Receptor
PDB id Resolution Class Description Source Keywords
2RAV 1.07 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:701;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
WO6 A:801;
Valid;
none;
Ki = 26 uM
247.838 O4 W [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: WO6; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 WO6 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: WO6; Similar ligands found: 55
No: Ligand Similarity coefficient
1 ART 1.0000
2 PEJ 1.0000
3 2PA 1.0000
4 2HP 1.0000
5 03S 1.0000
6 GB 0.9986
7 FUS 0.9966
8 FPO 0.9931
9 9XN 0.9916
10 TMO 0.9784
11 PO4 0.9782
12 TBU 0.9754
13 BF4 0.9706
14 8FH 0.9417
15 TB0 0.9360
16 TAN 0.9350
17 CNH 0.9349
18 HSW 0.9328
19 MCH 0.9233
20 CP2 0.9223
21 VSO 0.9216
22 MMQ 0.9178
23 2A3 0.9153
24 BEF 0.9124
25 1BP 0.9102
26 ETF 0.9094
27 LAC 0.9082
28 AF3 0.9060
29 78T 0.9044
30 2PO 0.9036
31 VN4 0.8969
32 IPA 0.8968
33 PPI 0.8940
34 PYR 0.8934
35 HVB 0.8877
36 GOA 0.8871
37 DZZ 0.8863
38 FAH 0.8852
39 TSZ 0.8845
40 F50 0.8841
41 ALA 0.8840
42 NIE 0.8831
43 GOL 0.8817
44 GXV 0.8817
45 KCS 0.8800
46 SEY 0.8790
47 GLY 0.8776
48 2A1 0.8765
49 ACM 0.8759
50 HBS 0.8749
51 ACT 0.8734
52 HBR 0.8715
53 GLV 0.8695
54 R3W 0.8673
55 AKR 0.8668
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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