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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: 20
No: Ligand ECFP6 Tc MDL keys Tc
1 GLY PHE 1 1
2 GLY TYR 0.632653 0.846154
3 ACE PHE 0.630435 0.657143
4 ALA PHE 0.6 0.823529
5 ASP PHE 0.555556 0.783784
6 BE2 GLY PHE 0.5 0.733333
7 ASP SER GLY PHE SER PHE GLY SER LYS 0.492308 0.744186
8 THR LEU MET THR GLY GLN LEU GLY LEU PHE 0.468354 0.785714
9 ALA LEU ASP LEU PHE 0.454545 0.707317
10 ING 0.45098 0.609756
11 PHE LEU 0.440678 0.736842
12 GLY PHE GLU PRO 0.435897 0.66
13 SFK 0.431034 0.634146
14 PHE ALA 0.428571 0.8
15 GLY ASP 0.425532 0.833333
16 ASP ASP MET GLY PHE GLY LEU PHE ASP 0.419753 0.75
17 ASP ASP ASP MET GLY PHE GLY LEU PHE ASP 0.419753 0.75
18 TYR GLN PHE 0.416667 0.644444
19 GLU THR LEU GLU ASP SER VAL PHE 0.410959 0.688889
20 ALA GLU THR PHE 0.410959 0.644444
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2HU5; Ligand: GLY PHE; Similar sites found with APoc: 102
This union binding pocket(no: 1) in the query (biounit: 2hu5.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 4G86 BNT 1.76056
3 3QT6 2P0 2.10843
4 2WKW W22 2.13415
5 2YFO GLA 2.23368
6 2YFO GAL 2.23368
7 3KMZ EQO 2.25564
8 1UWC FER 2.29885
9 3WGT FAD 2.30548
10 5J32 IPM 2.48139
11 4DXJ 0M9 2.48619
12 3LN0 52B 2.74914
13 5KF6 TFB 2.74914
14 3WMX THR 2.7933
15 5AOA PPI 2.7972
16 4O1Z MXM 2.81195
17 1LBT T80 2.83912
18 5ZYN FAD 2.9724
19 2Q1A 2KT 3.07167
20 4CIB 7UZ 3.07692
21 5ZI9 FLC 3.09278
22 5A1S FLC 3.125
23 3NB0 G6P 3.2646
24 6A4R ASP 3.39623
25 4JUI EGR 3.40426
26 1Q7E MET 3.73832
27 5NM7 GLY 3.7594
28 4V3I ASP LEU THR ARG PRO 3.89105
29 3KFC 61X 3.95257
30 4DK7 0KS 4.04858
31 3DEK RXD 4.41767
32 2UUU FAD 4.46735
33 2F5T MAL 4.72103
34 2V57 PRL 4.73684
35 5C1M OLC 4.8
36 1Y7I SAL 4.85075
37 5X80 SAL 5
38 5JIB OIA 5.04451
39 5AAV GW5 5.15873
40 5ZUN 9JX 5.2459
41 2QZZ EMF 5.34591
42 2QZZ NAP 5.34591
43 5FPN KYD 5.6701
44 5W7B MYR 5.67376
45 1WM1 PTB 5.67823
46 4D52 GXL 5.71429
47 1UO4 PIH 5.88235
48 1UO5 PIH 5.88235
49 1GT6 OLA 5.94796
50 3KP6 SAL 5.96026
51 2E2R 2OH 6.14754
52 5LX9 OLB 6.18893
53 5O22 C3R 6.22837
54 5Z75 NAD 6.72783
55 2OHV NHL 6.81818
56 5XH2 NPO 6.87023
57 4A3X LAT 7.04846
58 3BF8 MLA 7.05882
59 1IUP ALQ 7.0922
60 1LLF F23 7.11611
61 4WGF HX2 7.31707
62 2RHW C0E 7.42049
63 3FAL LO2 7.5188
64 3OG9 MLT 7.6555
65 1HBK MYR 7.86517
66 5ZRR 9J3 7.92453
67 4TQK NAG 8.12808
68 3HSS MLA 8.19113
69 2WUF KEM 8.59107
70 4LXH C1E 8.66426
71 5CXX FER 8.72727
72 1A8S PPI 9.15751
73 1A05 IPM 9.49721
74 1XZ3 ICF 9.77011
75 3IVM ZPR 9.79381
76 1A8U BEZ 10.1083
77 4ZXF 4S7 10.5882
78 4O4Z N2O 11.039
79 3KYQ DPV 11.0553
80 1WHT BZS 11.1111
81 4CSD MFU 11.3971
82 4OB6 S2T 11.4369
83 4AZP A9M 12.3188
84 5HC0 NPO 12.3288
85 6IKG MET ALA ALA 13.9175
86 4ODV GP1 Z9M 13.9535
87 1XRO LEU 13.9932
88 4G9E C4L 15.0538
89 3EQ9 X97 15.8076
90 2BUC 008 15.9794
91 2BKL ZAH 15.9794
92 2BOS GLA GAL GLC 16.1765
93 6EOP SER LEU ARG PHE LEU TYR GLU GLY 16.323
94 1RWQ 5AP 16.323
95 1JT2 FER 16.791
96 6F7X MFU 20
97 2OCI TYC 22.0472
98 3QM1 ZYC 23.0189
99 3IPQ 965 24
100 4OGQ 7PH 29.7297
101 2WTN FER 31.0757
102 4MGA 27L 46.1538
Pocket No.: 2; Query (leader) PDB : 2HU5; Ligand: GLY PHE; Similar sites found with APoc: 17
This union binding pocket(no: 2) in the query (biounit: 2hu5.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 5LGA 6VH 1.66667
2 1ON3 DXX 1.91205
3 5IKH 6BW 2.36364
4 6CB2 OLC 3.07167
5 5UAO FAD 3.14233
6 6MVU K4V 3.2646
7 3EWC MCF 4.31267
8 3E8T UQ8 4.54545
9 2HZL PYR 4.93151
10 1JGS SAL 6.52174
11 4EXO PYR 8.21918
12 5ZMY TAR 8.9172
13 6GI2 8SW 9.92908
14 4O08 PO6 9.96885
15 6AMI TRP 10.8586
16 3A4V PYR 11.6719
17 1MT1 AG2 17.3077
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