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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 (5)
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 2A3A ic50 = 1500 uM TEP C7 H8 N4 O2 CN1c2c([nH....
4 1W9U ic50 = 0.5 uM 0AR DPR ASP HIS UN1 n/a n/a
5 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 with APoc: 70
This union binding pocket(no: 1) in the query (biounit: 3g6m.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 4WZH FMN 1.15274
2 1H82 FAD 1.47783
3 2PLK P3D 1.47783
4 4P7X AKG 1.71233
5 4P7X YCP 1.71233
6 1NJJ ORX 1.72414
7 5KD6 LBU 1.72414
8 1G72 PQQ 1.72414
9 5KD6 6C7 1.72414
10 5T9C G3P 1.86567
11 2OO0 PLP 1.97044
12 1YIQ PQQ 2.21675
13 2GEK GDP 2.21675
14 1ZK4 NAP 2.39044
15 2PTR 2SA 2.46305
16 3QFA FAD 2.58621
17 5DEQ ARA 2.63158
18 1UMP SQA 2.95567
19 4UCF GLA 3.20197
20 6FKW PQQ 3.20197
21 4LXH C1E 3.2491
22 4Q9N NAI 3.3557
23 4UCI GTP 3.37349
24 1R89 CTP 3.44828
25 3OIX FMN 3.47826
26 1U7Z PMT 3.53982
27 1YNH SUO 3.69458
28 5YAK YOF 4.16667
29 4B7S QLE 4.18719
30 1WYV PLP AOA 4.18719
31 5MIT FAD 4.28135
32 5MIT NAP 4.28135
33 1UP7 NAD 4.4335
34 6DAM PQQ 4.4335
35 3N8K D1X 4.65116
36 5ABH YWN 4.6798
37 3K5X P8D 4.75
38 4L40 DCR 5.17241
39 2YIC TPP 5.17241
40 1P4A PCP 5.26316
41 4IAE 1DX 5.29101
42 4IMG NGF 5.46075
43 4YG6 GAL NAG 5.52147
44 1FW1 GSH 5.55556
45 2D0V PQQ 5.55556
46 2PT9 S4M 5.60748
47 4PFT MAB 5.66502
48 1LRW PQQ 6.0241
49 2YGN PCF 6.41026
50 2DVX 23A 6.42202
51 5KZD RCJ 6.48464
52 3MJY FMN 6.6474
53 3MJY IJZ 6.6474
54 2W92 NGT 6.65025
55 2YAJ 4HP 6.97674
56 6C0B PAM 7.05128
57 4UOZ GLA 7.14286
58 5OKG BG6 7.14286
59 3TTY GLA 7.38916
60 1FK5 OLA 8.60215
61 5XM3 PQQ 10
62 1M5W DXP 10.2881
63 1EP2 ORO 12.2186
64 2D3M COA 13.0542
65 1EOM NAG MAN MAN MAN NAG GAL NAG GAL 15.8621
66 2DYR PGV 30.4348
67 5Y2C NAG NAG NAG NAG NAG 39.4256
68 4P8X NAG NAG NAG NAG NAG NAG 42.5876
69 2DT3 NAG NAG NAG NAG NAG NAG 43.2133
70 1NWU NAG NAG NAG NDG 45.3039
Pocket No.: 2; Query (leader) PDB : 3G6M; Ligand: CFF; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 3g6m.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 4UIB GWX 1.9544
2 4F4P 0SB 2.5641
3 1NIU DCS 3.09278
4 4ZY1 4U5 12.3153
5 6F8N NAG NAG 39.9015
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