Receptor
PDB id Resolution Class Description Source Keywords
2RBK 1 Å NON-ENZYME: OTHER X-RAY CRYSTALLOGRAPHIC STRUCTURES SHOW CONSERVATION OF A TRI BIPYRAMIDAL INTERMEDIATE IN A PHOSPHORYL-TRANSFER SUPERFAMI BACTEROIDES THETAIOTAOMICRON HAD-LIKE PHOSPHATASE UNKNOWN FUNCTION
Ref.: THE CATALYTIC SCAFFOLD OF THE HALOALKANOIC ACID DEH ENZYME SUPERFAMILY ACTS AS A MOLD FOR THE TRIGONAL BIPYRAMIDAL TRANSITION STATE. PROC.NATL.ACAD.SCI.USA V. 105 5687 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:501;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
VN4 A:601;
Valid;
none;
Ki = 510 nM
98.94 O3 V [O-][...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2RBK 1 Å NON-ENZYME: OTHER X-RAY CRYSTALLOGRAPHIC STRUCTURES SHOW CONSERVATION OF A TRI BIPYRAMIDAL INTERMEDIATE IN A PHOSPHORYL-TRANSFER SUPERFAMI BACTEROIDES THETAIOTAOMICRON HAD-LIKE PHOSPHATASE UNKNOWN FUNCTION
Ref.: THE CATALYTIC SCAFFOLD OF THE HALOALKANOIC ACID DEH ENZYME SUPERFAMILY ACTS AS A MOLD FOR THE TRIGONAL BIPYRAMIDAL TRANSITION STATE. PROC.NATL.ACAD.SCI.USA V. 105 5687 2008
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 2RBK Ki = 510 nM VN4 O3 V [O-][V](=O....
2 2RAR Ki = 700 uM VN4 O3 V [O-][V](=O....
3 2RB5 Ki = 65 uM WO6 O4 W [O-][W](=O....
4 2RAV Ki = 26 uM WO6 O4 W [O-][W](=O....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 2RBK Ki = 510 nM VN4 O3 V [O-][V](=O....
2 2RAR Ki = 700 uM VN4 O3 V [O-][V](=O....
3 2RB5 Ki = 65 uM WO6 O4 W [O-][W](=O....
4 2RAV Ki = 26 uM WO6 O4 W [O-][W](=O....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 2RBK Ki = 510 nM VN4 O3 V [O-][V](=O....
2 2RAR Ki = 700 uM VN4 O3 V [O-][V](=O....
3 2RB5 Ki = 65 uM WO6 O4 W [O-][W](=O....
4 2RAV Ki = 26 uM WO6 O4 W [O-][W](=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: VN4; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 VN3 1 1
2 VN4 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: VN4; Similar ligands found: 63
No: Ligand Similarity coefficient
1 AF3 1.0285
2 BEF 1.0259
3 MCH 1.0000
4 2PO 0.9972
5 KCS 0.9970
6 78T 0.9917
7 IPA 0.9819
8 SEY 0.9510
9 ACM 0.9400
10 ACT 0.9300
11 BRP 0.9290
12 CP2 0.9276
13 73M 0.9263
14 TSZ 0.9222
15 ALA 0.9217
16 TCV 0.9205
17 61G 0.9199
18 2A1 0.9184
19 2A3 0.9141
20 J3K 0.9139
21 F50 0.9073
22 GOA 0.9042
23 ATO 0.9038
24 CPT 0.9023
25 F3V 0.9018
26 FAH 0.9017
27 PPI 0.9017
28 BRJ 0.9012
29 HVB 0.8997
30 GLY 0.8993
31 1BP 0.8993
32 GLV 0.8980
33 AKR 0.8978
34 WO6 0.8969
35 HAE 0.8956
36 ABA 0.8942
37 R3W 0.8930
38 MGX 0.8928
39 CB0 0.8909
40 AGU 0.8894
41 GOL 0.8892
42 GXV 0.8892
43 MSM 0.8881
44 OSM 0.8865
45 DTZ 0.8863
46 3GR 0.8862
47 NIE 0.8859
48 NMU 0.8838
49 NHY 0.8817
50 EDO 0.8791
51 ALF 0.8785
52 BXA 0.8743
53 2PA 0.8726
54 9XN 0.8713
55 CYS 0.8701
56 ART 0.8696
57 PEJ 0.8685
58 FPO 0.8661
59 03S 0.8640
60 2HP 0.8622
61 GB 0.8618
62 SO2 0.8541
63 TBU 0.8534
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2RBK; Ligand: VN4; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 2rbk.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1L7N AF3 11.8483
2 1L7N AF3 11.8483
3 1L7N ALF 11.8483
4 1L7N ALF 11.8483
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