Receptor
PDB id Resolution Class Description Source Keywords
3QSB 1.9 Å EC: 2.7.7.7 STRUCTURE OF E. COLI POLIIIBETA WITH (Z)-5-(1-((4'-FLUOROBIP YL)METHOXYIMINO)BUTYL)-2,2-DIMETHYL-4,6-DIOXOCYCLOHEXANECAR ESCHERICHIA COLI DNA REPLICATION SLIDING CLAMP DNAN TRANSFERASE-TRANSFERASINHIBITOR COMPLEX
Ref.: BINDING INHIBITORS OF THE BACTERIAL SLIDING CLAMP B J.MED.CHEM. V. 54 4831 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
743 A:367;
B:367;
Valid;
Valid;
none;
none;
ic50 = 40 uM
434.503 C26 H27 F N2 O3 CCC/C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QSB 1.9 Å EC: 2.7.7.7 STRUCTURE OF E. COLI POLIIIBETA WITH (Z)-5-(1-((4'-FLUOROBIP YL)METHOXYIMINO)BUTYL)-2,2-DIMETHYL-4,6-DIOXOCYCLOHEXANECAR ESCHERICHIA COLI DNA REPLICATION SLIDING CLAMP DNAN TRANSFERASE-TRANSFERASINHIBITOR COMPLEX
Ref.: BINDING INHIBITORS OF THE BACTERIAL SLIDING CLAMP B J.MED.CHEM. V. 54 4831 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 3QSB ic50 = 40 uM 743 C26 H27 F N2 O3 CCC/C(=N/O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 3QSB ic50 = 40 uM 743 C26 H27 F N2 O3 CCC/C(=N/O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 3QSB ic50 = 40 uM 743 C26 H27 F N2 O3 CCC/C(=N/O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 743; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 743 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3QSB; Ligand: 743; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3qsb.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3QSB; Ligand: 743; Similar sites found: 106
This union binding pocket(no: 2) in the query (biounit: 3qsb.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3D91 REM 0.03107 0.45066 1.46628
2 4DQ2 BTX 0.01602 0.4155 1.52439
3 3QXV MTX 0.0149 0.40162 1.5873
4 4WOE ADP 0.0008071 0.46858 1.63934
5 2IMP NAI 0.01075 0.43245 1.63934
6 5T96 79J 0.005555 0.42421 1.75439
7 1RYD GLC 0.002208 0.45083 1.91257
8 1O9J NAD 0.02289 0.40886 1.91257
9 3FGC FMN 0.01334 0.4076 2.10843
10 3HAZ NAD 0.004206 0.44616 2.18579
11 1OFL NGK GCD 0.006642 0.41819 2.18579
12 1WOR RED 0.01625 0.41257 2.1978
13 3IU9 T07 0.0464 0.40032 2.43056
14 1ZQ9 SAM 0.006009 0.42257 2.45614
15 4RYV ZEA 0.0003517 0.46907 2.58065
16 4LH0 GLV 0.01304 0.42811 2.73224
17 1TED MYR 0.01201 0.40802 2.73224
18 1KZN CBN 0.01377 0.40513 2.92683
19 5KF6 NAD 0.00772 0.43532 3.00546
20 2QE0 NAP 0.01557 0.42803 3.00546
21 4EIL NDP 0.02952 0.40079 3.00546
22 4MOB ADP 0.001611 0.41457 3.01205
23 4TW7 37K 0.006332 0.43161 3.125
24 4B2Z P5S 0.003921 0.45616 3.27869
25 2VHW NAI 0.04318 0.40102 3.27869
26 1X87 NAD 0.0237 0.40013 3.27869
27 4WNK 453 0.03219 0.40011 3.27869
28 2BSA FAD 0.03698 0.41536 3.30033
29 2BSA NAP 0.03811 0.41536 3.30033
30 5DQ8 FLF 0.004391 0.44522 3.33333
31 3IWJ NAD 0.001994 0.44358 3.37972
32 2G30 ALA ALA PHE 0.001748 0.40428 3.48837
33 4WCX MET 0.00623 0.41807 3.55191
34 3O9L LPN 0.02602 0.4154 3.61446
35 5L2J 6UL 0.003209 0.48056 3.66667
36 5L2J 70E 0.003398 0.48056 3.66667
37 1LSH PLD 0.01948 0.4112 3.76176
38 1F3L SAH 0.02191 0.4003 4.04984
39 3VET TOY 0.03606 0.42191 4.09836
40 3VET ADP 0.02886 0.42191 4.09836
41 4OE4 NAD 0.0141 0.40464 4.09836
42 5XDT ZI7 0.006815 0.43148 4.22078
43 3R96 ACO 0.01776 0.42116 4.25532
44 3R96 AMP 0.01776 0.42116 4.25532
45 3RF4 FUN 0.005287 0.42391 4.31034
46 4XMF HSM 0.0003678 0.47813 4.34783
47 4I8P NAD 0.001896 0.46764 4.64481
48 4A0M NAD 0.003045 0.45459 4.64481
49 2BJK NAD 0.00437 0.45033 4.64481
50 2RCU BUJ 0.02189 0.4291 4.64481
51 3MF2 AMP 0.007438 0.42342 4.91329
52 2WOX NDP 0.005421 0.44554 4.91803
53 2WME NAP 0.002123 0.44438 4.91803
54 3SXF BK5 0.02079 0.41445 4.91803
55 1ZGD NAP 0.02897 0.40244 4.91803
56 3ZJX BOG 0.01703 0.40136 5.19031
57 5KJW 53C 0.002012 0.44853 5.19126
58 1T90 NAD 0.01248 0.42349 5.19126
59 2J3M ATP 0.01328 0.41103 5.19126
60 4DSU BZI 0.001395 0.40908 5.29101
61 2O07 SPD 0.02961 0.40315 5.59211
62 2O07 MTA 0.02652 0.40315 5.59211
63 1HXD BTN 0.009022 0.41587 5.919
64 1NUS APC 0.03533 0.40929 5.95238
65 1NUS NMN 0.0408 0.40929 5.95238
66 2BJU IH4 0.007954 0.42952 6.01093
67 5HCY 60D 0.01892 0.42449 6.0423
68 4IEN GDP 0.009024 0.41008 6.13497
69 5E1M PRO PRO LYS ARG ILE ALA 0.04125 0.40008 6.22407
70 5E1M SAH 0.04125 0.40008 6.22407
71 3GRU AMP 0.02318 0.40061 6.77966
72 3E9I XAH 0.01842 0.41243 6.8306
73 3KV8 FAH 0.003578 0.47516 7.19424
74 3FW4 CAQ 0.02159 0.4036 7.30337
75 4YLL 4E3 0.01652 0.40636 7.47922
76 3E2M E2M 0.02369 0.40433 7.56757
77 5MW4 5JU 0.01692 0.42613 7.78443
78 1KGI T4A 0.01127 0.41614 7.87402
79 4GID 0GH 0.01494 0.4577 7.9235
80 2XG5 EC2 0.007702 0.41732 8.09249
81 2XG5 EC5 0.007702 0.41732 8.09249
82 2OBD PCW 0.02043 0.41138 8.19672
83 2RDE C2E 0.006894 0.4112 8.36653
84 3VKX T3 0.00655 0.40554 8.42912
85 3NZ1 3NY 0.01455 0.40638 8.46994
86 4ZTD ALA GLY ALA GLY ALA 0.0003125 0.49051 8.69565
87 2XIQ MLC 0.02466 0.406 8.74317
88 2YKL NLD 0.003808 0.42334 8.7963
89 2GQS C2R 0.01002 0.4058 8.86076
90 3G08 FEE 0.009149 0.44949 9.09091
91 2J9C ATP 0.007625 0.42759 9.2437
92 5UIU 8CG 0.01459 0.41756 9.28793
93 5ML3 DL3 0.01259 0.42891 9.39597
94 3EFS BTN 0.007945 0.4167 9.87124
95 3KYF 5GP 5GP 0.006507 0.40994 11.6883
96 4ELG 52I 0.02073 0.40856 12.0482
97 4ELG 52J 0.02171 0.4005 12.0482
98 4XIZ LPP 0.0251 0.40913 12.3529
99 3TTZ 07N 0.008489 0.40694 13.6364
100 4USI ATP 0.01853 0.4023 13.6364
101 3EM0 CHD 0.01954 0.42876 13.7681
102 5J75 6GQ 0.01291 0.40263 18.1818
103 5HWV MBN 0.003169 0.41131 20
104 3L9R L9R 0.01988 0.41862 20.4082
105 3L9R L9Q 0.02679 0.40877 20.4082
106 4H2V AMP 0.005304 0.4289 25.4545
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