Receptor
PDB id Resolution Class Description Source Keywords
4PPU 2.3 Å EC: 5.4.99.5 CRYSTAL STRUCTURE OF ATCM1 WITH TYROSINE BOUND IN ALLOSTERIC ARABIDOPSIS THALIANA CHORISMATE MUTASE II MUTASE ISOMERASE
Ref.: STRUCTURAL EVOLUTION OF DIFFERENTIAL AMINO ACID EFF REGULATION IN PLANT CHORISMATE MUTASES. J.BIOL.CHEM. V. 289 28619 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TYR A:401;
Valid;
none;
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181.189 C9 H11 N O3 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4PPU 2.3 Å EC: 5.4.99.5 CRYSTAL STRUCTURE OF ATCM1 WITH TYROSINE BOUND IN ALLOSTERIC ARABIDOPSIS THALIANA CHORISMATE MUTASE II MUTASE ISOMERASE
Ref.: STRUCTURAL EVOLUTION OF DIFFERENTIAL AMINO ACID EFF REGULATION IN PLANT CHORISMATE MUTASES. J.BIOL.CHEM. V. 289 28619 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4PPU - TYR C9 H11 N O3 c1cc(ccc1C....
2 4PPV - PHE C9 H11 N O2 c1ccc(cc1)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4PPU - TYR C9 H11 N O3 c1cc(ccc1C....
2 4PPV - PHE C9 H11 N O2 c1ccc(cc1)....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1CSM - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 5CSM - TRP C11 H12 N2 O2 c1ccc2c(c1....
3 4PPU - TYR C9 H11 N O3 c1cc(ccc1C....
4 4PPV - PHE C9 H11 N O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TYR; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 DTY 1 1
2 TYR 1 1
3 TYC 0.694444 0.78125
4 PFF 0.657895 0.741935
5 PHI 0.615385 0.741935
6 4BF 0.615385 0.741935
7 TFQ 0.595238 0.666667
8 0A1 0.585366 0.9
9 4AF 0.585366 0.827586
10 4CF 0.571429 0.733333
11 DPN 0.564103 0.814815
12 PHE 0.564103 0.814815
13 34H 0.564103 0.666667
14 PBF 0.531915 0.8
15 PTR 0.521739 0.675
16 AEG 0.513514 0.689655
17 DAH 0.5 0.84375
18 3NF 0.478261 0.764706
19 TYE 0.475 0.8
20 IYR 0.468085 0.818182
21 4HP 0.447368 0.642857
22 2LT 0.444444 0.794118
23 485 0.442623 0.613636
24 E42 0.433962 0.9
25 33S 0.416667 0.741935
26 HPP 0.414634 0.655172
27 NAL 0.411765 0.766667
28 AZY 0.4 0.658537
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PPU; Ligand: TYR; Similar sites found: 89
This union binding pocket(no: 1) in the query (biounit: 4ppu.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.02157 0.41454 None
2 3W54 RNB 0.007292 0.40072 1.79856
3 3ZPG 5GP 0.0002865 0.48865 2.15827
4 1PEA ACM 0.004179 0.42536 2.15827
5 2PT9 2MH 0.01904 0.40875 2.15827
6 3WJP ANP 0.009717 0.40171 2.15827
7 1VPM COA 0.01047 0.40717 2.36686
8 3AHC TPP 0.0005671 0.47086 2.51799
9 2AQJ FAD 0.0261 0.42118 2.51799
10 2AQJ TRP 0.02531 0.42118 2.51799
11 1B8U OAA 0.01257 0.41451 2.51799
12 1DJ9 KAM 0.009182 0.41115 2.51799
13 1Q7E MET 0.01525 0.40454 2.51799
14 4AAW R84 0.04441 0.40339 2.51799
15 1F3F D4T 0.04885 0.40623 2.58065
16 9LDT NAD 0.005673 0.42852 2.8777
17 9LDB NAD 0.006626 0.42556 2.8777
18 1QRD FAD 0.004504 0.42274 2.8777
19 1VDC FAD 0.03192 0.41014 2.8777
20 4P3H 25G 0.006597 0.43936 3.10881
21 1MDZ DCS 0.009546 0.42097 3.23741
22 1MDZ PLP 0.009686 0.41952 3.23741
23 1CSI CMX 0.02926 0.40525 3.23741
24 1CSI OAA 0.02926 0.40525 3.23741
25 1I0Z OXM 0.01783 0.40315 3.23741
26 1NZY BCA 0.01316 0.40866 3.34572
27 3NCQ ATP 0.00787 0.40913 3.36134
28 3KMZ EQO 0.004818 0.42466 3.38346
29 2PY4 DUP 0.007945 0.43146 3.44828
30 1BUC FAD 0.01024 0.42187 3.59712
31 2CJH AKG 0.006 0.40635 3.59712
32 1SOW NAD 0.02632 0.40028 3.59712
33 4E1N TQX 0.0007688 0.45342 3.61446
34 4E1M TQ2 0.000751 0.41203 3.61446
35 1NN5 2DT 0.01296 0.41152 3.72093
36 1NN5 ANP 0.01296 0.41152 3.72093
37 4KXV TDP DX5 0.02019 0.41165 3.95683
38 2H8Z FMN 0.01951 0.40248 3.95683
39 2H8Z 8CM 0.01951 0.40248 3.95683
40 1XX4 BAM 0.01228 0.41091 4.31655
41 2YVO AMP 0.008265 0.40992 4.3956
42 1SS4 GSH 0.009178 0.44214 4.57516
43 1SS4 CIT 0.02848 0.43212 4.57516
44 3HIW C2X 0.02277 0.40758 4.6332
45 1DLJ UGA 0.01807 0.4232 4.67626
46 1DLJ NAI 0.0208 0.42035 4.67626
47 1FL2 FAD 0.02313 0.41083 4.67626
48 2F5T MAL 0.007533 0.4063 4.72103
49 1JA9 NDP 0.04569 0.41407 4.74453
50 2NS1 ADP 0.0159 0.41169 4.85437
51 1NOX FMN 0.00967 0.40362 4.87805
52 1UXG FUM 0.007319 0.43157 5.03597
53 1UXG NAD 0.007319 0.43157 5.03597
54 4C12 ADP 0.02524 0.41785 5.03597
55 1O51 ADP 0.0135 0.40543 5.26316
56 2DDH FAD 0.004078 0.43732 5.39568
57 3UH0 TSB 0.002496 0.43362 5.39568
58 1H0C AOA 0.008689 0.40428 5.39568
59 4C0X FMN 0.009875 0.4127 5.41872
60 2V5E SCR 0.001487 0.46449 5.5
61 1Z44 NPO 0.01348 0.42534 5.7554
62 1DSS NAD 0.003325 0.43156 6.11511
63 3U7Y FLC 0.006808 0.44654 6.19048
64 3ZY6 GFB 0.0008983 0.44865 6.47482
65 2AMV BIN 0.006411 0.44418 6.47482
66 4M5P MLA 0.007956 0.42812 6.47482
67 3E81 SLB 0.002502 0.40115 6.70732
68 1EZV SMA 0.01887 0.40052 6.83453
69 2V6O FAD 0.01622 0.43818 7.19424
70 3MPI GRA 0.01036 0.43676 7.19424
71 1TU3 GNP 0.01624 0.40197 7.59494
72 1WGC SIA GAL BGC 0.008718 0.42613 7.60234
73 1UKW FAD 0.01834 0.41256 7.91367
74 1GRO ICT 0.03735 0.40618 8.27338
75 3HQJ COA 0.007848 0.40556 8.46154
76 4HE2 AMP 0.02239 0.40226 8.63309
77 4NE2 ADP 0.01946 0.40723 8.99281
78 4NE2 SH2 0.02172 0.40723 8.99281
79 1TUV VK3 0.009469 0.41631 9.64912
80 1QS0 TDP 0.009332 0.40427 10.0719
81 2Q8H TF4 0.002233 0.44623 10.4317
82 1YOA FMN 0.008977 0.43465 10.6918
83 1TDF NAP 0.02938 0.42453 10.7914
84 3QDY CBS 0.001773 0.4345 11.1888
85 2ZWS PLM 0.03537 0.40313 11.8705
86 1ITZ TPP 0.005963 0.41757 12.2302
87 1BTN I3P 0.01475 0.42027 14.1509
88 1WWZ ACO 0.02074 0.41676 14.4654
89 3LZW FAD 0.02175 0.41018 15.8273
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