Receptor
PDB id Resolution Class Description Source Keywords
4R5E 1.5 Å EC: 3.2.1.14 CRYSTAL STRUCTURE OF FAMILY GH18 CHITINASE FROM CYCAS REVOLU COMPLEX WITH ALLOSAMIDIN CYCAS REVOLUTA CHITINASE CARBOHYDRATE HYDROLASE-HYDROLASE INHIBITOR COMPL
Ref.: CRYSTAL STRUCTURES AND INHIBITOR BINDING PROPERTIES CLASS V CHITINASES: THE CYCAD ENZYME EXHIBITS UNIQU STRUCTURAL AND FUNCTIONAL FEATURES. PLANT J. V. 82 54 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:402;
A:401;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
AO3 A:403;
Valid;
none;
Kd = 0.000000064 M
622.619 C25 H42 N4 O14 CC(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4R5E 1.5 Å EC: 3.2.1.14 CRYSTAL STRUCTURE OF FAMILY GH18 CHITINASE FROM CYCAS REVOLU COMPLEX WITH ALLOSAMIDIN CYCAS REVOLUTA CHITINASE CARBOHYDRATE HYDROLASE-HYDROLASE INHIBITOR COMPL
Ref.: CRYSTAL STRUCTURES AND INHIBITOR BINDING PROPERTIES CLASS V CHITINASES: THE CYCAD ENZYME EXHIBITS UNIQU STRUCTURAL AND FUNCTIONAL FEATURES. PLANT J. V. 82 54 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 4R5E Kd = 0.000000064 M AO3 C25 H42 N4 O14 CC(=O)N[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4R5E Kd = 0.000000064 M AO3 C25 H42 N4 O14 CC(=O)N[C@....
50% Homology Family (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 5Y2B - NAG NAG NAG NAG NAG NAG NAG n/a n/a
2 6JAW Ki = 2.18 uM BBO C19 H20 N2 O3 c1cc2cccc3....
3 6JAX - GCS GCS GCS GCS GCS GCS GCS GCS n/a n/a
4 6JAV Ki = 1.72 uM BC0 C20 H19 Cl N4 S2 CN1Cc2c(c3....
5 6JAY Ki = 1.99 uM JUK C22 H22 N5 O4 c1cc(oc1)C....
6 1NWT - NAG NAG NAG NAG NDG NAG n/a n/a
7 1NWU - NAG NAG NAG NDG n/a n/a
8 1HJW - NAG NAG NAG NAG NAG n/a n/a
9 3WQV Kd = 6.2 uM GCS GCS GCS GCS GCS n/a n/a
10 3WQW - GCS GCS GCS GCS GCS n/a n/a
11 1WNO - NAG C8 H15 N O6 CC(=O)N[C@....
12 2A3C Kd = 43 uM PNX C13 H18 N4 O3 CC(=O)CCCC....
13 2A3A ic50 = 1500 uM TEP C7 H8 N4 O2 CN1c2c([nH....
14 1W9U Kd = 0.81 uM 0AR DPR HSE HIS UN1 n/a n/a
15 6KXN - NAG NAG n/a n/a
16 6KXL - NAG C8 H15 N O6 CC(=O)N[C@....
17 6KXM - NAG NAG n/a n/a
18 1ZB5 - TRP PRO TRP n/a n/a
19 2DSU - NDG NAG NAG n/a n/a
20 1ZBC - TRP PRO TRP n/a n/a
21 2DT0 - NAG NAG NAG n/a n/a
22 2DT1 - NAG NAG NAG NAG n/a n/a
23 2DT3 Kd = 18 uM NAG NAG NAG NAG NAG NAG n/a n/a
24 1WAW ic50 = 0.013 uM 0AR DPR HSE HIS UN1 n/a n/a
25 1WB0 ic50 = 4.5 uM VR0 MEA IAS IAS DAL n/a n/a
26 5Y2C - NAG NAG NAG NAG NAG n/a n/a
27 4WKH - NAG NAG n/a n/a
28 1HKK ic50 = 40 nM NAA AMI NAA n/a n/a
29 4WK9 - NAG NAG n/a n/a
30 5NRF ic50 = 163 nM 95Q C22 H27 Cl N6 c1ccc(cc1)....
31 4WKF - NAG NAG n/a n/a
32 6JK6 Kd = 1.12 uM BV0 C24 H25 N6 O3 CC1=CC=CN2....
33 6ZE8 ic50 = 23 nM QGB C19 H27 Cl N6 O C[C@H]1CN(....
34 5NR8 ic50 = 175 nM 95N C16 H23 Br N6 CN(CCc1ccc....
35 5NRA ic50 = 123 nM 95K C19 H29 Br N6 CC(C)CN(CC....
36 6JJR Ki = 0.049 uM BU0 C27 H25 N5 O2 C[C@@H](c1....
37 3RM8 ic50 = 0.7 uM RM8 C19 H22 N4 Cc1c(c2ccc....
38 2YBT ic50 = 20 uM DW0 C17 H20 N8 O4 Cn1cnc2c1C....
39 3RM4 Kd = 1.69 uM 3RM C14 H19 Br N6 O c1cc(ccc1O....
40 3RM9 Kd = 17 uM 613 C11 H15 Cl N4 [H]/N=C(N)....
41 2YBU Ki = 0.42 uM CX9 C16 H18 N8 O4 Cn1cnc2c1C....
42 3RME ic50 = 22 uM RME C17 H22 N6 O3 Cc1ccnc(c1....
43 3FY1 - NAA AMI NA1 n/a n/a
44 4P8V Kd = 204 uM NAG NAG n/a n/a
45 4AY1 - NAG NAG NAG NAG n/a n/a
46 4P8X Kd = 0.04 uM NAG NAG NAG NAG NAG NAG n/a n/a
47 4R5E Kd = 0.000000064 M AO3 C25 H42 N4 O14 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AO3; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 AO3 1 1
2 NAA AMI NAA 1 1
3 NAA AMI NA1 0.850575 0.984848
4 NAG NGT NAG 0.574468 0.797101
5 NAG NAG NAG NAG NAG 0.55814 0.753846
6 NAG NAG NAG NAG NAG NAG NAG NAG 0.55814 0.753846
7 NDG NAG NAG NAG NAG 0.55814 0.753846
8 NAG NAG NAG NAG NAG NAG 0.55814 0.753846
9 NAG NAG NAG NAG NAG NAG NAG 0.516129 0.710145
10 NAG NAG NAG NAG 0.516129 0.710145
11 NAG NAG NAG 0.516129 0.710145
12 GDL NAG 0.511628 0.738462
13 NGT NAG 0.510638 0.782609
14 NAG NOJ NAG 0.510417 0.690141
15 NAG NOJ NAG NAG 0.510417 0.704225
16 MBG A2G 0.505747 0.723077
17 Z4S NAG NAG 0.494845 0.787879
18 Z3Q NGA 0.489583 0.675676
19 AMV NAG AMU NAG 0.480392 0.757576
20 BGC GAL NGA 0.473118 0.692308
21 6Y2 0.465347 0.675325
22 BMA MAN NAG 0.458333 0.692308
23 NAG NGO 0.458333 0.761194
24 NAG NAG BMA MAN NAG 0.45283 0.753846
25 SN5 NGT SN5 0.45098 0.714286
26 UMG 0.449541 0.704225
27 NAG NAG NAG TMX 0.44898 0.808824
28 NAG GAL NAG 0.438776 0.738462
29 MAN NAG 0.438202 0.692308
30 MAN NAG GAL 0.4375 0.692308
31 NDG NAG 0.434783 0.753846
32 GAL NAG GAL 0.43299 0.692308
33 GUM 0.431193 0.704225
34 NAG NAG BMA 0.43 0.695652
35 A2G NAG 0.428571 0.738462
36 MBG NAG 0.428571 0.723077
37 BGC GAL NAG 0.424242 0.692308
38 BMA MAN MAN NAG GAL NAG 0.421053 0.738462
39 GAL NGA 0.419355 0.656716
40 BGC GAL GLA NGA 0.417476 0.692308
41 BDP NPO NDG BDP NDG 0.415254 0.675325
42 3QL 0.412371 0.772727
43 NAG GAL NAG GAL 0.411765 0.738462
44 NAG GAL NAG GAL NAG GAL 0.411765 0.753846
45 GAL NAG GAL NAG GAL 0.411765 0.738462
46 NAG NAG BMA MAN MAN NAG GAL NAG 0.408333 0.753846
47 SN5 NGT 0.405941 0.714286
48 MMA MAN NAG 0.40404 0.723077
49 GAL NGA A2G 0.402062 0.738462
50 AMU NAG 0.401961 0.742424
51 NAG NAG BMA MAN MAN NAG NAG 0.401639 0.710145
52 NDG BMA MAN MAN NAG GAL NAG 0.4 0.753846
Similar Ligands (3D)
Ligand no: 1; Ligand: AO3; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4R5E; Ligand: AO3; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4r5e.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 6HM1 AO3 48.2759
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