Receptor
PDB id Resolution Class Description Source Keywords
4FXQ 1.96 Å EC: 2.4.2.- FULL-LENGTH CERTHRAX TOXIN FROM BACILLUS CEREUS IN COMPLEX W INHIBITOR P6 BACILLUS CEREUS MIXED ALPHA/BETA MONO-ADP-RIBOSYLTRANSFERASE BACTERIAL TOXTOXIN TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: CERTHRAX TOXIN, AN ANTHRAX-RELATED ADP-RIBOSYLTRANS FROM BACILLUS CEREUS. J.BIOL.CHEM. V. 287 41089 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:502;
A:503;
B:502;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
G9L A:501;
B:501;
Valid;
Valid;
none;
none;
Kd = 1.7 uM
357.422 C20 H24 F N3 O2 c1cc2...
NA A:504;
B:503;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4FXQ 1.96 Å EC: 2.4.2.- FULL-LENGTH CERTHRAX TOXIN FROM BACILLUS CEREUS IN COMPLEX W INHIBITOR P6 BACILLUS CEREUS MIXED ALPHA/BETA MONO-ADP-RIBOSYLTRANSFERASE BACTERIAL TOXTOXIN TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: CERTHRAX TOXIN, AN ANTHRAX-RELATED ADP-RIBOSYLTRANS FROM BACILLUS CEREUS. J.BIOL.CHEM. V. 287 41089 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4FXQ Kd = 1.7 uM G9L C20 H24 F N3 O2 c1cc2c(cc1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4FXQ Kd = 1.7 uM G9L C20 H24 F N3 O2 c1cc2c(cc1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4FXQ Kd = 1.7 uM G9L C20 H24 F N3 O2 c1cc2c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: G9L; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 G9L 1 1
2 5TQ 0.552941 0.868852
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4FXQ; Ligand: G9L; Similar sites found: 59
This union binding pocket(no: 1) in the query (biounit: 4fxq.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4N8I COA 0.03875 0.40327 1.30435
2 3LF0 ATP 0.0186 0.41327 1.75439
3 1R6U TYM 0.02406 0.41057 2.0595
4 1NZY BCA 0.03594 0.40539 2.60223
5 4GYW UDP 0.02678 0.41749 2.6087
6 5BNW 12V 0.03962 0.40891 2.6087
7 1P9P SAH 0.02322 0.40927 2.68199
8 3H4L ANP 0.03059 0.40077 2.7248
9 4CYI ATP 0.03082 0.40034 2.73973
10 4PAB THG 0.01985 0.40613 2.82609
11 4IVG ANP 0.02055 0.41318 3.04348
12 2E5V FAD 0.02954 0.42668 3.26087
13 4N65 FMN 0.02058 0.42008 3.30189
14 1REQ DCA 0.01952 0.4333 3.47826
15 5EWK P34 0.0000004025 0.62227 3.5
16 4GV4 MEJ 0.001177 0.4688 3.64146
17 3B82 NAD 0.00008992 0.5387 3.86473
18 2CYB TYR 0.01261 0.4027 4.02477
19 3JSX FAD 0.02448 0.41012 4.0293
20 3JSX CC2 0.0391 0.41012 4.0293
21 1V2X SAM 0.01166 0.41995 4.12371
22 2PWY SAH 0.01129 0.42738 4.26357
23 3BL6 FMC 0.01923 0.40957 4.34783
24 1VJ7 GPX 0.001388 0.44516 4.58015
25 3HGM ATP 0.00636 0.4359 4.7619
26 4QED NAP 0.04485 0.40133 4.83871
27 1OG1 TAD 0.00000001054 0.73956 4.86726
28 4Z9D NAD 0.000004507 0.4516 5.14286
29 1QX4 FAD 0.02841 0.41802 5.47445
30 4NBI D3Y 0.01999 0.41279 5.4878
31 5LKC FUC GLA A2G 0.003575 0.42679 5.51948
32 4J3L AJ5 0.0003846 0.40715 5.71429
33 1SBR VIB 0.003025 0.42091 6
34 4R81 FMN 0.01905 0.41058 6.31068
35 4MCC 21X 0.03243 0.40557 6.50407
36 4P5E N6P 0.0224 0.40244 6.57895
37 1MJH ATP 0.007762 0.43175 6.79012
38 1Q6D GLC GLC 0.04636 0.408 6.95652
39 2FKA BEF 0.01117 0.40626 6.97674
40 3G6K FAD 0.04655 0.4033 7.79221
41 3G6K POP 0.04669 0.40206 7.79221
42 2XIQ MLC 0.01716 0.4231 8.04348
43 1O97 AMP 0.01087 0.45895 8.33333
44 3ESS 18N 0.0002387 0.48522 8.69565
45 1CT9 AMP 0.01487 0.40288 9.13043
46 5LX6 78P 0.0007332 0.46427 9.42408
47 2A5F NAD 0.00006812 0.5273 9.71429
48 4CNK FAD 0.04262 0.4132 10.9974
49 4TXJ THM 0.03599 0.42132 12.1622
50 5MX4 HPA 0.009455 0.40888 12.4464
51 2J9C ATP 0.02144 0.4151 13.4454
52 2J9D AMP 0.01188 0.4173 15.9664
53 2J9D ADP 0.01986 0.41078 15.9664
54 1EWJ BLM 0.04185 0.40211 17.4603
55 2WN6 NDP 0.000003465 0.59636 21.087
56 4H03 NAD 0.000001763 0.49367 24.1627
57 5H04 NAI 0.000001388 0.4991 24.821
58 4YC0 5OF 0.00000169 0.44918 37.2385
59 1OJZ NAD 0.000003276 0.60125 44.3396
Pocket No.: 2; Query (leader) PDB : 4FXQ; Ligand: G9L; Similar sites found: 8
This union binding pocket(no: 2) in the query (biounit: 4fxq.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4HXY NDP 0.03848 0.40667 2.96804
2 3IQE F42 0.008099 0.44387 3.88693
3 1G51 AMP 0.0052 0.4084 3.91304
4 1MV8 NAD 0.02163 0.41698 4.3578
5 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 0.004614 0.4235 4.52381
6 3JRS A8S 0.03076 0.40107 5.28846
7 2ICK DMA 0.01883 0.40047 6.00858
8 5JO1 6LM 0.02983 0.40003 6.48649
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