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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 7 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 with APoc: 172
This union binding pocket(no: 1) in the query (biounit: 4fxq.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4N8I COA 1.30435
2 1JGT APC 1.52174
3 1JGT CMA 1.52174
4 1U1F 183 1.5625
5 5LY1 PPI 1.5748
6 5H1W LER 1.72414
7 3LF0 ATP 1.75439
8 1QRD FAD 1.8315
9 3KJD 78P 1.90217
10 1T9D FAD 1.95652
11 5Z21 NAI 1.95652
12 1R6U TYM 2.0595
13 6GEW SAH 2.19512
14 6GEW SFG 2.19512
15 5N0O SAM 2.26131
16 5XWV NDP 2.3913
17 4RHE FMN 2.39234
18 5CXX FER 2.54545
19 1EFY BZC 2.57143
20 1NZY BCA 2.60223
21 4GYW UDP 2.6087
22 5BNW 12V 2.6087
23 4N3A UDP 2.6087
24 2OQ2 A3P 2.68199
25 1P9P SAH 2.68199
26 3P0F BAU 2.6936
27 5UXH GFB 2.7248
28 3H4L ANP 2.7248
29 4CYI ATP 2.73973
30 4PAB THG 2.82609
31 1Z45 NAD 2.82609
32 5J47 6JJ 2.95699
33 4IVG ANP 3.04348
34 4IPE ANP 3.04348
35 1X7D ORN 3.14286
36 1X7D NAD 3.14286
37 2E5V FAD 3.26087
38 4N65 FMN 3.30189
39 1ODJ GMP 3.40426
40 1ORR NAD 3.45821
41 1REQ DCA 3.47826
42 4R6W SAH 3.48837
43 5EWK P34 3.5
44 4JWH SAH 3.51438
45 3VRY B43 3.52423
46 4YJK URA 3.57143
47 4GV4 MEJ 3.64146
48 1TOX NAD 3.69565
49 2EIX FAD 3.7037
50 1XK9 P34 3.72093
51 4O9S 2RY 3.72093
52 3LGS ADE 3.74532
53 3LGS SAH 3.74532
54 1K0E TRP 3.75276
55 5GT9 NAP 3.80228
56 3B82 NAD 3.86473
57 4ZCC NAI 3.86905
58 4ZCC FAD 3.86905
59 3IQE F42 3.88693
60 1Q19 APC 3.91304
61 2CYB TYR 4.02477
62 3JSX CC2 4.0293
63 3JSX FAD 4.0293
64 4WKC BIG 4.08163
65 4WKB TDI 4.09836
66 4CNE SAH 4.11985
67 1V2X SAM 4.12371
68 1MUU NAD 4.12844
69 4RF7 ARG 4.13043
70 5LYH 7B8 4.14508
71 4MSG 2C6 4.14747
72 2PWY SAH 4.26357
73 1V3S ATP 4.31034
74 3MB5 SAM 4.31373
75 3BL6 FMC 4.34783
76 1MV8 NAD 4.3578
77 2ORO 228 4.37018
78 4TXI FAD 4.56522
79 1VJ7 GPX 4.58015
80 4BUY F37 4.58333
81 3HGM ATP 4.7619
82 5MSO NAP 4.78261
83 4QED NAP 4.83871
84 1OG1 TAD 4.86726
85 6EK3 OUL 4.97738
86 3Q9O NAD 5
87 6CI9 NAP 5.01931
88 5HZX 2GE 5.11364
89 4Z9D NAD 5.14286
90 1BDB NAD 5.41516
91 4JDR FAD 5.43478
92 1QX4 FAD 5.47445
93 4NBI D3Y 5.4878
94 5LKC FUC GLA A2G 5.51948
95 3TAY MN0 5.52147
96 2Y6Q FAD 5.52764
97 1JG3 ADN 5.53191
98 4PJT 2YQ 5.67568
99 4J3L AJ5 5.71429
100 1NQ7 ARL 5.7377
101 4KBY C2E 5.7971
102 1NW4 IMH 5.7971
103 3B1Q NOS 5.82822
104 2BVN ENX 5.85242
105 5YSI NCA 5.92105
106 1Z34 2FD 5.95745
107 1SBR VIB 6
108 1ZOS MTM 6.08696
109 5ERG SAM 6.26632
110 1EFV FAD 6.27451
111 1EFV AMP 6.27451
112 4R81 FMN 6.31068
113 5Y77 FAD 6.34249
114 5T2U NAP 6.45161
115 4MCC 21X 6.50407
116 4P5E N6P 6.57895
117 3QPB URA 6.73759
118 1MJH ATP 6.79012
119 1DTL BEP 6.8323
120 1Q6D GLC GLC 6.95652
121 2FKA BEF 6.97674
122 4FFS BIG 7.11297
123 1GY8 NAD 7.30479
124 1PVC ILE SER GLU VAL 7.35294
125 1H5Q NAP 7.54717
126 3NCQ ATP 7.56302
127 4R2M ANP 7.59494
128 6EMU SAM 7.61421
129 3G6K FAD 7.79221
130 3G6K POP 7.79221
131 1DTP APU 7.89474
132 5ZJ5 NAI 8.02469
133 2EWM NAD 8.03213
134 2XIQ MLC 8.04348
135 3EUF BAU 8.23171
136 1O97 AMP 8.33333
137 1O97 FAD 8.33333
138 1O94 AMP 8.33333
139 1VL0 NAI 8.56164
140 3ESS 18N 8.69565
141 6D6L FY4 8.82353
142 5ZW3 SAH 8.88889
143 1CT9 AMP 9.13043
144 5LX6 78P 9.42408
145 2A5F NAD 9.71429
146 1MXI SAH 10
147 3PD2 A3S 10.2041
148 6MJF SAH 10.3627
149 3U40 ADN 10.7438
150 4CNK FAD 10.9974
151 4RR7 A3S 11.0294
152 4O0L NDP 11.2727
153 2FUE M1P 11.8321
154 4TXJ THM 12.1622
155 6F4W FMC 12.4464
156 4R3U 3KK 12.6582
157 4R3U 3HC 12.6582
158 4K2G 1OQ 12.9412
159 2J9C ATP 13.4454
160 6BHV DQV 14.7601
161 2F5Z FAD 15.625
162 1HBK MYR 15.7303
163 2J9D AMP 15.9664
164 2J9D ADP 15.9664
165 6H39 FGY 17.094
166 1EWJ BLM 17.4603
167 5NWD 9C8 18.3673
168 2WN6 NDP 21.087
169 4H03 NAD 24.1627
170 5H04 NAI 24.821
171 4YC0 5OF 37.2385
172 1OJZ NAD 44.3396
Pocket No.: 2; Query (leader) PDB : 4FXQ; Ligand: G9L; Similar sites found with APoc: 22
This union binding pocket(no: 2) in the query (biounit: 4fxq.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 5M90 JIF 2.17391
2 4I4Z 2NE 2.18182
3 3ICC NAP 2.35294
4 4UTG ANP 2.60116
5 4HXY NDP 2.96804
6 5WQP NAP 3.4188
7 1G51 AMP 3.91304
8 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 4.52381
9 3MWL 8OX 4.83092
10 3KDJ A8S 4.9505
11 4JWF SAH 5.06912
12 3JRS A8S 5.28846
13 1IYK MIM 5.35714
14 2ICK DMA 6.00858
15 2GC0 PAN 6.38298
16 5JO1 6LM 6.48649
17 3RNM FAD 6.89655
18 2FR1 NDP 6.99588
19 3EM0 CHD 8.69565
20 1GEE NAD 9.96169
21 5FFF 5XC 10.5058
22 5FFF NAP 10.5058
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