Receptor
PDB id Resolution Class Description Source Keywords
5DVP 2.18 Å EC: 2.3.2.- CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS L,D-TRANSPEP WITH DORIPENEM ADDUCT MYCOBACTERIUM TUBERCULOSIS PEPTIDOGLYCAN SYNTHESIS ENZYME CELL WALL ENZYME TRANSFERAS
Ref.: NON-CLASSICAL TRANSPEPTIDASES YIELD INSIGHT INTO NE ANTIBACTERIALS. NAT. CHEM. BIOL. V. 13 54 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:502;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
POA A:503;
B:502;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0.571;
Atoms found LESS than expected: % Diff = 0.571;
submit data
124.032 C2 H5 O4 P C(C=O...
DRW A:501;
B:501;
Invalid;
Invalid;
none;
none;
submit data
422.52 C15 H26 N4 O6 S2 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5DVP 2.18 Å EC: 2.3.2.- CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS L,D-TRANSPEP WITH DORIPENEM ADDUCT MYCOBACTERIUM TUBERCULOSIS PEPTIDOGLYCAN SYNTHESIS ENZYME CELL WALL ENZYME TRANSFERAS
Ref.: NON-CLASSICAL TRANSPEPTIDASES YIELD INSIGHT INTO NE ANTIBACTERIALS. NAT. CHEM. BIOL. V. 13 54 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5DVP - POA C2 H5 O4 P C(C=O)P(=O....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 4GSU - DWZ C17 H27 N3 O5 S C[C@H]1[C@....
2 3TUR - 6CL C7 H15 N2 O4 C(C[C@H](C....
3 5DVP - POA C2 H5 O4 P C(C=O)P(=O....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 4GSU - DWZ C17 H27 N3 O5 S C[C@H]1[C@....
2 3TUR - 6CL C7 H15 N2 O4 C(C[C@H](C....
3 5DVP - POA C2 H5 O4 P C(C=O)P(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: POA; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 POA 1 1
2 MDN 0.411765 0.851852
Similar Ligands (3D)
Ligand no: 1; Ligand: POA; Similar ligands found: 254
No: Ligand Similarity coefficient
1 CHT 1.0000
2 COM 1.0000
3 2HE 0.9993
4 TAU 0.9988
5 P7I 0.9972
6 ETM 0.9899
7 XPO 0.9863
8 8X3 0.9862
9 9SB 0.9860
10 VX 0.9860
11 EFS 0.9830
12 OPE 0.9670
13 HSW 0.9666
14 FCN 0.9661
15 BTL 0.9649
16 PCT 0.9616
17 CP 0.9581
18 1Y8 0.9568
19 IVA 0.9565
20 PAE 0.9549
21 MLA 0.9548
22 FJO 0.9544
23 PGA 0.9538
24 MLI 0.9536
25 S0H 0.9523
26 PPF 0.9505
27 ODV 0.9493
28 3HR 0.9474
29 TB6 0.9445
30 TB0 0.9436
31 MLM 0.9427
32 1AC 0.9426
33 TAY 0.9421
34 7VD 0.9418
35 A20 0.9414
36 MPD 0.9410
37 SAT 0.9403
38 ETF 0.9402
39 3HL 0.9401
40 VSO 0.9395
41 BU4 0.9382
42 FW5 0.9382
43 P2D 0.9374
44 MMQ 0.9370
45 AKB 0.9339
46 DMG 0.9334
47 DSS 0.9332
48 HV2 0.9322
49 SER 0.9309
50 BUA 0.9304
51 BAE 0.9286
52 CNH 0.9272
53 THR 0.9260
54 8FH 0.9255
55 ALO 0.9243
56 BAL 0.9242
57 BUB 0.9237
58 AAE 0.9226
59 MRY 0.9218
60 SSN 0.9218
61 ABU 0.9206
62 1SP 0.9206
63 TAN 0.9204
64 MAE 0.9185
65 SGL 0.9165
66 BUQ 0.9162
67 BMD 0.9159
68 192 0.9158
69 VAL 0.9154
70 AOA 0.9140
71 PRO 0.9140
72 LEA 0.9137
73 3OH 0.9134
74 MTG 0.9131
75 CYS 0.9131
76 DSN 0.9130
77 ITU 0.9124
78 HLT 0.9123
79 IPU 0.9118
80 LER 0.9111
81 GOL 0.9106
82 DE2 0.9094
83 KIV 0.9091
84 IHG 0.9089
85 SIN 0.9083
86 HIU 0.9069
87 SAR 0.9066
88 GG6 0.9066
89 BXO 0.9060
90 3PP 0.9053
91 DTL 0.9046
92 39J 0.9045
93 3PY 0.9043
94 PUT 0.9042
95 MSF 0.9040
96 DXX 0.9039
97 X1S 0.9039
98 XAP 0.9039
99 TFS 0.9038
100 4MV 0.9037
101 C5J 0.9030
102 A8C 0.9028
103 ISU 0.9027
104 EGD 0.9024
105 SMB 0.9020
106 HDA 0.9016
107 1SH 0.9016
108 ETX 0.9015
109 KG7 0.9015
110 DGY 0.9011
111 03W 0.9011
112 TFB 0.9008
113 C2N 0.9008
114 NMG 0.9004
115 SLP 0.9002
116 PRS 0.9000
117 D2P 0.9000
118 PYR 0.8998
119 2MH 0.8997
120 4JU 0.8997
121 2KT 0.8996
122 DCY 0.8995
123 HSE 0.8984
124 A3B 0.8983
125 ABA 0.8983
126 OXL 0.8983
127 FLA 0.8980
128 ASP 0.8979
129 ILE 0.8979
130 PE9 0.8978
131 2OP 0.8974
132 OXM 0.8974
133 HUI 0.8972
134 ALA 0.8970
135 2RA 0.8968
136 HX2 0.8965
137 HCS 0.8960
138 PRI 0.8960
139 DCL 0.8959
140 4HA 0.8950
141 OXD 0.8946
142 HBR 0.8945
143 LAC 0.8944
144 T2C 0.8941
145 9X7 0.8939
146 FMS 0.8933
147 DPR 0.8929
148 2PC 0.8929
149 ICN 0.8923
150 POP 0.8914
151 3BB 0.8912
152 LLQ 0.8911
153 FUM 0.8905
154 9YL 0.8903
155 DBB 0.8901
156 PPV 0.8897
157 HBS 0.8892
158 SMV 0.8887
159 NAK 0.8885
160 PAH 0.8884
161 3GR 0.8880
162 ALQ 0.8871
163 NCM 0.8870
164 PPI 0.8869
165 2PN 0.8859
166 CXL 0.8858
167 NVA 0.8857
168 ASN 0.8854
169 HGY 0.8852
170 1GP 0.8835
171 3SS 0.8833
172 FAH 0.8829
173 DAL 0.8828
174 R3W 0.8827
175 CEJ 0.8825
176 DZZ 0.8824
177 MZ0 0.8822
178 BAQ 0.8821
179 F3V 0.8814
180 DAB 0.8813
181 A2Q 0.8809
182 GLY 0.8809
183 DAS 0.8795
184 CYH 0.8793
185 HAI 0.8786
186 AMC 0.8785
187 2HA 0.8779
188 IPH 0.8777
189 ORN 0.8773
190 CIZ 0.8773
191 ATQ 0.8773
192 CSS 0.8772
193 AC5 0.8771
194 NVI 0.8770
195 UY7 0.8765
196 273 0.8764
197 MLT 0.8760
198 23W 0.8752
199 V1L 0.8751
200 LMR 0.8749
201 PIS 0.8743
202 THE 0.8740
203 TNE 0.8739
204 7EX 0.8736
205 JBN 0.8735
206 2IM 0.8732
207 GLV 0.8732
208 MEU 0.8731
209 LEU 0.8730
210 1CB 0.8725
211 1DQ 0.8720
212 ECE 0.8720
213 TZZ 0.8716
214 PAF 0.8708
215 AKR 0.8703
216 PXO 0.8703
217 BVG 0.8702
218 BUO 0.8688
219 GOA 0.8685
220 HZP 0.8682
221 1BP 0.8678
222 BVC 0.8677
223 OAA 0.8675
224 MET 0.8673
225 HVQ 0.8669
226 23B 0.8669
227 NIS 0.8656
228 BXA 0.8655
229 1DU 0.8651
230 IQ0 0.8648
231 2A1 0.8645
232 B24 0.8641
233 MAK 0.8639
234 SYN 0.8636
235 APY 0.8629
236 L60 0.8628
237 PTO 0.8625
238 6SP 0.8622
239 PYM 0.8622
240 PYC 0.8622
241 9A4 0.8620
242 HSM 0.8617
243 9X6 0.8607
244 SRT 0.8602
245 TF4 0.8598
246 CP2 0.8591
247 LDU 0.8590
248 FOA 0.8588
249 NMU 0.8572
250 DPF 0.8563
251 R1X 0.8561
252 3ZQ 0.8556
253 TLA 0.8554
254 3ZS 0.8532
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5DVP; Ligand: POA; 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: 5dvp.bio2) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5DVP; Ligand: POA; 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: 5dvp.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
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