Receptor
PDB id Resolution Class Description Source Keywords
4EE7 1.67 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF THE NOVEL PHENAZINE PRENYLTRANSFERASE E COMPLEX WITH S-THIOLODIPHOSPHATE (METHYLATED) STREPTOMYCES CINNAMONENSIS PT FOLD DIHYDROPHENAZINE CARBOXYLATE PRENYLTRANSFERASE TRA
Ref.: STRUCTURE-BASED ENGINEERING INCREASED THE CATALYTIC RATE OF A NOVEL PHENAZINE PRENYLTRANSFERASE. PLOS ONE V. 7 48427 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:406;
Invalid;
none;
submit data
35.453 Cl [Cl-]
PG4 A:402;
A:403;
B:401;
B:402;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
194.226 C8 H18 O5 C(COC...
PIS A:401;
Valid;
none;
submit data
193.033 H3 O6 P2 S OP(=O...
SO4 A:404;
A:405;
B:403;
B:404;
B:405;
B:406;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4EE7 1.67 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF THE NOVEL PHENAZINE PRENYLTRANSFERASE E COMPLEX WITH S-THIOLODIPHOSPHATE (METHYLATED) STREPTOMYCES CINNAMONENSIS PT FOLD DIHYDROPHENAZINE CARBOXYLATE PRENYLTRANSFERASE TRA
Ref.: STRUCTURE-BASED ENGINEERING INCREASED THE CATALYTIC RATE OF A NOVEL PHENAZINE PRENYLTRANSFERASE. PLOS ONE V. 7 48427 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 4EE7 - PIS H3 O6 P2 S OP(=O)(O)O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 211 families.
1 4EE7 - PIS H3 O6 P2 S OP(=O)(O)O....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 4EE7 - PIS H3 O6 P2 S OP(=O)(O)O....
2 1ZDW - GST C10 H20 O6 P2 S CC(=CCCC(=....
3 1ZCW - GPP C10 H20 O7 P2 CC(=CCC/C(....
4 1ZB6 - GST C10 H20 O6 P2 S CC(=CCCC(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PIS; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 PIS 1 1
2 PPV 0.642857 0.84
3 3PO 0.5 0.84
4 PPK 0.409091 0.617647
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4EE7; Ligand: PIS; Similar sites found: 67
This union binding pocket(no: 1) in the query (biounit: 4ee7.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3GM5 CIT 0.002143 0.42153 None
2 3AMN CBI 0.003267 0.45774 1.13208
3 3AMN CBK 0.003267 0.45774 1.13208
4 1Y0G 8PP 0.02745 0.41359 2.09424
5 4D2S DYK 0.01527 0.4051 2.11268
6 5BYZ 4WE 0.01184 0.43724 2.30263
7 5F3I 5UJ 0.01567 0.4225 2.30263
8 4Y24 TD2 0.01226 0.40295 2.5974
9 2IGA XX2 0.00003475 0.54576 2.63158
10 2IGA XX3 0.00006249 0.53003 2.63158
11 5LRT ADP 0.0102 0.42362 2.63158
12 2Q0D ATP 0.04618 0.40102 2.63158
13 5GG9 8GT 0.01175 0.40023 2.63158
14 3MTX PGT 0.04697 0.40079 2.64901
15 1KW6 BPY 0.009938 0.40607 2.73973
16 2A4W BLM 0.01663 0.40227 2.89855
17 4BVA T3 0.01164 0.44468 2.96053
18 3S7O LBV 0.01244 0.42641 2.96053
19 4IRL MTT 0.007973 0.41318 2.96053
20 5J75 6GQ 0.03289 0.40294 3.0303
21 4MLO PAM 0.003745 0.43332 3.26087
22 5MZI FAD 0.01306 0.46618 3.28947
23 5MZI FYK 0.01338 0.46618 3.28947
24 1J39 UPG 0.007361 0.43957 3.28947
25 3X00 ZOF EDN ZOF 0.01181 0.46629 3.40136
26 3X00 ZOF ZOF EDN 0.01205 0.46629 3.40136
27 1NV8 MEQ 0.006289 0.43863 3.52113
28 3I4X DST 0.000456 0.46483 3.61842
29 5N87 N66 0.03195 0.40581 3.61842
30 5JNN 6LM 0.02679 0.41537 3.68421
31 3GZ8 APR 0.0174 0.40354 3.7037
32 1MEX RAC 0.001672 0.44708 3.75587
33 2Z93 END 0.00695 0.40991 3.75587
34 3FW4 CAQ 0.002683 0.45885 3.93258
35 5A3T MMK 0.02016 0.42254 3.94737
36 3JRS A8S 0.02447 0.40477 4.32692
37 1Q23 FUA 0.005666 0.42607 4.56621
38 4YLZ LAT NAG GAL 0.006127 0.40971 4.57516
39 5DQ8 FLF 0.01787 0.40239 4.58333
40 5FI4 5XV 0.01158 0.42853 4.95356
41 1MJJ HAL 0.01248 0.43298 5.02283
42 5T2Z 017 0.03586 0.40132 5.05051
43 4BVM PLM 0.003904 0.44609 5.26316
44 4TW7 37K 0.02085 0.40891 5.46875
45 1Y52 BTN 0.004415 0.47578 5.55556
46 3VQ2 LP4 LP5 MYR DAO 0.03016 0.41388 5.59211
47 5J8O 6GZ 0.01231 0.40911 5.64516
48 4X6F 3XU 0.004136 0.47302 5.71429
49 1NKI PPF 0.004743 0.41814 5.92593
50 3DBX PLM 0.0002521 0.48566 6.06061
51 1FDQ HXA 0.005923 0.44273 6.10687
52 2NNQ T4B 0.02673 0.41295 6.87023
53 1UMZ BGC BGC XYS BGC XYS GAL 0.01072 0.40384 7.19424
54 5OO5 UUA 0.001264 0.44403 7.25806
55 1KQW RTL 0.009887 0.41307 7.46269
56 4MNS 2AX 0.00402 0.45915 7.54717
57 5JSP DQY 0.00267 0.44402 7.9602
58 4QYN RTL 0.003266 0.45147 8.27068
59 5A65 TPP 0.01452 0.41069 8.29493
60 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 0.03701 0.40679 9.09091
61 1EWJ BLM 0.001775 0.46437 9.52381
62 1REQ DCA 0.009099 0.44111 9.53947
63 3AGC RCC 0.005721 0.42793 10.1449
64 5A89 ADP 0.0017 0.46851 11.5385
65 5A89 FMN 0.0017 0.46851 11.5385
66 2GJ5 VD3 0.01355 0.40681 12.3457
67 3LVW GSH 0.002239 0.47564 13.1579
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