Receptor
PDB id Resolution Class Description Source Keywords
2IFR 1.95 Å EC: 3.4.23.32 CRYSTAL STRUCTURE OF SCYTALIDO-GLUTAMIC PEPTIDASE WITH A PEP TRANSITION STATE ANALOG SCYTALIDIUM LIGNICOLA ENZYME-TRANSITION STATE ANALOG COMPLEX HYDROLASE-HYDROLASE COMPLEX
Ref.: CRYSTAL STRUCTURE OF SCYTALIDOGLUTAMIC PEPTIDASE WI FIRST POTENT INHIBITOR PROVIDES INSIGHTS INTO SUBST SPECIFICITY AND CATALYSIS. J.MOL.BIOL. V. 365 343 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE PHE LYS PHE TA2 ALA LEU ARG NH2 B:501;
 Valid;
 none;
 submit data
988.225 n/a O=C([...
ACY A:437;
 Invalid;
 none;
 submit data
60.052 C2 H4 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2IFW 2.3 Å EC: 3.4.23.32 CRYSTAL STRUCTURE OF SCYTALIDO-GLUTAMIC PEPTIDASE WITH A TRA STATE ANALOG INHIBITOR SCYTALIDIUM LIGNICOLA ENZYME-INHIBITOR COMPLEX HYDROLASE-HYDROLASE INHIBITOR COMP
Ref.: CRYSTAL STRUCTURE OF SCYTALIDOGLUTAMIC PEPTIDASE WI FIRST POTENT INHIBITOR PROVIDES INSIGHTS INTO SUBST SPECIFICITY AND CATALYSIS. J.MOL.BIOL. V. 365 343 2007
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2IFR - ACE PHE LYS PHE TA2 ALA LEU ARG NH2 n/a n/a
2 2IFW Ki = 0.12 nM ACE PHE LYS PHE PSA LEU AAR n/a n/a
3 1S2K - TYR C9 H11 N O3 c1cc(ccc1C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2IFR - ACE PHE LYS PHE TA2 ALA LEU ARG NH2 n/a n/a
2 2IFW Ki = 0.12 nM ACE PHE LYS PHE PSA LEU AAR n/a n/a
3 1S2K - TYR C9 H11 N O3 c1cc(ccc1C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2IFR - ACE PHE LYS PHE TA2 ALA LEU ARG NH2 n/a n/a
2 2IFW Ki = 0.12 nM ACE PHE LYS PHE PSA LEU AAR n/a n/a
3 1S2K - TYR C9 H11 N O3 c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACE PHE LYS PHE TA2 ALA LEU ARG NH2; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE PHE LYS PHE TA2 ALA LEU ARG NH2 1 1
2 ILE LEU ALA LYS PHE LEU HIS ARG LEU 0.489933 0.765625
3 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.486301 0.84127
4 PHE TYR ARG ALA LEU MET 0.482269 0.769231
5 ACE PHE LYS PHE PSA LEU AAR 0.468085 0.916667
6 GLY ASN PHE LEU GLN SER ARG 0.464286 0.793651
7 ACE PHE ALA TYR M3L SER NH2 0.458015 0.676056
8 VAL ALA PHE ARG SER 0.457364 0.779661
9 VAL LYS VAL VAL ALA LYS LYS TYR ARG ASN 0.455882 0.83871
10 ALA GLN PHE SER ALA SER ALA SER ARG 0.455224 0.758065
11 GLY ARG PHE ALA ALA ALA ILE ALA LYS 0.453901 0.770492
12 PHE ARG TYR LEU GLY 0.451852 0.793651
13 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.445205 0.78125
14 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.445161 0.819672
15 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.444444 0.746269
16 PHE LEU ALA TYR LYS 0.443609 0.737705
17 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.442857 0.809524
18 SER LEU ARG PHE LEU TYR GLU GLY 0.441379 0.8
19 GLU LEU ARG ARG LYS MET MET TYR MET 0.441379 0.746269
20 ARG ARG LEU ILE PHE NH2 0.439394 0.762712
21 ALA LYS PHE ARG HIS ASP 0.43662 0.738462
22 PHE ARG SER LYS GLY GLU GLU LEU PHE THR 0.435115 0.770492
23 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.434783 0.815385
24 GLY GLY LYS LYS ARG TYR LYS LEU 0.431655 0.793651
25 GLY GLY ARG LYS LYS TYR LYS LEU 0.431655 0.793651
26 GLY GLY LYS LYS LYS TYR ARG LEU 0.431655 0.793651
27 GLY ASN CYS PHE SER LYS ARG ARG ALA ALA 0.431507 0.761905
28 ASP ALA GLU PHE ARG HIS ASP 0.427536 0.762712
29 ARG HIS LYS ALY LEU MET PHE LYS 0.426752 0.746269
30 SER SER ILE GLU PHE ALA ARG LEU 0.426667 0.777778
31 SER GLU ILE GLU PHE ALA ARG LEU 0.425676 0.790323
32 SER SER ARG LYS GLU TYR TYR ALA 0.423358 0.806452
33 PHE LEU SER TYR LYS 0.422222 0.746032
34 ARG PRO GLY ASN PHE LEU GLN ASN ARG PRO 0.42069 0.813559
35 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.416667 0.78125
36 PHE GLU ASP LEU ARG LEU LEU SER PHE 0.410959 0.822581
37 ILE LEU ALA LYS PHE LEU HIS THR LEU 0.409091 0.742424
38 PAC DLY DLY DAR 0.408 0.733333
39 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.407895 0.681818
40 ACE ARG ARG B3L MEA NH2 0.406015 0.738462
41 ARG ARG PHE AIB ALA MET LEU ALA 0.403974 0.75
42 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.403974 0.774194
43 ARG GLY PHE ALA LEU M3L SER THR HIS GLY 0.403509 0.723684
44 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.402778 0.71875
45 ARG ASP ARG ALA ALA LYS LEU 0.401575 0.775862
46 THR PHE GLN ALA PSA LEU ARG GLU 0.401235 0.854839
47 1IP CYS PHE SER LYS PRO ARG 0.401235 0.675676
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE PHE LYS PHE TA2 ALA LEU ARG NH2; 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 : 2IFW; Ligand: ACE PHE LYS PHE PSA LEU AAR; 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: 2ifw.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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