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 1256 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 1068 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 922 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
Ligand no: 1; Ligand: VN4; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 VN4 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2RBK; Ligand: VN4; Similar sites found: 105
This union binding pocket(no: 1) in the query (biounit: 2rbk.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1L5Y BEF 0.00000006847 0.67869 None
2 4O6M C5P 0.02493 0.4007 1.14943
3 9LDT NAD 0.01462 0.43086 1.53257
4 4J36 FAD 0.03089 0.4091 1.53257
5 2VT3 ATP 0.008722 0.41392 1.86047
6 1LDN NAD 0.008287 0.44312 2.29885
7 2V3A FAD 0.01898 0.4278 2.29885
8 2PT9 2MH 0.02216 0.42346 2.29885
9 5T67 JHZ 0.03278 0.4202 2.29885
10 5DX9 T6P 0.00000036 0.41817 2.29885
11 5T67 SAH 0.03437 0.4157 2.29885
12 2PT9 S4M 0.02076 0.41302 2.29885
13 4IVG ANP 0.04106 0.41122 2.29885
14 1CZA G6P 0.009442 0.40972 2.29885
15 1X87 NAD 0.02185 0.40252 2.29885
16 1TMT DPN PRO ARG 0.02828 0.40394 2.3166
17 2FZW NAD 0.04713 0.41452 2.68097
18 4JK3 NAD 0.01189 0.4315 2.7027
19 2DKH FAD 0.01986 0.42643 3.06513
20 2DKH 3HB 0.02511 0.42643 3.06513
21 2XVF FAD 0.02492 0.41561 3.06513
22 4MP8 NAD 0.03731 0.41398 3.06513
23 5AHO TLA 0.008655 0.41175 3.06513
24 1TDF FAD 0.04752 0.40798 3.06513
25 3ZEU AGS 0.03384 0.40384 3.06513
26 1WG8 SAM 0.02946 0.40196 3.06513
27 3GRU AMP 0.001715 0.4667 3.44828
28 2P69 PLP 0.0001816 0.45956 3.44828
29 4L8V NAP 0.01644 0.42429 3.44828
30 1TE2 PGA 0.00001414 0.52228 3.53982
31 4OR7 NAP 0.02572 0.41065 3.63636
32 4FZV SAM 0.02454 0.40323 3.76569
33 2B82 ADN 0.0005848 0.48942 3.79147
34 3OCZ SRA 0.0000006257 0.46504 3.83142
35 4UUG PXG 0.006826 0.43714 3.83142
36 2HK9 NAP 0.04265 0.40459 3.83142
37 1Z5U CMP 0.0002508 0.49099 4.20561
38 3EF0 ALF 0.000005008 0.56938 4.21456
39 2YN4 39J 0.0003226 0.46163 4.23729
40 2JAR UMP 0.000006212 0.59587 4.5
41 1Z4O GL1 0.000004573 0.40785 4.52489
42 3JSX CC2 0.01846 0.42431 4.5977
43 1R6U TYM 0.01239 0.42151 4.5977
44 3JSX FAD 0.01429 0.41629 4.5977
45 1R6B ADP 0.009247 0.41043 4.5977
46 3NDJ SAH 0.04701 0.41027 4.5977
47 3NDJ JHZ 0.04701 0.41027 4.5977
48 1ZGD NAP 0.02829 0.40433 4.5977
49 1DL5 SAH 0.04489 0.40023 4.5977
50 4KQP GLN 0.007142 0.41694 4.74138
51 4J75 TYM 0.003847 0.45327 4.98084
52 1OMO NAD 0.0141 0.42144 4.98084
53 2VHW NAI 0.04557 0.40614 4.98084
54 1RQL VSO 0.0000005465 0.51342 5.36398
55 1BXG NAD 0.004251 0.45755 5.36398
56 3UCL CYH 0.01984 0.44594 5.36398
57 3UCL NAP 0.02116 0.44594 5.36398
58 3UCL FAD 0.01984 0.44594 5.36398
59 3WLE NAD 0.03681 0.41466 5.36398
60 5TZ9 7SD 0.0274 0.40354 5.36398
61 1L7E NAI 0.007557 0.43362 5.74713
62 1NM5 NAD 0.03201 0.42958 5.74713
63 4M37 SAH 0.007637 0.42677 5.74713
64 3GGO NAI 0.04903 0.41062 5.74713
65 3GGO ENO 0.04903 0.41062 5.74713
66 5E72 SAM 0.02119 0.40927 5.74713
67 1IXI 2HP 0.01016 0.403 5.74713
68 1AE1 NAP 0.03655 0.40931 6.13027
69 3Q3C NAD 0.01859 0.42142 6.51341
70 1CDO NAD 0.02648 0.41508 6.51341
71 1S7G APR 0.01996 0.42834 6.71937
72 1N07 ADP 0.02358 0.40166 6.74847
73 1N07 FMN 0.04531 0.40166 6.74847
74 1H6C NDP 0.002577 0.48512 6.89655
75 1H6C SIN 0.03336 0.42486 6.89655
76 2G5C NAD 0.02471 0.41744 6.89655
77 2CDU ADP 0.01627 0.40595 7.27969
78 1D4D FAD 0.02145 0.42412 7.66284
79 1P1C SAH 0.01546 0.41754 8.0402
80 1O5E 132 0.0189 0.40907 8.62745
81 1YNS HPO 0.0005922 0.46893 8.81226
82 1NV8 MEQ 0.04521 0.40318 8.81226
83 1NV8 SAM 0.04521 0.40318 8.81226
84 3T31 FAD 0.01547 0.44928 9.1954
85 3T31 DCQ 0.01629 0.44928 9.1954
86 1PL6 NAD 0.01579 0.41342 9.1954
87 1PL6 572 0.02985 0.41066 9.1954
88 1MV8 NAD 0.02066 0.4184 9.57854
89 3E81 SLB 0.000118 0.51343 9.7561
90 2IHT TPP 0.03032 0.41025 9.96169
91 4EHU ANP 0.03106 0.40288 9.96169
92 2AE2 NAP 0.03708 0.41684 10.3846
93 1LSS NAD 0.008776 0.42917 11.4286
94 1L7N ALF 0.0000000005782 0.72874 11.8483
95 1L7N AF3 0.0000000008002 0.6821 11.8483
96 3X0D SAH 0.02476 0.40342 12.2605
97 4FE3 U5P 0.00019 0.41002 12.6437
98 4HGP KDO 0.0000508 0.53881 12.7778
99 1QH9 LAC 0.00002063 0.5441 13.3621
100 1L7P SEP 0.0000000123 0.59318 13.7441
101 2BW7 APC 0.02587 0.43331 15.0685
102 4KQR VPP 0.01231 0.41994 15.3257
103 3B2Q ATP 0.02226 0.40987 18.3908
104 3L8G GMB 0.000394 0.43478 20.3209
105 3VXE DPN PRO ARG 0.02716 0.40685 23.5294
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