Receptor
PDB id Resolution Class Description Source Keywords
1TT8 1 Å EC: 4.1.3.40 CHORISMATE LYASE WITH PRODUCT, 1.0 A RESOLUTION ESCHERICHIA COLI NEW FOLD UBIQUINONE PATHWAY 123654 ANTIPARALLEL SHEET LYASE
Ref.: STRUCTURAL ANALYSIS OF LIGAND BINDING AND CATALYSIS IN CHORISMATE LYASE. ARCH.BIOCHEM.BIOPHYS. V. 445 72 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PHB A:400;
Valid;
none;
submit data
138.121 C7 H6 O3 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TT8 1 Å EC: 4.1.3.40 CHORISMATE LYASE WITH PRODUCT, 1.0 A RESOLUTION ESCHERICHIA COLI NEW FOLD UBIQUINONE PATHWAY 123654 ANTIPARALLEL SHEET LYASE
Ref.: STRUCTURAL ANALYSIS OF LIGAND BINDING AND CATALYSIS IN CHORISMATE LYASE. ARCH.BIOCHEM.BIOPHYS. V. 445 72 2006
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1FW9 - PHB C7 H6 O3 c1cc(ccc1C....
2 1TT8 - PHB C7 H6 O3 c1cc(ccc1C....
3 1JD3 - PHB C7 H6 O3 c1cc(ccc1C....
4 2AHC - VNL C8 H7 O4 COc1cc(ccc....
5 1XLR - VNL C8 H7 O4 COc1cc(ccc....
6 1G1B - PHB C7 H6 O3 c1cc(ccc1C....
7 1G81 - PHB C7 H6 O3 c1cc(ccc1C....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1FW9 - PHB C7 H6 O3 c1cc(ccc1C....
2 1TT8 - PHB C7 H6 O3 c1cc(ccc1C....
3 1JD3 - PHB C7 H6 O3 c1cc(ccc1C....
4 2AHC - VNL C8 H7 O4 COc1cc(ccc....
5 1XLR - VNL C8 H7 O4 COc1cc(ccc....
6 1G1B - PHB C7 H6 O3 c1cc(ccc1C....
7 1G81 - PHB C7 H6 O3 c1cc(ccc1C....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1FW9 - PHB C7 H6 O3 c1cc(ccc1C....
2 1TT8 - PHB C7 H6 O3 c1cc(ccc1C....
3 1JD3 - PHB C7 H6 O3 c1cc(ccc1C....
4 2AHC - VNL C8 H7 O4 COc1cc(ccc....
5 1XLR - VNL C8 H7 O4 COc1cc(ccc....
6 1G1B - PHB C7 H6 O3 c1cc(ccc1C....
7 1G81 - PHB C7 H6 O3 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PHB; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 PHB 1 1
2 AC6 0.592593 0.764706
3 DBE 0.555556 0.833333
4 MBO 0.482759 0.611111
5 ANN 0.451613 0.789474
6 HGB 0.451613 0.619048
7 HC4 0.441176 0.941176
8 BEZ 0.428571 0.625
9 HQE 0.409091 0.8125
10 4HP 0.40625 0.842105
11 EN1 0.4 0.761905
12 34D 0.4 0.842105
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TT8; Ligand: PHB; Similar sites found: 92
This union binding pocket(no: 1) in the query (biounit: 1tt8.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5F6U 5VK 0.0002379 0.51372 None
2 4WVW SLT 0.0006804 0.49187 None
3 5E89 TD2 0.00391 0.42904 None
4 5U9J GER 0.00885 0.4288 None
5 1Y7P RIP 0.0004662 0.42702 None
6 4MNS 2AX 0.003607 0.42702 None
7 3EM0 CHD 0.006441 0.41709 None
8 3MTX PGT 0.002711 0.416 None
9 5N2D 8J8 0.00783 0.40806 None
10 5N2F 8HW 0.005831 0.40412 None
11 5DKK FMN 0.01001 0.40331 None
12 5FU3 BGC BGC BGC 0.03769 0.40103 None
13 2WA4 069 0.01184 0.41406 1.82927
14 3E2M E2M 0.01921 0.40038 1.82927
15 4JH6 FCN 0.01073 0.42452 2.17391
16 5DG2 GAL GLC 0.00005868 0.55352 2.22222
17 4U0W 16G 0.002684 0.43258 2.43902
18 2Y2B AH0 0.03255 0.4029 2.43902
19 3TAY MN0 0.0009328 0.43041 2.45399
20 2ZHL NAG GAL GAL NAG 0.014 0.41049 2.7027
21 4ZXA H8N 0.01329 0.41977 3.04878
22 1QY1 PRZ 0.003225 0.41817 3.04878
23 5VAD PRO 0.008797 0.4164 3.04878
24 4HIA FMN 0.007191 0.4024 3.04878
25 2YMZ LAT 0.00007425 0.53924 3.07692
26 4RYV ZEA 0.0004953 0.48658 3.22581
27 3S7O LBV 0.003807 0.41002 3.49854
28 4XMF HSM 0.002629 0.45279 3.65854
29 2WMC MGP 0.03293 0.41015 3.65854
30 1GQG DCD 0.001019 0.41181 3.71429
31 4WUJ FMN 0.002814 0.42782 4.08163
32 5LUN OGA 0.02299 0.41173 4.26829
33 1W6P NDG GAL 0.003392 0.45573 4.47761
34 5HA0 LTD 0.004186 0.40132 4.48718
35 5FUI APY 0.0003485 0.48814 4.54545
36 5IQT AKG 0.004079 0.41716 4.87805
37 2WKQ FMN 0.006129 0.4128 4.87805
38 2BYC FMN 0.0152 0.40509 5.10949
39 1V7R CIT 0.0124 0.43939 5.4878
40 5D9G GLU ASN LEU TYR PHE GLN 0.01234 0.42142 5.4878
41 5H2U 1N1 0.01042 0.40581 5.4878
42 3QP6 HL6 0.01767 0.40198 5.4878
43 2PR5 FMN 0.001762 0.43686 6.06061
44 1NSA BEN 0.004446 0.44562 6.09756
45 5HZX 2GE 0.003327 0.44551 6.09756
46 4X7Q 3YR 0.01264 0.40199 6.09756
47 5SVV FMN 0.003 0.42297 6.56934
48 5TFZ 7BC 0.008331 0.43014 6.66667
49 5H9Q TD2 0.000204 0.52854 6.70732
50 2WQN ADP 0.01545 0.40842 6.70732
51 3PFG TLO 0.01137 0.40035 6.70732
52 5FQK 6NT 0.003674 0.45528 7.31707
53 5CJF 520 0.006267 0.42749 7.31707
54 4YVN EBS 0.01388 0.42471 7.31707
55 1DZK PRZ 0.003968 0.42875 7.64331
56 4RDL FUC GAL NDG FUC 0.004387 0.45197 7.92683
57 4NV7 COA 0.00144 0.41417 7.92683
58 3KFF XBT 0.01613 0.41985 8.02469
59 5JAX 6J7 0.007771 0.41519 8.14815
60 5AIP 4HP 0.01805 0.4122 8.21918
61 4WOE ADP 0.001232 0.48116 8.53659
62 5MRH Q9Z 0.01126 0.42345 8.53659
63 1GUI BGC BGC BGC BGC BGC BGC 0.01354 0.42384 9.03226
64 1LSH PLD 0.001989 0.41866 9.14634
65 4GYI ADP 0.01804 0.40513 9.14634
66 2XMY CDK 0.02239 0.40208 9.14634
67 4Z3E GAL NGA GLA BGC GAL 0.01323 0.42377 9.7561
68 5NBW 8SK 0.0198 0.40314 9.7561
69 5B19 TLA 0.01748 0.41367 10.3659
70 2X4Z X4Z 0.002608 0.41926 10.9756
71 1I7A PHE 0.00855 0.41969 11.7117
72 2GJ5 VD3 0.008131 0.40241 11.7284
73 2IU8 PLM 0.001845 0.42852 12.1951
74 3SHR CMP 0.02713 0.40002 12.1951
75 4RT1 C2E 0.01363 0.40383 12.5
76 3NZ1 3NY 0.0009141 0.49465 12.8049
77 4X5S AZM 0.002324 0.46214 12.8049
78 3G08 FEE 0.01757 0.40135 13.1313
79 2QZ3 XYP XYP XYP 0.001105 0.40784 13.4146
80 4YSW URC 0.03525 0.40275 13.4146
81 1G27 BB1 0.01217 0.40275 13.4146
82 5KEW 6SB 0.001515 0.4757 13.8298
83 2XG5 EC2 0.003724 0.45335 14.6341
84 2XG5 EC5 0.003724 0.45335 14.6341
85 4ZU4 4TG 0.0007521 0.46222 14.8649
86 1WD4 AHR 0.006308 0.43631 15.2439
87 2CJU PHX 0.0195 0.42033 15.7025
88 5XLY C2E 0.004735 0.42139 15.8537
89 4CJN QNZ 0.005926 0.44906 18.2927
90 5T7I LAT NAG GAL 0.002799 0.46239 20
91 4QAC KK3 0.004087 0.40173 20.122
92 5DJU FMN 0.007235 0.40632 40.9836
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