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Receptor
PDB id Resolution Class Description Source Keywords
4EPL 2.01 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF ARABIDOPSIS THALIANA GH3.11 (JAR1) IN C WITH JA-ILE ARABIDOPSIS THALIANA ANL ADENYLATING ENZYME ACYL ACID-AMIDO SYNTHETASE ADENYLATLIGASE
Ref.: STRUCTURAL BASIS FOR PRERECEPTOR MODULATION OF PLAN HORMONES BY GH3 PROTEINS. SCIENCE V. 336 1708 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
JAI A:601;
Valid;
none;
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323.427 C18 H29 N O4 CC/C=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4EPL 2.01 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF ARABIDOPSIS THALIANA GH3.11 (JAR1) IN C WITH JA-ILE ARABIDOPSIS THALIANA ANL ADENYLATING ENZYME ACYL ACID-AMIDO SYNTHETASE ADENYLATLIGASE
Ref.: STRUCTURAL BASIS FOR PRERECEPTOR MODULATION OF PLAN HORMONES BY GH3 PROTEINS. SCIENCE V. 336 1708 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 36 families.
1 4EPL - JAI C18 H29 N O4 CC/C=CC[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 4EPL - JAI C18 H29 N O4 CC/C=CC[C@....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4B2G - V1N C19 H21 N6 O7 P c1ccc2c(c1....
2 4EPL - JAI C18 H29 N O4 CC/C=CC[C@....
3 5KOD - AMP C10 H14 N5 O7 P c1nc(c2c(n....
4 6E1Q - CFA C8 H6 Cl2 O3 c1cc(c(cc1....
5 4EQL - SAL C7 H6 O3 c1ccc(c(c1....
6 4EPM - AMP C10 H14 N5 O7 P c1nc(c2c(n....
7 4EQ4 - SAL C7 H6 O3 c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: JAI; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 JAI 1 1
2 JAA 0.59375 0.65
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4EPL; Ligand: JAI; Similar sites found with APoc: 42
This union binding pocket(no: 1) in the query (biounit: 4epl.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZEI CRS None
2 2V7B BEZ 1.51229
3 4XQC 13D 1.68421
4 3ITJ CIT 1.77515
5 1PVN MZP 2.12766
6 2D1S SLU 2.18978
7 1Z0S ATP 2.8777
8 2GJP MAL 2.8866
9 6H8S FSZ 2.99003
10 5G3U FDA 3.07329
11 5G3U ITW 3.07329
12 3QVP FAD 3.09811
13 3MKH FAD 3.19635
14 1S20 TLA 3.23529
15 4BHL ARG 3.65169
16 4BG4 ARG 3.65169
17 4D52 GXL 3.80952
18 2ZE7 DST 3.95257
19 1YQZ FAD 4.10959
20 1U26 IHS 4.1543
21 1K4M CIT 4.69484
22 2VMG MBG 5.09554
23 4RF7 ARG 5.16351
24 1QH9 LAC 5.17241
25 4O4Z N2O 5.19481
26 2X2T GAL NGA 5.22876
27 3EF0 ALF 5.91398
28 4WAS NAP 6.31868
29 4XCP PLM 7.64706
30 2WQ4 SFU 7.69231
31 5F90 GLA GAL BGC 5VQ 8.33333
32 3L6R MLI 8.67052
33 5N9X THR 9.26276
34 4CQE CQE 10.4317
35 5MST FUM 10.4991
36 2I7N ACO 11.6667
37 2YJP CYS 13.4021
38 1OCU PIB 14.1975
39 1DCP HBI 15.3846
40 6BVM EBV 16.1677
41 6BVK EAV 16.1677
42 1UO5 PIH 20.5882
Pocket No.: 2; Query (leader) PDB : 4EPL; Ligand: JAI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4epl.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4EPL; Ligand: JAI; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 4epl.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2HHP FLC 5.28302
2 3WSJ MK1 8.62069
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