Receptor
PDB id Resolution Class Description Source Keywords
4FK7 1.78 Å EC: 2.4.2.- CRYSTAL STRUCTURE OF CERTHRAX CATALYTIC DOMAIN BACILLUS CEREUS MONO-ADP-RIBOSYLTRANSFERASE TRANSFERASE TRANSFERASE-TRANSFINHIBITOR COMPLEXSTRUCTURAL GENOMICS CONSORTIUM SGC TRANTRANSFERASE 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:1002;
Invalid;
none;
submit data
35.453 Cl [Cl-]
P34 A:1001;
Valid;
none;
Kd = 5.8 uM
295.336 C17 H17 N3 O2 CN(C)...
UNX A:1003;
A:1004;
A:1005;
A:1006;
A:1007;
A:1008;
A:1009;
A:1010;
A:1011;
A:1012;
A:1013;
A:1014;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data n/a n/a X n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4FK7 1.78 Å EC: 2.4.2.- CRYSTAL STRUCTURE OF CERTHRAX CATALYTIC DOMAIN BACILLUS CEREUS MONO-ADP-RIBOSYLTRANSFERASE TRANSFERASE TRANSFERASE-TRANSFINHIBITOR COMPLEXSTRUCTURAL GENOMICS CONSORTIUM SGC TRANTRANSFERASE 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 4FK7 Kd = 5.8 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
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 4FK7 Kd = 5.8 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
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 4FK7 Kd = 5.8 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: P34; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 P34 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4FK7; Ligand: P34; Similar sites found: 142
This union binding pocket(no: 1) in the query (biounit: 4fk7.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4Q3F TLA 0.01413 0.40216 None
2 5AHW CMP 0.01386 0.40119 None
3 2G30 ALA ALA PHE 0.003704 0.4069 1.31004
4 1YWQ FMN 0.02529 0.40733 1.5
5 1U1F 183 0.006163 0.4595 1.74672
6 3LF0 ATP 0.002769 0.45178 1.75439
7 5ETJ IM5 0.02643 0.42763 2.18341
8 3MJE NDP 0.01968 0.42164 2.18341
9 3QPB URA 0.005085 0.41879 2.18341
10 5NTD BES 0.01333 0.41692 2.18341
11 2WE5 ADP 0.016 0.40344 2.18341
12 1P9P SAH 0.00501 0.44513 2.62009
13 3KVY URA 0.001787 0.44371 2.62009
14 4CNK FAD 0.02087 0.43195 2.62009
15 1VJ7 GPX 0.00234 0.42265 2.62009
16 2HK9 NAP 0.03375 0.41661 2.62009
17 3NTD FAD 0.03483 0.41337 2.62009
18 1AFS NAP 0.04737 0.40328 2.62009
19 3HGM ATP 0.004207 0.43979 2.72109
20 3CBC DBS 0.008006 0.41777 3.0303
21 1CT9 AMP 0.003196 0.44802 3.05677
22 1YP4 ADP 0.00743 0.43846 3.05677
23 2A92 NAI 0.03262 0.41888 3.05677
24 2CWH PYC 0.02706 0.41486 3.05677
25 2CWH NDP 0.02269 0.41486 3.05677
26 4I53 1C1 0.03287 0.40165 3.05677
27 2OQ2 A3P 0.01719 0.40094 3.05677
28 3FW4 CAQ 0.02849 0.42021 3.37079
29 3ANP DAO 0.04298 0.40645 3.43137
30 3ANP DCC 0.04892 0.40608 3.43137
31 5XDT MB3 0.00554 0.4529 3.49345
32 1IYE PGU 0.01479 0.43289 3.49345
33 3QVP FAD 0.02271 0.42901 3.49345
34 3VSE SAH 0.00603 0.42556 3.49345
35 3ICS FAD 0.04101 0.41446 3.49345
36 1YS4 NAP 0.02867 0.4067 3.49345
37 4USR FAD 0.0485 0.40269 3.49345
38 4F0E 0RU 0.001368 0.45673 3.5
39 1LSS NAD 0.01923 0.41095 3.57143
40 4R81 FMN 0.01014 0.43602 3.8835
41 4USI ATP 0.009821 0.43193 3.8961
42 4YJK URA 0.0005662 0.45237 3.93013
43 2AQJ FAD 0.01962 0.44466 3.93013
44 2AQJ TRP 0.01916 0.44466 3.93013
45 2PWY SAH 0.005486 0.44297 3.93013
46 4BMX ADE 0.006348 0.4425 3.93013
47 4L2I FAD 0.01212 0.43843 3.93013
48 5IE3 AMP 0.01391 0.43236 3.93013
49 5IE3 OXD 0.01391 0.43236 3.93013
50 1Q19 APC 0.008083 0.4311 3.93013
51 4UUG PXG 0.0115 0.41823 3.93013
52 2GVC FAD 0.02806 0.41627 3.93013
53 1VB3 KPA 0.0149 0.41163 3.93013
54 1BUC FAD 0.04989 0.40818 3.93013
55 1V2X SAM 0.006186 0.43169 4.12371
56 3G6K POP 0.0128 0.43469 4.36681
57 3G6K FAD 0.01404 0.43469 4.36681
58 4EUE NAI 0.01614 0.41671 4.36681
59 1M15 ADP 0.03541 0.4162 4.36681
60 1M15 ARG 0.03541 0.4162 4.36681
61 5UAO FAD 0.03359 0.41377 4.36681
62 3LGS ADE 0.00169 0.40698 4.36681
63 5LKC FUC GLA A2G 0.00814 0.40098 4.36681
64 2XIQ MLC 0.001199 0.47381 4.80349
65 5MSO NAP 0.005239 0.4563 4.80349
66 4ZH7 FUC GAL NAG GAL FUC 0.002137 0.44053 4.80349
67 4JWH SAH 0.008591 0.43205 4.80349
68 4USQ FAD 0.02297 0.42903 4.80349
69 3VKX T3 0.005394 0.41873 4.80349
70 1X7D NAD 0.02298 0.41641 4.80349
71 1X7D ORN 0.03474 0.41385 4.80349
72 1OG1 TAD 0.0000001136 0.71036 4.86726
73 2RNF UM3 0.007013 0.41505 5
74 4MSG 2C6 0.0002486 0.53049 5.06912
75 4Z9D NAD 0.000004175 0.4096 5.14286
76 4NBI D3Y 0.002769 0.46017 5.4878
77 4DA6 GA2 0.01014 0.42272 5.5336
78 3T31 FAD 0.00814 0.47572 5.67686
79 3T31 DCQ 0.00858 0.47572 5.67686
80 1ORR NAD 0.01469 0.4388 5.67686
81 1X87 NAD 0.02211 0.41108 5.67686
82 3RFA SAM 0.0294 0.40877 5.67686
83 2A5F NAD 0.000002332 0.61347 5.69948
84 1SBR VIB 0.0002253 0.49628 6
85 1JE1 GMP 0.01051 0.44396 6.11354
86 1XHC FAD 0.02624 0.42315 6.11354
87 3C6K SPD 0.03058 0.41755 6.11354
88 3C6K MTA 0.03058 0.41755 6.11354
89 2IVF MD1 0.03304 0.41288 6.11354
90 1B8U NAD 0.03734 0.40004 6.11354
91 1E6E FAD 0.02793 0.42537 6.25
92 5EWK P34 0.000000007725 0.61854 6.5
93 4GV4 MEJ 0.00003893 0.55418 6.55022
94 3TW1 AHN 0.007628 0.40486 6.55022
95 2J9C ATP 0.004964 0.4556 6.72269
96 2J9D ADP 0.003551 0.44986 6.72269
97 2J9D AMP 0.00467 0.43246 6.72269
98 1MJH ATP 0.002382 0.45152 6.79012
99 2FKA BEF 0.004941 0.41344 6.97674
100 4MCC 21X 0.008055 0.436 6.9869
101 3OOI SAM 0.01437 0.40259 6.9869
102 3S5W FAD 0.02839 0.41738 7.42358
103 1BC5 ACE ASN TRP GLU THR PHE 0.011 0.41114 7.42358
104 4ANW O92 0.02576 0.42188 7.86026
105 2Y4O DLL 0.02111 0.41902 7.86026
106 3JU6 ANP 0.00957 0.41819 7.86026
107 4MP8 NAD 0.03711 0.4176 7.86026
108 5TV6 PML 0.01093 0.4129 7.86026
109 1DTP APU 0.0009703 0.49119 7.89474
110 3ESS 18N 0.00001712 0.49863 8.73362
111 3GGO NAI 0.04274 0.40621 9.17031
112 3GGO ENO 0.04274 0.40621 9.17031
113 5UL4 SAM 0.01498 0.40415 9.17031
114 5LX6 78P 0.00003921 0.54168 9.42408
115 3B82 NAD 0.00001317 0.59885 9.60699
116 1O97 AMP 0.01204 0.4546 9.60699
117 5MX4 HPA 0.002732 0.40776 9.60699
118 1G51 AMP 0.0007826 0.45929 10.4803
119 3U40 ADN 0.005903 0.43543 10.4803
120 1K97 ASP 0.04363 0.41161 10.4803
121 1K97 CIR 0.04363 0.41161 10.4803
122 1HXD BTN 0.01705 0.40706 10.4803
123 1REQ DCA 0.001397 0.48442 10.917
124 3BL6 FMC 0.002596 0.46424 10.917
125 1VL0 NAI 0.02337 0.4124 10.917
126 1B8O IMH 0.01556 0.42922 11.3537
127 2ZPT A3P 0.0332 0.42398 11.7904
128 2ICK DMA 0.00432 0.4244 12.2271
129 4PAB THG 0.005037 0.42994 12.6638
130 4J36 1HR 0.0388 0.42718 13.1004
131 4J36 FAD 0.02965 0.42718 13.1004
132 1N07 ADP 0.007696 0.42488 13.4969
133 1N07 FMN 0.01428 0.42488 13.4969
134 1UP7 NAD 0.04352 0.40443 14.4105
135 4TXJ THM 0.002318 0.47027 15.7205
136 1EWJ BLM 0.0279 0.40126 17.4603
137 1PVC ILE SER GLU VAL 0.002875 0.41282 22.0588
138 4YC0 5OF 0.00000008502 0.43321 33.1878
139 2WN6 NDP 0.00000006658 0.7247 42.3581
140 4H03 NAD 0.00000001756 0.49438 44.1048
141 1OJZ NAD 0.000000249 0.66867 44.3396
142 5H04 NAI 0.000001659 0.44292 44.9782
Feedback