Receptor
PDB id Resolution Class Description Source Keywords
3AHO 1.88 Å EC: 7.-.-.- PZ PEPTIDASE A WITH INHIBITOR 2 GEOBACILLUS SP. MO-1 HYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: THE EXQUISITE STRUCTURE AND REACTION MECHANISM OF B PZ-PEPTIDASE A TOWARD COLLAGENOUS PEPTIDES: X-RAY CRYSTALLOGRAPHIC STRUCTURE ANALYSIS OF PZ-PEPTIDASE REVEALS DIFFERENCES FROM MAMMALIAN THIMET OLIGOPEPT J.BIOL.CHEM. V. 285 34972 2
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3A2 A:566;
B:566;
Valid;
Valid;
none;
none;
Ki = 88.9 nM
621.662 C29 H44 N5 O8 P CCCCC...
ACT A:567;
A:568;
A:569;
B:567;
B:568;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
ZN A:565;
B:565;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3AHO 1.88 Å EC: 7.-.-.- PZ PEPTIDASE A WITH INHIBITOR 2 GEOBACILLUS SP. MO-1 HYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: THE EXQUISITE STRUCTURE AND REACTION MECHANISM OF B PZ-PEPTIDASE A TOWARD COLLAGENOUS PEPTIDES: X-RAY CRYSTALLOGRAPHIC STRUCTURE ANALYSIS OF PZ-PEPTIDASE REVEALS DIFFERENCES FROM MAMMALIAN THIMET OLIGOPEPT J.BIOL.CHEM. V. 285 34972 2
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 3AHO Ki = 88.9 nM 3A2 C29 H44 N5 O8 P CCCCC(C(=O....
2 3AHN Ki = 90.1 nM 3A1 C29 H41 N4 O8 P C[C@H](C[P....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 families.
1 3AHO Ki = 88.9 nM 3A2 C29 H44 N5 O8 P CCCCC(C(=O....
2 3AHN Ki = 90.1 nM 3A1 C29 H41 N4 O8 P C[C@H](C[P....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 3AHO Ki = 88.9 nM 3A2 C29 H44 N5 O8 P CCCCC(C(=O....
2 3AHN Ki = 90.1 nM 3A1 C29 H41 N4 O8 P C[C@H](C[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3A2; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3A2 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3AHO; Ligand: 3A2; Similar sites found: 68
This union binding pocket(no: 1) in the query (biounit: 3aho.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5MRH Q9Z 0.01476 0.41599 1.06383
2 5L44 K26 0.0000004974 0.50456 1.24113
3 3DWB RDF 0.00178 0.45238 1.24113
4 2ZXG S23 0.001079 0.42785 1.95035
5 3DBK RDF 0.0008444 0.44932 2.32558
6 3HBV ALA LYS ALA SER GLN ALA ALA 0.0008324 0.46831 2.38095
7 1INN MET 0.03193 0.40595 2.40964
8 3ZVS MLI 0.001827 0.45428 2.5
9 1KAP GLY SER ASN SER 0.001345 0.45825 2.50522
10 2J83 BAT 0.006677 0.40632 2.67176
11 1BKC INN 0.0003174 0.48851 2.73438
12 4B1X LAB 0.009293 0.42623 2.92553
13 4QHP 32Q 0.0006974 0.4448 3.01418
14 3OGN 3OG 0.008315 0.41233 3.22581
15 4RDL FUC GAL NDG FUC 0.03532 0.40127 3.24675
16 3Q2H QHF 0.007719 0.40683 3.367
17 5AMC GLY NIY 0.00007369 0.53274 3.36879
18 4BXK 1IU 0.0000003853 0.4822 3.36879
19 4WKI 3PW 0.007861 0.42121 3.40426
20 3BIB PSF 0.01817 0.41194 3.44828
21 2W14 WR2 0.001345 0.45342 3.46535
22 3HYW DCQ 0.03288 0.40123 3.48837
23 1M2Z BOG 0.006123 0.44304 3.50195
24 1R55 097 0.008508 0.42818 3.73832
25 4TMN 0PK 0.000812 0.4346 3.79747
26 4UY1 TJM 0.0194 0.40216 3.81679
27 1YP1 LYS ASN LEU 0.004055 0.44972 3.9604
28 4C01 QY9 0.02121 0.40602 4.25532
29 4B52 RDF 0.0005825 0.47056 4.27632
30 2P3I MNA 0.008339 0.43975 4.34783
31 1LQY BB2 0.003992 0.42319 4.34783
32 1Y79 LYS TRP 0.0000004202 0.6464 4.43262
33 1Y79 GLY ASP 0.0001227 0.53494 4.43262
34 4KX8 L2O VAL VAL ASP 0.002072 0.42834 4.60993
35 1RM8 BAT 0.0007951 0.48654 4.73373
36 2TCL RO4 0.002586 0.42417 4.73373
37 1WLJ U5P 0.006539 0.43858 4.7619
38 2OKL BB2 0.0121 0.4014 4.86486
39 4ZW3 4S9 0.0004654 0.45473 4.96454
40 1WS1 BB2 0.004391 0.42515 5.12821
41 4K90 MLA 0.007437 0.43224 5.14139
42 3WV1 WHH 0.01262 0.40185 5.26316
43 1RL4 BRR 0.001579 0.47105 5.31915
44 3G2Y GF4 0.02433 0.40188 5.32319
45 4GAA BES 0.0004987 0.46872 5.67376
46 4ARF IP8 GLY PRO ALA 0.0002401 0.48334 5.83756
47 5A0R ACE GLU VAL ASN PRO 0.000772 0.43537 6.56566
48 1KQR MNA 0.008659 0.43909 6.70391
49 4WZV E40 0.003793 0.4043 6.875
50 4CA5 3EF 0.0000005515 0.42474 6.91489
51 1MMQ RRS 0.001766 0.43918 7.05882
52 3O5N BR0 0.02111 0.43728 7.14286
53 4DV8 0LX 0.0005752 0.45089 7.60456
54 4IN9 SER TRP PHE PRO 0.002163 0.47039 8.43373
55 2VWA PTY 0.02608 0.41754 8.91089
56 3E3U NVC 0.002138 0.44393 9.13706
57 4MGA 27L 0.002523 0.45942 9.41177
58 4MGB XDH 0.007239 0.4115 9.41177
59 1Q1Y BB2 0.007952 0.41699 9.42408
60 1G27 BB1 0.003462 0.42225 9.52381
61 3UUA 0CZ 0.00572 0.43228 9.56175
62 1QJI PKF 0.002244 0.4386 10
63 4DR9 BB2 0.001833 0.44265 10.4167
64 2V57 PRL 0.0156 0.41988 10.5263
65 1S17 GNR 0.004141 0.41881 10.6383
66 4DS0 A2G GAL NAG FUC 0.01058 0.43069 12.8834
67 1Q3A NGH 0.002329 0.45675 27.2727
68 3MN5 LAB 0.03565 0.40028 28.9474
69 4B1Y LAB 0.008374 0.42853 50
Pocket No.: 2; Query (leader) PDB : 3AHO; Ligand: 3A2; Similar sites found: 11
This union binding pocket(no: 2) in the query (biounit: 3aho.bio2) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MRP GSH 0.02735 0.40847 1.59574
2 2AF6 FAD 0.02649 0.43941 1.93798
3 4LED XXR 0.02075 0.40729 2.23881
4 3TII ANP 0.0257 0.40255 2.63158
5 3PH4 AOS 0.01588 0.41718 2.95858
6 3HEE R5P 0.02381 0.40811 3.3557
7 5E58 CPZ 0.02223 0.40681 4.46247
8 4ZYB 4SQ 0.03179 0.4056 5.97015
9 4G0P U5P 0.04166 0.40171 6.12245
10 3WFD AXO 0.04732 0.40781 8.90411
11 4MG9 27K 0.03912 0.40079 9.41177
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