Receptor
PDB id Resolution Class Description Source Keywords
2HU5 2 Å EC: 3.4.19.1 BINDING OF INHIBITORS BY ACYLAMINOACYL-PEPTIDASE AEROPYRUM PERNIX ALPHA/BETA HYDROLASE BETA-PROPELLER ENZYME-INHIBITOR COMPLHYDROLASE
Ref.: THE ACYLAMINOACYL PEPTIDASE FROM AEROPYRUM PERNIX K TO BE AN EXOPEPTIDASE DISPLAYS ENDOPEPTIDASE ACTIVI J.MOL.BIOL. V. 368 509 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLY PHE A:1001;
B:2001;
Valid;
Valid;
none;
none;
submit data
222.244 n/a O=C([...
GOL A:3003;
A:3004;
A:3005;
B:3001;
B:3002;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
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
2HU5 2 Å EC: 3.4.19.1 BINDING OF INHIBITORS BY ACYLAMINOACYL-PEPTIDASE AEROPYRUM PERNIX ALPHA/BETA HYDROLASE BETA-PROPELLER ENZYME-INHIBITOR COMPLHYDROLASE
Ref.: THE ACYLAMINOACYL PEPTIDASE FROM AEROPYRUM PERNIX K TO BE AN EXOPEPTIDASE DISPLAYS ENDOPEPTIDASE ACTIVI J.MOL.BIOL. V. 368 509 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 2HU8 - BE2 GLY PHE n/a n/a
2 2HU5 - GLY PHE n/a n/a
3 2HU7 - ACE PHE n/a n/a
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 2HU8 - BE2 GLY PHE n/a n/a
2 2HU5 - GLY PHE n/a n/a
3 2HU7 - ACE PHE n/a n/a
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 2HU8 - BE2 GLY PHE n/a n/a
2 2HU5 - GLY PHE n/a n/a
3 2HU7 - ACE PHE n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLY PHE; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 GLY PHE 1 1
2 GLY TYR 0.632653 0.805556
3 ALA PHE 0.6 0.833333
4 ASP PHE 0.555556 0.787879
5 BE2 GLY PHE 0.507937 0.690476
6 ACE LEU PHE 0.47541 0.675676
7 ASP SER GLY PHE SER PHE GLY SER LYS 0.469697 0.666667
8 LYS ALC LYS 0.46875 0.692308
9 THR LEU MET THR GLY GLN LEU GLY LEU PHE 0.468354 0.690476
10 ALA LEU ASP LEU PHE 0.454545 0.666667
11 PHE LEU 0.448276 0.735294
12 SFK 0.431034 0.615385
13 GLU THR LEU GLU ASP SER VAL PHE 0.430556 0.613636
14 GLY ASP 0.425532 0.8125
15 ALA GLU THR PHE 0.424658 0.604651
16 GLY PHE GLU PRO 0.417722 0.604167
17 ASP ASP ASP MET GLY PHE GLY LEU PHE ASP 0.402439 0.674419
18 ASP ASP MET GLY PHE GLY LEU PHE ASP 0.402439 0.674419
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2HU5; Ligand: GLY PHE; Similar sites found: 45
This union binding pocket(no: 1) in the query (biounit: 2hu5.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WKW W22 0.008455 0.40116 2.13415
2 1UWC FER 0.01053 0.40069 2.29885
3 5J32 IPM 0.01835 0.40376 2.48139
4 5KF6 TFB 0.008064 0.40331 2.74914
5 3WMX THR 0.005545 0.40566 2.7933
6 5AOA PPI 0.00003974 0.53551 2.7972
7 2Q1A 2KT 0.01561 0.40908 3.07167
8 4CIB 7UZ 0.001204 0.46547 3.07692
9 4JUI EGR 0.0003135 0.49276 3.40426
10 1VPD TLA 0.009997 0.42086 3.67893
11 4V3I ASP LEU THR ARG PRO 0.01817 0.40464 3.89105
12 2V57 PRL 0.01561 0.40819 4.73684
13 5C1M OLC 0.0003842 0.47786 4.8
14 1Y7I SAL 0.004462 0.4324 4.85075
15 5JIB OIA 0.0001451 0.52149 5.04451
16 1WM1 PTB 0.00006739 0.49569 5.67823
17 4D52 GXL 0.01405 0.40499 5.71429
18 1UO4 PIH 0.005941 0.43436 5.88235
19 1UO5 PIH 0.02414 0.40982 5.88235
20 1GT6 OLA 0.0009751 0.44345 5.94796
21 3KP6 SAL 0.005156 0.43138 5.96026
22 2OHV NHL 0.01446 0.40238 6.81818
23 4A3X LAT 0.02296 0.40499 7.04846
24 3BF8 MLA 0.01682 0.40395 7.05882
25 3OG9 MLT 0.01066 0.41511 7.6555
26 1HBK MYR 0.03157 0.40338 7.86517
27 3HSS MLA 0.00009103 0.47099 8.19113
28 5CXX FER 0.0002066 0.47952 8.72727
29 1A8S PPI 0.0000186 0.5532 9.15751
30 1A05 IPM 0.0151 0.40851 9.49721
31 1XZ3 ICF 0.02772 0.40869 9.77011
32 1A8U BEZ 0.0003478 0.49277 10.1083
33 3KYQ DPV 0.009907 0.41506 11.0553
34 1WHT BZS 0.001042 0.4709 11.1111
35 4OB6 S2T 0.006555 0.40027 11.4369
36 4G9E C4L 0.005043 0.40558 15.0538
37 3EQ9 X97 0.0007348 0.42461 15.8076
38 2BUC 008 0.0001573 0.46974 15.9794
39 2BKL ZAH 0.001858 0.43552 15.9794
40 2BOS GLA GAL GLC 0.01329 0.40019 16.1765
41 1JT2 FER 0.006962 0.42261 16.791
42 2OCI TYC 0.002568 0.4461 22.0472
43 3QM1 ZYC 0.0005621 0.45947 23.0189
44 2WTN FER 0.0007735 0.46424 31.0757
45 4MGA 27L 0.0147 0.41482 46.1538
Pocket No.: 2; Query (leader) PDB : 2HU5; Ligand: GLY PHE; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 2hu5.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.01213 0.41503 None
2 1JGS SAL 0.006383 0.4015 6.52174
3 4EXO PYR 0.01367 0.40608 8.21918
4 4O08 PO6 0.01725 0.40025 9.96885
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