Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE PHE LYS PHE PSA LEU AAR C:501;
D:501;
Valid;
Valid;
none;
none;
Ki = 0.12 nM
945.2 n/a O=C([...
ACY A:398;
B:400;
Invalid;
Invalid;
none;
none;
submit data
60.052 C2 H4 O2 CC(=O...
GOL A:416;
B:397;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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
Ligand no: 1; Ligand: ACE PHE LYS PHE PSA LEU AAR; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE PHE LYS PHE PSA LEU AAR 1 1
2 ACE PHE LYS PHE TA2 ALA LEU ARG NH2 0.48951 0.9
3 THR PHE GLN ALA PSA LEU ARG GLU 0.432258 0.916667
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: 22
This union binding pocket(no: 1) in the query (biounit: 2ifw.bio2) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5C5T AKG 0.04047 0.40092 2.42718
2 4FFG 0U8 0.0008974 0.4932 2.91262
3 3RGA LSB 0.003652 0.4375 2.91262
4 3B6R ADP 0.0148 0.40865 2.91262
5 5LN8 GAL 0.001736 0.46427 3.81679
6 2Z9I GLY ALA THR VAL 0.01608 0.42493 3.8835
7 1YXM ADE 0.03749 0.40462 3.8835
8 4B1L FRU 0.009358 0.43427 4.24242
9 5C79 PBU 0.006255 0.44422 4.66667
10 3P7G MAN 0.02738 0.42464 5.47945
11 4IMO PWZ 0.02945 0.41545 5.68182
12 1CEB AMH 0.01391 0.42739 6.81818
13 5MUL BDP 0.00788 0.44567 7.19258
14 5H4I 7HQ 0.001567 0.48874 7.30337
15 5AIG VPR 0.03549 0.40026 8
16 3KFF ZBT 0.015 0.42799 8.02469
17 3KFF XBT 0.015 0.42799 8.02469
18 1GUI BGC BGC BGC BGC BGC BGC 0.01233 0.43256 8.3871
19 5FU3 BGC BGC BGC 0.02365 0.41834 8.49057
20 4H6B 10Y 0.02533 0.40779 13.3333
21 4LO2 GAL BGC 0.03457 0.4105 20.4082
22 1PVC ILE SER GLU VAL 0.01391 0.4119 20.5882
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