Receptor
PDB id Resolution Class Description Source Keywords
3JVH 1.69 Å EC: 4.6.1.12 CRYSTAL STRUCTURE OF 2C-METHYL-D-ERYTHRITOL-2,4-CYCLODIPHOSP SYNTHASE FROM BURKHOLDERIA PSEUDOMALLEI WITH FOL FRAGMENT 8 BURKHOLDERIA PSEUDOMALLEI NIAID SSGCID SEATTLE DTRUCTURAL GENOMICS CENTER FOR INFECTDISEASE FRAGMENT CRYSTALLOGRAPHY FRAGMENTS OF LIFE ZINC-FRAGMENT ISOPRENE BIOSYNTHESIS LYASE METAL-BINDING STRUGENOMICS SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS
Ref.: LEVERAGING STRUCTURE DETERMINATION WITH FRAGMENT SC FOR INFECTIOUS DISEASE DRUG TARGETS: MECP SYNTHASE BURKHOLDERIA PSEUDOMALLEI. J STRUCT FUNCT GENOMICS V. 12 63 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:165;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
HHV A:164;
B:164;
C:164;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
217.227 C10 H11 N5 O c1cc(...
ZN A:163;
B:163;
C:163;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3JVH 1.69 Å EC: 4.6.1.12 CRYSTAL STRUCTURE OF 2C-METHYL-D-ERYTHRITOL-2,4-CYCLODIPHOSP SYNTHASE FROM BURKHOLDERIA PSEUDOMALLEI WITH FOL FRAGMENT 8 BURKHOLDERIA PSEUDOMALLEI NIAID SSGCID SEATTLE DTRUCTURAL GENOMICS CENTER FOR INFECTDISEASE FRAGMENT CRYSTALLOGRAPHY FRAGMENTS OF LIFE ZINC-FRAGMENT ISOPRENE BIOSYNTHESIS LYASE METAL-BINDING STRUGENOMICS SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS
Ref.: LEVERAGING STRUCTURE DETERMINATION WITH FRAGMENT SC FOR INFECTIOUS DISEASE DRUG TARGETS: MECP SYNTHASE BURKHOLDERIA PSEUDOMALLEI. J STRUCT FUNCT GENOMICS V. 12 63 2011
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3IEW - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
2 3QHD - CTN C9 H13 N3 O5 C1=CN(C(=O....
3 3K2X - I5A C9 H12 I N3 O4 C1=CN(C(=O....
4 3F0G - C5P C9 H14 N3 O8 P C1=CN(C(=O....
5 3IKE - CYT C4 H5 N3 O C1=C(NC(=O....
6 3IEQ - C C9 H14 N3 O8 P C1=CN(C(=O....
7 3IKF - 717 C6 H6 N2 O S c1csc2n1cc....
8 3JVH - HHV C10 H11 N5 O c1cc(cnc1)....
9 3P10 - CTN C9 H13 N3 O5 C1=CN(C(=O....
10 3MBM - CYT C4 H5 N3 O C1=C(NC(=O....
11 3P0Z - CTN C9 H13 N3 O5 C1=CN(C(=O....
12 3K14 - 535 C9 H10 N2 O2 S CCOC(=O)c1....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1T0A - FPP C15 H28 O7 P2 CC(=CCC/C(....
2 4C8G - C5P C9 H14 N3 O8 P C1=CN(C(=O....
3 4C8E - C5P C9 H14 N3 O8 P C1=CN(C(=O....
4 3ERN Kd = 18.91 mM CAR C9 H14 N3 O8 P C1=CN(C(=O....
5 2GZL Kd = 15 uM 2AA C23 H31 N5 O13 P2 S CN(C)c1ccc....
6 3ELC Kd = 2.02 mM F01 C9 H12 F N3 O5 C1=C(C(=NC....
7 1JY8 - CDI C5 H12 O9 P2 C[C@@]1([C....
8 1GX1 - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
9 1U3L - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
10 1H47 - GPP C10 H20 O7 P2 CC(=CCC/C(....
11 1H48 - CDI C5 H12 O9 P2 C[C@@]1([C....
12 2AMT Kd = 36 uM 1AA C18 H24 N4 O13 P2 c1ccc(c(c1....
13 3IKE - CYT C4 H5 N3 O C1=C(NC(=O....
14 3IEQ - C C9 H14 N3 O8 P C1=CN(C(=O....
15 3IKF - 717 C6 H6 N2 O S c1csc2n1cc....
16 3JVH - HHV C10 H11 N5 O c1cc(cnc1)....
17 3P10 - CTN C9 H13 N3 O5 C1=CN(C(=O....
18 3MBM - CYT C4 H5 N3 O C1=C(NC(=O....
19 3P0Z - CTN C9 H13 N3 O5 C1=CN(C(=O....
20 3K14 - 535 C9 H10 N2 O2 S CCOC(=O)c1....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1T0A - FPP C15 H28 O7 P2 CC(=CCC/C(....
2 4C8I - CIT C6 H8 O7 C(C(=O)O)C....
3 4C8G - C5P C9 H14 N3 O8 P C1=CN(C(=O....
4 4C8E - C5P C9 H14 N3 O8 P C1=CN(C(=O....
5 3ERN Kd = 18.91 mM CAR C9 H14 N3 O8 P C1=CN(C(=O....
6 2GZL Kd = 15 uM 2AA C23 H31 N5 O13 P2 S CN(C)c1ccc....
7 3ELC Kd = 2.02 mM F01 C9 H12 F N3 O5 C1=C(C(=NC....
8 1JY8 - CDI C5 H12 O9 P2 C[C@@]1([C....
9 1GX1 - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
10 1U3L - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
11 1H47 - GPP C10 H20 O7 P2 CC(=CCC/C(....
12 1H48 - CDI C5 H12 O9 P2 C[C@@]1([C....
13 2AMT Kd = 36 uM 1AA C18 H24 N4 O13 P2 c1ccc(c(c1....
14 3IEW - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
15 3QHD - CTN C9 H13 N3 O5 C1=CN(C(=O....
16 3K2X - I5A C9 H12 I N3 O4 C1=CN(C(=O....
17 3F0G - C5P C9 H14 N3 O8 P C1=CN(C(=O....
18 3IKE - CYT C4 H5 N3 O C1=C(NC(=O....
19 3IEQ - C C9 H14 N3 O8 P C1=CN(C(=O....
20 3IKF - 717 C6 H6 N2 O S c1csc2n1cc....
21 3JVH - HHV C10 H11 N5 O c1cc(cnc1)....
22 3P10 - CTN C9 H13 N3 O5 C1=CN(C(=O....
23 3MBM - CYT C4 H5 N3 O C1=C(NC(=O....
24 3P0Z - CTN C9 H13 N3 O5 C1=CN(C(=O....
25 3K14 - 535 C9 H10 N2 O2 S CCOC(=O)c1....
26 1IV4 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
27 2PMP - C5P C9 H14 N3 O8 P C1=CN(C(=O....
28 2UZH - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HHV; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HHV 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: HHV; Similar ligands found: 341
No: Ligand Similarity coefficient
1 A4V 0.9657
2 EMU 0.9652
3 H35 0.9591
4 AEY 0.9563
5 RE4 0.9555
6 7VY 0.9478
7 1ZC 0.9467
8 12R 0.9465
9 AUY 0.9461
10 0OO 0.9451
11 RK4 0.9441
12 EXG 0.9430
13 FUZ 0.9422
14 QC1 0.9388
15 V15 0.9355
16 531 0.9325
17 HO6 0.9306
18 ZEA 0.9304
19 CMG 0.9302
20 8CV 0.9299
21 L12 0.9289
22 3AK 0.9289
23 S7V 0.9278
24 MJW 0.9275
25 ZEZ 0.9263
26 TZM 0.9262
27 AX4 0.9258
28 0OP 0.9257
29 CH8 0.9252
30 4RG 0.9242
31 848 0.9239
32 FPL 0.9225
33 ZIP 0.9225
34 MBP 0.9223
35 SCE 0.9216
36 VJJ 0.9211
37 9E3 0.9203
38 9W5 0.9181
39 N1Y 0.9175
40 IM4 0.9174
41 L21 0.9166
42 S0I 0.9166
43 GNW 0.9158
44 M02 0.9156
45 MJ5 0.9154
46 AX5 0.9149
47 5AV 0.9148
48 50Q 0.9146
49 QTS 0.9140
50 2J5 0.9140
51 B4L 0.9137
52 3IP 0.9133
53 E9P 0.9130
54 6J5 0.9117
55 AX8 0.9109
56 RNK 0.9105
57 LI4 0.9105
58 HVE 0.9104
59 CHQ 0.9103
60 M01 0.9101
61 CUH 0.9097
62 UAY 0.9091
63 AJD 0.9073
64 3B4 0.9071
65 Q9P 0.9068
66 WA2 0.9066
67 4P8 0.9066
68 AKD 0.9066
69 54F 0.9064
70 536 0.9061
71 0QV 0.9061
72 4EU 0.9056
73 HLP 0.9055
74 RDY 0.9054
75 EVO 0.9051
76 78P 0.9043
77 3D8 0.9040
78 NW1 0.9037
79 ING 0.9032
80 UN4 0.9031
81 KTM 0.9031
82 11X 0.9031
83 GZV 0.9028
84 D8Y 0.9028
85 A51 0.9023
86 JF5 0.9022
87 1YO 0.9019
88 CMU 0.9018
89 KWB 0.9015
90 TH4 0.9015
91 NIY 0.9013
92 OA1 0.9012
93 BC3 0.9011
94 XQI 0.8999
95 5E4 0.8999
96 8OB 0.8998
97 E9S 0.8997
98 Q5M 0.8990
99 3Y7 0.8989
100 G1N 0.8983
101 8OE 0.8981
102 QTV 0.8981
103 WL3 0.8977
104 YIP 0.8977
105 CQW 0.8975
106 WCU 0.8973
107 P2L 0.8970
108 C6Z 0.8968
109 69K 0.8966
110 U8K 0.8965
111 ITW 0.8952
112 1Q4 0.8949
113 5TO 0.8947
114 4WF 0.8944
115 B5A 0.8943
116 IQP 0.8928
117 KTV 0.8928
118 LJ4 0.8926
119 7XX 0.8924
120 PUR 0.8923
121 3IL 0.8921
122 ON1 0.8919
123 A6H 0.8919
124 4VT 0.8917
125 ADN 0.8916
126 BZQ 0.8916
127 3IB 0.8915
128 14W 0.8913
129 27M 0.8910
130 PW1 0.8910
131 0OM 0.8908
132 MW5 0.8906
133 4GU 0.8902
134 AOY 0.8896
135 JBB 0.8894
136 B1T 0.8892
137 1BY 0.8889
138 6C5 0.8888
139 NFZ 0.8886
140 HA6 0.8885
141 3EB 0.8882
142 OJD 0.8881
143 LJ1 0.8881
144 H0V 0.8880
145 TOH 0.8879
146 C4E 0.8876
147 X2M 0.8875
148 TRP 0.8873
149 N2Y 0.8868
150 FY8 0.8865
151 25K 0.8864
152 TYP 0.8862
153 56N 0.8860
154 DE7 0.8860
155 NIP 0.8859
156 7ZL 0.8858
157 LQG 0.8858
158 M5P 0.8858
159 3QO 0.8858
160 P93 0.8857
161 TOM 0.8856
162 BDJ 0.8855
163 4OG 0.8853
164 YIH 0.8852
165 0RY 0.8851
166 3D3 0.8851
167 IWH 0.8848
168 5JT 0.8847
169 B23 0.8845
170 EXL 0.8841
171 7PJ 0.8840
172 9BF 0.8839
173 ASE 0.8838
174 PZX 0.8834
175 9F8 0.8833
176 7W7 0.8830
177 FNA 0.8829
178 JA3 0.8829
179 NFK 0.8828
180 TCW 0.8826
181 F0C 0.8824
182 LHY 0.8824
183 KYN 0.8820
184 GXD 0.8820
185 96Z 0.8819
186 QME 0.8815
187 KUP 0.8814
188 B2K 0.8812
189 NPA 0.8812
190 23N 0.8810
191 LL2 0.8805
192 YE6 0.8802
193 6C9 0.8802
194 22F 0.8801
195 FYJ 0.8797
196 TBN 0.8796
197 B21 0.8794
198 4YE 0.8794
199 6NZ 0.8794
200 9VQ 0.8793
201 GXG 0.8793
202 5WN 0.8792
203 F91 0.8791
204 YOF 0.8791
205 5VU 0.8789
206 2VQ 0.8786
207 PLP 0.8786
208 D1Y 0.8784
209 PMP 0.8783
210 NKI 0.8782
211 MPP 0.8782
212 LVP 0.8780
213 CC5 0.8778
214 J9Y 0.8777
215 TQ3 0.8777
216 C4F 0.8772
217 TIA 0.8771
218 VXP 0.8771
219 0XR 0.8771
220 2LT 0.8768
221 JNW 0.8764
222 TCC 0.8761
223 HWH 0.8759
224 TCL 0.8759
225 DBS 0.8758
226 PLR 0.8756
227 5WM 0.8755
228 IQU 0.8753
229 FB4 0.8752
230 DCN 0.8752
231 QUB 0.8750
232 DMB 0.8744
233 FMB 0.8741
234 AHL 0.8739
235 LJ2 0.8739
236 ZYV 0.8739
237 ONZ 0.8737
238 DTR 0.8734
239 MDR 0.8734
240 43F 0.8734
241 JO8 0.8732
242 OSB 0.8729
243 4FP 0.8724
244 H4B 0.8723
245 EQA 0.8720
246 G6P 0.8718
247 BZS 0.8717
248 DX6 0.8716
249 CX4 0.8715
250 C0H 0.8711
251 GLY TYR 0.8710
252 ZYC 0.8709
253 6Q3 0.8708
254 FHV 0.8707
255 4Z9 0.8705
256 IOP 0.8703
257 F63 0.8702
258 VJP 0.8699
259 XIF XYP 0.8698
260 RDV 0.8697
261 NAL 0.8696
262 DYZ 0.8696
263 BG6 0.8692
264 JPQ 0.8692
265 2UZ 0.8690
266 BIE 0.8687
267 LR2 0.8687
268 BVB 0.8684
269 WLH 0.8683
270 QUG 0.8681
271 LI7 0.8679
272 2UD 0.8678
273 RE2 0.8672
274 AC2 0.8671
275 7BX 0.8670
276 FC3 0.8670
277 IYR 0.8667
278 XIL 0.8666
279 QD0 0.8666
280 NOS 0.8663
281 AZY 0.8662
282 XYP XIF 0.8661
283 BZM 0.8661
284 MXD 0.8660
285 5AD 0.8659
286 W1G 0.8658
287 FMC 0.8658
288 9X3 0.8654
289 PXP 0.8654
290 DNB 0.8653
291 2GA 0.8653
292 GWD 0.8648
293 VXM 0.8645
294 M77 0.8644
295 ALN 0.8643
296 RVE 0.8640
297 LLG 0.8637
298 P1Y 0.8633
299 J47 0.8631
300 3LJ 0.8631
301 NWL 0.8630
302 8KW 0.8624
303 TPM 0.8618
304 PE2 0.8618
305 3M8 0.8617
306 8BD 0.8617
307 TZP 0.8616
308 FT2 0.8614
309 5C1 0.8613
310 DAH 0.8613
311 2L2 0.8612
312 STL 0.8611
313 SB7 0.8609
314 PLP PMP 0.8608
315 AOJ 0.8608
316 T07 0.8608
317 S0F 0.8608
318 LTN 0.8607
319 FWD 0.8606
320 2N0 0.8599
321 XDL XYP 0.8598
322 7WD 0.8598
323 PV4 0.8595
324 2L1 0.8593
325 5F1 0.8593
326 3N1 0.8592
327 EQW 0.8592
328 TJM 0.8590
329 YUG 0.8584
330 G8V 0.8580
331 TMG 0.8579
332 4R1 0.8574
333 AYS 0.8565
334 GZ2 0.8563
335 1VQ 0.8562
336 4YF 0.8559
337 JE7 0.8557
338 FCW 0.8549
339 IMH 0.8530
340 GO8 0.8518
341 2JX 0.8518
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3JVH; Ligand: HHV; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3jvh.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3JVH; Ligand: HHV; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3jvh.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3JVH; Ligand: HHV; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3jvh.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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