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Receptor
PDB id Resolution Class Description Source Keywords
1OJZ 2.02 Å EC: 2.-.-.- THE CRYSTAL STRUCTURE OF C3STAU2 FROM S. AUREUS IN WITH NAD STAPHYLOCOCCUS AUREUS ADP-RIBOSYLTRANSFERASE TRANSFERASE
Ref.: THE CRYSTAL STRUCTURE OF C3STAU2 FROM STAPHYLOCOCCUS AUREUS AND ITS COMPLEX WITH NAD J.BIOL.CHEM. V. 278 45924 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAD A:500;
Valid;
none;
submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1OJZ 2.02 Å EC: 2.-.-.- THE CRYSTAL STRUCTURE OF C3STAU2 FROM S. AUREUS IN WITH NAD STAPHYLOCOCCUS AUREUS ADP-RIBOSYLTRANSFERASE TRANSFERASE
Ref.: THE CRYSTAL STRUCTURE OF C3STAU2 FROM STAPHYLOCOCCUS AUREUS AND ITS COMPLEX WITH NAD J.BIOL.CHEM. V. 278 45924 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 269 families.
1 1OJZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 237 families.
1 1OJZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1OJZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 2C8H Kd = 75 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 2C8A - NCA C6 H6 N2 O c1cc(cnc1)....
4 1GZF Kd = 60 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 2C8F - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAD; Similar ligands found: 230
No: Ligand ECFP6 Tc MDL keys Tc
1 A3D 0.872727 0.986111
2 NHD 0.821429 0.972222
3 NAP 0.811966 0.986111
4 NFD 0.791304 0.946667
5 NXX 0.765766 0.972603
6 DND 0.765766 0.972603
7 AMP NAD 0.74359 0.972222
8 ZID 0.737705 0.986111
9 NAQ 0.729508 0.934211
10 NAE 0.721311 0.959459
11 NA0 0.712 0.972603
12 TAP 0.704 0.921053
13 NDE 0.689922 0.972603
14 NAJ 0.683333 0.972222
15 NDC 0.679389 0.934211
16 NDO 0.674603 0.958904
17 N01 0.656 0.972222
18 CNA 0.642276 0.972603
19 NBP 0.621212 0.922078
20 8ID 0.609756 0.922078
21 A2D 0.576923 0.958333
22 ADP 0.575472 0.931507
23 NGD 0.574803 0.922078
24 BA3 0.566038 0.958333
25 M33 0.564815 0.918919
26 ADP PO3 0.563636 0.957747
27 B4P 0.560748 0.958333
28 AP5 0.560748 0.958333
29 AN2 0.555556 0.918919
30 AT4 0.555556 0.894737
31 GAP 0.553571 0.932432
32 OOB 0.551724 0.972222
33 CA0 0.550459 0.932432
34 9JJ 0.546053 0.898734
35 HEJ 0.545455 0.931507
36 ACP 0.545455 0.906667
37 ATP 0.545455 0.931507
38 DQV 0.544 0.972222
39 ADP ALF 0.54386 0.883117
40 ALF ADP 0.54386 0.883117
41 DAL AMP 0.543103 0.945205
42 APR 0.540541 0.931507
43 AQP 0.540541 0.931507
44 AR6 0.540541 0.931507
45 5FA 0.540541 0.931507
46 ADP VO4 0.53913 0.945205
47 VO4 ADP 0.53913 0.945205
48 AD9 0.535714 0.906667
49 SAP 0.535714 0.883117
50 AGS 0.535714 0.883117
51 WAQ 0.533333 0.896104
52 ABM 0.53271 0.905405
53 DLL 0.529412 0.972222
54 00A 0.529412 0.921053
55 ACQ 0.526316 0.906667
56 NJP 0.526316 0.959459
57 ANP 0.526316 0.906667
58 OAD 0.525 0.932432
59 ADX 0.522523 0.839506
60 5AL 0.521739 0.945205
61 A1R 0.521008 0.871795
62 9SN 0.520325 0.909091
63 A 0.518868 0.930556
64 AMP 0.518868 0.930556
65 50T 0.517857 0.893333
66 ATF 0.517241 0.894737
67 1ZZ 0.516393 0.851852
68 3OD 0.516393 0.932432
69 SON 0.513514 0.92
70 PRX 0.513274 0.881579
71 6YZ 0.512821 0.906667
72 SRP 0.512821 0.92
73 9X8 0.512397 0.883117
74 ADP BMA 0.512397 0.932432
75 3UK 0.512397 0.958904
76 MYR AMP 0.512195 0.851852
77 NAJ PZO 0.510949 0.909091
78 NMN 0.509434 0.875
79 A3R 0.508333 0.871795
80 B5V 0.508197 0.945946
81 AMP DBH 0.507937 0.906667
82 A22 0.504202 0.945205
83 ATP A A A 0.504 0.971831
84 B5M 0.504 0.933333
85 FA5 0.504 0.945946
86 8QN 0.5 0.945205
87 NAX 0.496183 0.886076
88 TYR AMP 0.496063 0.933333
89 PR8 0.495935 0.8625
90 AMO 0.495868 0.92
91 ADQ 0.495868 0.932432
92 4AD 0.495868 0.933333
93 PAJ 0.495868 0.873418
94 A12 0.495495 0.894737
95 AP2 0.495495 0.894737
96 AHZ 0.492308 0.851852
97 YAP 0.492063 0.933333
98 FYA 0.491935 0.918919
99 AHX 0.491803 0.884615
100 4UU 0.488372 0.933333
101 5SV 0.487603 0.8375
102 TAT 0.487179 0.894737
103 T99 0.487179 0.894737
104 APC 0.486957 0.894737
105 SRA 0.486239 0.881579
106 6V0 0.484848 0.909091
107 NAI 0.484848 0.921053
108 GTA 0.484615 0.898734
109 A A 0.483871 0.958333
110 LAD 0.483871 0.873418
111 AU1 0.482456 0.906667
112 F2R 0.481752 0.831325
113 OMR 0.481203 0.841463
114 TXE 0.481203 0.921053
115 AF3 ADP 3PG 0.481203 0.873418
116 LAQ 0.480916 0.851852
117 G3A 0.48062 0.909091
118 B5Y 0.480315 0.933333
119 NB8 0.48 0.884615
120 TXA 0.48 0.92
121 BIS 0.48 0.871795
122 ME8 0.48 0.851852
123 PTJ 0.48 0.884615
124 139 0.477941 0.886076
125 LPA AMP 0.477273 0.851852
126 AFH 0.476923 0.873418
127 AR6 AR6 0.476923 0.958333
128 G5P 0.476923 0.909091
129 ARG AMP 0.476923 0.841463
130 25L 0.47619 0.945205
131 NAJ PYZ 0.475524 0.864198
132 25A 0.47541 0.958333
133 9ZA 0.47541 0.896104
134 9ZD 0.47541 0.896104
135 DZD 0.47482 0.897436
136 TXD 0.473684 0.921053
137 4UV 0.472868 0.933333
138 TYM 0.470149 0.945946
139 RBY 0.470085 0.894737
140 ADV 0.470085 0.894737
141 4TA 0.467626 0.864198
142 48N 0.466165 0.884615
143 XAH 0.465116 0.851852
144 4UW 0.462687 0.897436
145 M24 0.461538 0.886076
146 80F 0.460993 0.853659
147 IOT 0.459854 0.821429
148 T5A 0.456522 0.853659
149 EAD 0.455782 0.886076
150 MAP 0.455285 0.883117
151 GA7 0.454545 0.894737
152 BT5 0.453901 0.821429
153 A4P 0.452555 0.833333
154 UP5 0.451852 0.933333
155 PAP 0.445378 0.917808
156 4TC 0.445255 0.909091
157 AP0 0.445255 0.884615
158 YLP 0.444444 0.831325
159 P1H 0.443709 0.864198
160 AOC 0.442478 0.810811
161 Z5A 0.439189 0.833333
162 LMS 0.4375 0.817073
163 2A5 0.436975 0.857143
164 A G 0.43662 0.921053
165 G A A A 0.43662 0.909091
166 COD 0.43662 0.802326
167 ADJ 0.435714 0.841463
168 YLB 0.434783 0.831325
169 YLC 0.434783 0.851852
170 U A G G 0.433566 0.921053
171 ATR 0.433333 0.90411
172 7MD 0.432836 0.851852
173 8X1 0.432 0.764045
174 G5A 0.429752 0.790698
175 PO4 PO4 A A A A PO4 0.429688 0.943662
176 TAD 0.42963 0.873418
177 5AS 0.42735 0.770115
178 BTX 0.426573 0.831325
179 YLA 0.425532 0.831325
180 DSZ 0.425197 0.790698
181 NCN 0.424779 0.805556
182 UPA 0.42446 0.921053
183 8PZ 0.424242 0.811765
184 VMS 0.424 0.8
185 54H 0.424 0.8
186 9K8 0.423077 0.744444
187 N0B 0.422819 0.853659
188 6AD 0.422764 0.85
189 AYB 0.422535 0.821429
190 7D3 0.422414 0.844156
191 YLY 0.421769 0.821429
192 TSB 0.420635 0.809524
193 ODP 0.41958 0.922078
194 AV2 0.419355 0.855263
195 FB0 0.419355 0.775281
196 A5A 0.419355 0.819277
197 NNR 0.419048 0.739726
198 A A A 0.418605 0.918919
199 U A 0.417808 0.946667
200 649 0.417266 0.775281
201 NMN AMP PO4 0.416667 0.933333
202 SSA 0.416 0.790698
203 P5A 0.415385 0.755556
204 LSS 0.414062 0.772727
205 A2R 0.412698 0.918919
206 52H 0.412698 0.790698
207 JB6 0.412214 0.896104
208 5N5 0.411215 0.783784
209 YSA 0.410448 0.811765
210 53H 0.409449 0.790698
211 5CA 0.409449 0.790698
212 ITT 0.408333 0.878378
213 7D4 0.408333 0.844156
214 NA7 0.407692 0.894737
215 LEU LMS 0.407692 0.784091
216 5CD 0.407407 0.794521
217 0WD 0.406897 0.909091
218 A3P 0.40678 0.930556
219 HFD 0.406504 0.883117
220 AVV 0.40625 0.860759
221 RAB 0.40566 0.808219
222 XYA 0.40566 0.808219
223 ADN 0.40566 0.808219
224 FDA 0.405063 0.823529
225 GSU 0.40458 0.790698
226 7MC 0.404255 0.831325
227 NSS 0.403101 0.811765
228 6FA 0.402516 0.853659
229 PPS 0.4 0.817073
230 NVA LMS 0.4 0.784091
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1OJZ; Ligand: NAD; Similar sites found with APoc: 79
This union binding pocket(no: 1) in the query (biounit: 1ojz.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5W8E SXZ None
2 4MSG 2C6 None
3 2P4T NAP None
4 1USF NAP None
5 5XG5 A2G None
6 3HP8 SUC None
7 1SBR VIB 1
8 5LX6 78P 1.04712
9 1NW4 IMH 1.41509
10 2FUE M1P 1.88679
11 5LY1 PPI 2.35849
12 5HCF BGC 2.35849
13 1ODJ GMP 2.35849
14 5YSI NCA 2.63158
15 4BUY F37 2.83019
16 4RF7 ARG 2.83019
17 3QPB URA 2.83019
18 1OSS BEN 2.83019
19 2GU8 796 2.83019
20 6F4W FMC 2.83019
21 4Z9D NAD 2.85714
22 4J3L AJ5 2.85714
23 1TOX NAD 3.30189
24 4J8B LEU LYS THR LYS LEU LEU 3.30189
25 4ZH7 FUC GAL NAG GAL FUC 3.30189
26 1T7Q COA 3.30189
27 1T7Q 152 3.30189
28 2G30 ALA ALA PHE 3.30189
29 6BHV DQV 3.32103
30 4GV4 MEJ 3.77358
31 2NZ5 226 3.77358
32 2RCU BUJ 3.77358
33 2D37 NAD 3.97727
34 2D37 FMN 3.97727
35 4YC0 5OF 4.1841
36 6EK3 OUL 4.24528
37 3HQ9 OXL 4.24528
38 4NYT PC 4.24528
39 3VYK MMA MAN NAG MAN NAG NAG 4.65116
40 1JH7 UVC 4.7619
41 1OG1 TAD 5.18868
42 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 5.18868
43 4PJT 2YQ 5.66038
44 3U40 ADN 5.66038
45 3QX9 ATP 5.7971
46 1XVB BHL BHL 5.88235
47 4OKE AMP 5.95238
48 1XK9 P34 6.13208
49 1GPM AMP 6.13208
50 4PZ6 GMP 6.13208
51 5W75 SUC 6.13208
52 5X8G S0N 6.13208
53 6F5W KG1 6.13208
54 5LYH 7B8 6.21762
55 3B82 NAD 6.28019
56 1QKQ MAN 6.33803
57 3IT7 TLA 6.59341
58 2Z3U CRR 6.60377
59 4YJK URA 6.60377
60 3FXU TSU 6.88525
61 5EWK P34 7
62 1UC2 SUC 7.07547
63 5JH2 A2P 7.07547
64 1PVC ILE SER GLU VAL 7.35294
65 2W5P CL8 7.38255
66 3ESS 18N 7.54717
67 2A5F NAD 8.80829
68 1RDL MMA 8.84956
69 1G51 AMP 9.90566
70 3LGS ADE 10.8491
71 5NWD 9C8 12.2449
72 3SAO DBH 14.375
73 1VHW ADN 15.415
74 4KZV TRE 20.8955
75 3Q9O NAD 21.2264
76 4H03 NAD 38.2075
77 5H04 NAI 39.1509
78 4FXQ G9L 44.3396
79 4FK7 P34 44.3396
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