0.0000000005015 0.50414 45.3039
Pocket No.: 2; Query (leader) PDB : 3G6M; Ligand: CFF; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3g6m.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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