Receptor
PDB id Resolution Class Description Source Keywords
1KH5 2 Å EC: 3.1.3.1 E. COLI ALKALINE PHOSPHATASE MUTANT (D330N) MIMIC OF THE TRA STATES WITH ALUMINIUM FLUORIDE ESCHERICHIA COLI ALKALINE PHOSPHATASE HYDROLASE
Ref.: ARTIFICIAL EVOLUTION OF AN ENZYME ACTIVE SITE: STRU STUDIES OF THREE HIGHLY ACTIVE MUTANTS OF ESCHERICH ALKALINE PHOSPHATASE. J.MOL.BIOL. V. 316 941 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AF3 A:453;
B:953;
Valid;
Valid;
none;
none;
submit data
83.977 Al F3 F[Al]...
MG A:452;
B:952;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
ZN A:450;
A:451;
B:950;
B:951;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DPC 2.3 Å EC: 3.1.3.1 STRUCTURE OF E.COLI ALKALINE PHOSPHATASE MUTANT IN COMPLEX W PHOSPHORYLATED PEPTIDE ESCHERICHIA COLI ALKALINE PHOSPHATASE COMPLEX STRUCTURE PROTEIN KINASE HYDMAGNESIUM METAL-BINDING PHOSPHOPROTEIN
Ref.: DEVELOPMENT OF A UNIVERSAL PHOSPHORYLATED PEPTIDE-B PROTEIN FOR SIMULTANEOUS ASSAY OF KINASES BIOSENS.BIOELECTRON. V. 24 2871 2009
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1EW9 Ki = 0.6 mM MMQ C H3 O3 P S C(P(=O)([O....
2 3DPC Kd = 44 uM HIS ALA TPO PRO PRO LYS LYS GLU ALA ASP n/a n/a
3 1KH5 - AF3 Al F3 F[Al](F)F
4 1EW8 Ki = 5.5 mM PAE C2 H5 O5 P C(C(=O)O)P....
5 1KHJ - AF3 Al F3 F[Al](F)F
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1EW9 Ki = 0.6 mM MMQ C H3 O3 P S C(P(=O)([O....
2 3DPC Kd = 44 uM HIS ALA TPO PRO PRO LYS LYS GLU ALA ASP n/a n/a
3 1KH5 - AF3 Al F3 F[Al](F)F
4 1EW8 Ki = 5.5 mM PAE C2 H5 O5 P C(C(=O)O)P....
5 1KHJ - AF3 Al F3 F[Al](F)F
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1EW9 Ki = 0.6 mM MMQ C H3 O3 P S C(P(=O)([O....
2 3DPC Kd = 44 uM HIS ALA TPO PRO PRO LYS LYS GLU ALA ASP n/a n/a
3 1KH5 - AF3 Al F3 F[Al](F)F
4 1EW8 Ki = 5.5 mM PAE C2 H5 O5 P C(C(=O)O)P....
5 1KHJ - AF3 Al F3 F[Al](F)F
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AF3; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 AF3 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: AF3; Similar ligands found: 94
No: Ligand Similarity coefficient
1 VN4 1.0285
2 IPA 1.0000
3 78T 1.0000
4 2PO 1.0000
5 MCH 1.0000
6 BEF 1.0000
7 KCS 1.0000
8 SEY 0.9990
9 ACM 0.9942
10 ACT 0.9874
11 J3K 0.9627
12 2A1 0.9622
13 2A3 0.9619
14 61G 0.9597
15 GOA 0.9577
16 GLV 0.9565
17 ALA 0.9525
18 FAH 0.9524
19 F50 0.9509
20 PPI 0.9502
21 TSZ 0.9499
22 CP2 0.9449
23 AKR 0.9449
24 HVB 0.9437
25 HAE 0.9415
26 MGX 0.9370
27 F3V 0.9368
28 AGU 0.9362
29 EDO 0.9361
30 1BP 0.9359
31 GLY 0.9357
32 BRP 0.9352
33 NHY 0.9348
34 TCV 0.9343
35 BRJ 0.9338
36 73M 0.9335
37 NMU 0.9322
38 NIE 0.9320
39 R3W 0.9282
40 ATO 0.9262
41 CB0 0.9235
42 CPT 0.9198
43 BXA 0.9166
44 MSM 0.9085
45 FPO 0.9074
46 WO6 0.9060
47 ABA 0.9054
48 3CL 0.9035
49 OSM 0.9018
50 2PA 0.9014
51 N2O 0.9003
52 SO2 0.9002
53 NOE 0.8977
54 TBU 0.8967
55 2HP 0.8966
56 ALF 0.8962
57 GXV 0.8958
58 GOL 0.8958
59 FUS 0.8957
60 03S 0.8954
61 3GR 0.8948
62 TMO 0.8940
63 HP4 0.8933
64 DTZ 0.8932
65 GB 0.8929
66 PXO 0.8910
67 D2P 0.8910
68 9A4 0.8863
69 BF4 0.8858
70 BBX 0.8853
71 AXO 0.8831
72 PO4 0.8826
73 PEJ 0.8808
74 ART 0.8801
75 1CB 0.8786
76 CYS 0.8784
77 PZO 0.8778
78 6SP 0.8762
79 IMD 0.8760
80 TRI 0.8755
81 HUH 0.8749
82 QPT 0.8745
83 GBL 0.8706
84 9XN 0.8705
85 BAQ 0.8668
86 OXM 0.8637
87 3MT 0.8625
88 AMT 0.8624
89 LAC 0.8579
90 2OP 0.8576
91 PYR 0.8571
92 3ZS 0.8559
93 3TR 0.8554
94 ATQ 0.8519
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DPC; Ligand: HIS ALA TPO PRO PRO LYS LYS GLU ALA ASP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3dpc.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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