Receptor
PDB id Resolution Class Description Source Keywords
3DDN 2.4 Å EC: 1.1.1.95 CRYSTAL STRUCTURE OF HYDROXYPYRUVIC ACID PHOSPHATE BOUND D-3 PHOSPHOGLYCERATE DEHYDROGENASE IN MYCOBACTERIUM TUBERCULOSI MYCOBACTERIUM TUBERCULOSIS OXIDOREDUCTASE PHOSPHOGLYCERATE DEHYDROGENASE SERINE BIOSYAMINO-ACID BIOSYNTHESIS NAD
Ref.: STRUCTURAL ANALYSIS OF SUBSTRATE AND EFFECTOR BINDI MYCOBACTERIUM TUBERCULOSIS D-3-PHOSPHOGLYCERATE DEHYDROGENASE BIOCHEMISTRY V. 47 8271 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HPV B:600;
Valid;
none;
submit data
184.041 C3 H5 O7 P C(C(=...
TLA A:530;
B:530;
B:531;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
150.087 C4 H6 O6 [C@@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DDN 2.4 Å EC: 1.1.1.95 CRYSTAL STRUCTURE OF HYDROXYPYRUVIC ACID PHOSPHATE BOUND D-3 PHOSPHOGLYCERATE DEHYDROGENASE IN MYCOBACTERIUM TUBERCULOSI MYCOBACTERIUM TUBERCULOSIS OXIDOREDUCTASE PHOSPHOGLYCERATE DEHYDROGENASE SERINE BIOSYAMINO-ACID BIOSYNTHESIS NAD
Ref.: STRUCTURAL ANALYSIS OF SUBSTRATE AND EFFECTOR BINDI MYCOBACTERIUM TUBERCULOSIS D-3-PHOSPHOGLYCERATE DEHYDROGENASE BIOCHEMISTRY V. 47 8271 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3DDN - HPV C3 H5 O7 P C(C(=O)C(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3DDN - HPV C3 H5 O7 P C(C(=O)C(=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3DDN - HPV C3 H5 O7 P C(C(=O)C(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HPV; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 HPV 1 1
2 PGA 0.555556 0.903226
3 13P 0.4375 0.90625
4 PGH 0.424242 0.636364
5 PPR 0.413793 0.903226
Similar Ligands (3D)
Ligand no: 1; Ligand: HPV; Similar ligands found: 292
No: Ligand Similarity coefficient
1 3PG 0.9809
2 SEP 0.9779
3 HG3 0.9740
4 CCE 0.9652
5 MSL 0.9652
6 G3P 0.9649
7 AKG 0.9597
8 GPJ 0.9592
9 PMF 0.9573
10 2HG 0.9528
11 E4P 0.9525
12 129 0.9522
13 LTL 0.9518
14 G3H 0.9517
15 CHH 0.9496
16 1SA 0.9496
17 GLU 0.9495
18 NM2 0.9486
19 NM3 0.9486
20 OSE 0.9485
21 S2G 0.9485
22 FBW 0.9480
23 OGA 0.9478
24 GPF 0.9471
25 GLN 0.9469
26 AT3 0.9445
27 CCD 0.9441
28 ONL 0.9440
29 PMB 0.9432
30 QMP 0.9418
31 PEP 0.9409
32 GP9 0.9405
33 3S5 0.9402
34 PC 0.9395
35 2IT 0.9380
36 IP8 0.9371
37 4LR 0.9370
38 1GP 0.9363
39 DGL 0.9363
40 HIS 0.9350
41 HMS 0.9348
42 GUA 0.9348
43 MHO 0.9331
44 SYM 0.9328
45 XCZ 0.9327
46 B85 0.9320
47 9ON 0.9320
48 SYC 0.9318
49 CYX 0.9299
50 3SL 0.9297
51 MUC 0.9284
52 RTK 0.9277
53 PSE 0.9276
54 DAL DAL 0.9254
55 152 0.9234
56 7OD 0.9230
57 1X4 0.9228
58 HHI 0.9227
59 HPS 0.9220
60 8K2 0.9215
61 DGN 0.9210
62 URO 0.9207
63 HSO 0.9207
64 HCI 0.9205
65 GZ3 0.9203
66 7C3 0.9198
67 LUQ 0.9197
68 PAC 0.9192
69 MES 0.9191
70 8GL 0.9190
71 OKG 0.9188
72 FK8 0.9187
73 URS 0.9185
74 PPY 0.9184
75 LYS 0.9182
76 HGA 0.9167
77 0VT 0.9166
78 GJZ 0.9165
79 MAH 0.9164
80 KPC 0.9153
81 UN1 0.9153
82 2FT 0.9151
83 CXP 0.9150
84 SME 0.9147
85 R9M 0.9146
86 QFJ 0.9144
87 51R 0.9140
88 HBU 0.9133
89 C5A 0.9131
90 NSB 0.9128
91 GGL 0.9128
92 1SH 0.9127
93 HL5 0.9122
94 LYN 0.9121
95 TPO 0.9117
96 ZGL 0.9114
97 0L1 0.9113
98 PO6 0.9112
99 ORN 0.9105
100 URP 0.9098
101 X1S 0.9097
102 DIR 0.9097
103 PBA 0.9096
104 DEZ 0.9090
105 3LR 0.9090
106 DHI 0.9090
107 FOM 0.9089
108 XXG 0.9089
109 2PG 0.9085
110 XIZ 0.9083
111 OEG 0.9082
112 MET 0.9075
113 DHM 0.9072
114 ISZ 0.9070
115 NF3 0.9067
116 TIH 0.9065
117 ALA ALA 0.9057
118 DPN 0.9052
119 OOG 0.9049
120 AFS 0.9048
121 MZT 0.9046
122 M3H 0.9042
123 O45 0.9040
124 LFC 0.9035
125 OAA 0.9035
126 DLY 0.9028
127 AL0 0.9023
128 DXP 0.9023
129 SMN 0.9019
130 9J3 0.9015
131 NLE 0.9014
132 3HP 0.9007
133 GRO 0.9007
134 GWM 0.9006
135 S8V 0.9001
136 GLY GLY 0.8999
137 173 0.8998
138 FOC 0.8998
139 Q03 0.8993
140 R2P 0.8990
141 PZI 0.8988
142 9GB 0.8983
143 LMR 0.8982
144 ACH 0.8978
145 KMH 0.8972
146 PHE 0.8971
147 8OZ 0.8970
148 KVV 0.8970
149 2BX 0.8966
150 3YP 0.8965
151 NCT 0.8965
152 KTA 0.8964
153 M4T 0.8961
154 SD4 0.8960
155 RAT 0.8952
156 DAR 0.8951
157 HHH 0.8949
158 GVM 0.8948
159 11C 0.8943
160 4TP 0.8943
161 DER 0.8937
162 PEQ 0.8936
163 FUM 0.8934
164 HFA 0.8931
165 XSP 0.8921
166 MF3 0.8920
167 PPT 0.8915
168 KDG 0.8913
169 3HG 0.8911
170 S2P 0.8911
171 SIN 0.8909
172 J0Z 0.8905
173 KVP 0.8904
174 F98 0.8904
175 650 0.8904
176 LX1 0.8903
177 AHC 0.8902
178 0V5 0.8901
179 RUJ 0.8899
180 BHU 0.8891
181 9RW 0.8884
182 5XB 0.8884
183 Q02 0.8884
184 DZA 0.8883
185 MSE 0.8883
186 M45 0.8883
187 DS0 0.8882
188 7BC 0.8880
189 MTL 0.8880
190 GCO 0.8876
191 RP3 0.8873
192 APG 0.8872
193 MEQ 0.8870
194 SHI 0.8866
195 MED 0.8865
196 HSX 0.8862
197 XYH 0.8858
198 I1E 0.8854
199 IXW 0.8851
200 NFA 0.8848
201 DLT 0.8847
202 2D8 0.8846
203 LNO 0.8844
204 J9T 0.8843
205 2AL 0.8843
206 DYT 0.8841
207 5HY 0.8841
208 LEU 0.8832
209 R67 0.8829
210 B3U 0.8828
211 EOU 0.8827
212 2JJ 0.8827
213 CS2 0.8826
214 NYL 0.8823
215 PSJ 0.8820
216 DHS 0.8819
217 0OC 0.8811
218 Q9Z 0.8809
219 2CO 0.8808
220 A3M 0.8807
221 3PP 0.8806
222 FUD 0.8801
223 MNN 0.8801
224 ARG 0.8798
225 B40 0.8798
226 SOR 0.8797
227 9YT 0.8794
228 AHN 0.8794
229 ENV 0.8790
230 LPK 0.8788
231 EDR 0.8784
232 KMT 0.8774
233 5OY 0.8768
234 GLR 0.8767
235 ACA 0.8764
236 RB5 0.8764
237 IAR 0.8761
238 Q06 0.8761
239 49F 0.8758
240 BHH 0.8758
241 8EW 0.8755
242 HF2 0.8752
243 K7M 0.8750
244 G2H 0.8742
245 LY0 0.8740
246 7WG 0.8737
247 AG2 0.8731
248 M6H 0.8728
249 DXG 0.8727
250 HL4 0.8721
251 SOL 0.8719
252 GLO 0.8716
253 3MV 0.8712
254 PG3 0.8709
255 XYL 0.8706
256 K6H 0.8705
257 ONH 0.8694
258 8SZ 0.8687
259 3PO 0.8687
260 HPP 0.8686
261 HTX 0.8684
262 2RH 0.8681
263 RNS 0.8680
264 1DJ 0.8678
265 ABF 0.8674
266 HIC 0.8664
267 TAG 0.8663
268 API 0.8661
269 P58 0.8660
270 SAF 0.8657
271 3AL 0.8654
272 XLS 0.8653
273 AOS 0.8646
274 RNT 0.8643
275 6NA 0.8642
276 JYD 0.8638
277 MLE 0.8634
278 HJH 0.8620
279 3CR 0.8610
280 CMS 0.8604
281 IVL 0.8600
282 MT2 0.8600
283 HDL 0.8598
284 SKJ 0.8594
285 Q07 0.8581
286 TZL 0.8581
287 VKC 0.8575
288 3BU 0.8561
289 NNH 0.8543
290 GTK 0.8535
291 L06 0.8522
292 0A9 0.8515
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DDN; Ligand: HPV; 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: 3ddn.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3DDN; Ligand: HPV; 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: 3ddn.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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