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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 293 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 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....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 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: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 3A2 1 1
2 DPN PRO ARG 0.401709 0.681159
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3AHO; Ligand: 3A2; Similar sites found with APoc: 107
This union binding pocket(no: 1) in the query (biounit: 3aho.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 5MRH Q9Z 1.06383
2 5L44 K26 1.24113
3 3DWB RDF 1.24113
4 5IUY BOG 1.54525
5 2XQ0 BES 1.77305
6 2ZXG S23 1.95035
7 3N75 G4P 2.12766
8 3HBV ALA LYS ALA SER GLN ALA ALA 2.38095
9 1VJE MSE 2.40964
10 1INN MET 2.40964
11 3ZVS MLI 2.5
12 1KAP GLY SER ASN SER 2.50522
13 2J83 BAT 2.67176
14 2FV5 541 2.68199
15 1BKC INN 2.73438
16 5ZI7 GLU 2.83688
17 5WHT SIA 2.89855
18 5WHT SIA GAL 2.89855
19 5WHT SIA GAL GLC 2.89855
20 4B1X LAB 2.92553
21 4QHP 32Q 3.01418
22 3OGN 3OG 3.22581
23 4RDL FUC GAL NDG FUC 3.24675
24 5WBF LAC 3.33333
25 3Q2H QHF 3.367
26 4BXK 1IU 3.36879
27 5AMC GLY NIY 3.36879
28 4WKI 3PW 3.40426
29 3BIB PSF 3.44828
30 2W14 WR2 3.46535
31 3HYW DCQ 3.48837
32 1M2Z BOG 3.50195
33 1R55 097 3.73832
34 4TMN 0PK 3.79747
35 1YP1 LYS ASN LEU 3.9604
36 5XJ7 87O 3.9801
37 1FBL HTA 4.05405
38 1Z0N BCD 4.16667
39 4C01 QY9 4.25532
40 4B52 RDF 4.27632
41 2P3I MNA 4.34783
42 1LQY BB2 4.34783
43 3G5K BB2 4.37158
44 5YEE LAB 4.41176
45 1Y79 GLY ASP 4.43262
46 1Y79 LYS TRP 4.43262
47 2VJ8 HA2 4.43262
48 5E58 CPZ 4.46247
49 5CC2 CKA 4.5283
50 4KX8 L2O VAL VAL ASP 4.60993
51 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 4.60993
52 5H0U HIS HIS HIS HIS HIS HIS 4.70588
53 1RM8 BAT 4.73373
54 2TCL RO4 4.73373
55 1WLJ U5P 4.7619
56 2OKL BB2 4.86486
57 4ZW3 4S9 4.96454
58 5MTE BB2 5.10949
59 1WS1 BB2 5.12821
60 4K90 MLA 5.14139
61 3M6P BB2 5.18135
62 3WV1 WHH 5.26316
63 5LX9 OLB 5.28169
64 1RL4 BRR 5.31915
65 2YB9 HA0 5.31915
66 3G2Y GF4 5.32319
67 5OCM 9RH 5.49828
68 4GAA BES 5.67376
69 5O7E 9NB 5.85242
70 4RYV ZEA 6.45161
71 3C88 ARG ARG GLY CYS NH2 6.48148
72 5A0R ACE GLU VAL ASN PRO 6.56566
73 5ZZA LAB 6.61157
74 4P25 FUC GAL NAG FUC 6.62252
75 1KQR MNA 6.70391
76 5C1M OLC 6.75676
77 4WZV E40 6.875
78 4CA5 3EF 6.91489
79 1MMQ RRS 7.05882
80 3O5N BR0 7.14286
81 4DV8 0LX 7.60456
82 4IN9 SER TRP PHE PRO 8.43373
83 5O6Y 5YA 8.8785
84 2VWA PTY 8.91089
85 3E3U NVC 9.13706
86 5YRJ BGC GLC 9.15493
87 4MGA 27L 9.41177
88 4MGB XDH 9.41177
89 1Q1Y BB2 9.42408
90 1G27 BB1 9.52381
91 4OKE AMP 9.52381
92 3UUA 0CZ 9.56175
93 4TV1 36M 9.56175
94 4DD8 BAT 9.61539
95 3UWB BB2 9.74026
96 1QJI PKF 10
97 5N1P 8GK 10.1942
98 4DR9 BB2 10.4167
99 2V57 PRL 10.5263
100 1S17 GNR 10.6383
101 5ZZB LAB 11.0294
102 5LWY OLB 12.605
103 4DS0 A2G GAL NAG FUC 12.8834
104 4OGQ 7PH 21.6216
105 4YEF 4CQ 22.4719
106 1Q3A NGH 27.2727
107 3MN5 LAB 28.9474
Pocket No.: 2; Query (leader) PDB : 3AHO; Ligand: 3A2; Similar sites found with APoc: 17
This union binding pocket(no: 2) in the query (biounit: 3aho.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 4MRP GSH 1.59574
2 2AF6 FAD 1.93798
3 4LED XXR 2.23881
4 3TII ANP 2.63158
5 6BE0 IHP 2.64901
6 5F05 GSH 2.83019
7 3PH4 AOS 2.95858
8 3HEE R5P 3.3557
9 4JE7 BB2 3.5533
10 5F7J ADE 5.3125
11 4G0P U5P 6.12245
12 5WHU SIA GAL 8.05369
13 3WFD AXO 8.90411
14 5HYR EST 9.30233
15 4MG9 27K 9.41177
16 5TPV TYD 11.7647
17 2EA1 GPG 17.551
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