Receptor
PDB id Resolution Class Description Source Keywords
4MLN 2.1 Å EC: 3.-.-.- CRYSTAL OF PHNZ BOUND TO (R)-2-AMINO-1-HYDROXYETHYLPHOSPHONI UNCULTURED BACTERIUM HF130_AEPN_1 STRUCTURAL GENOMICS MONTREAL-KINGSTON BACTERIAL STRUCTURAL INITIATIVE BSGI ALL ALPHA CARBON-PHOSPHORUS BOND CLEAVAGHYDROLASE
Ref.: CRYSTAL STRUCTURE OF PHNZ IN COMPLEX WITH SUBSTRATE A DI-IRON OXYGENASE MECHANISM FOR CATABOLISM OF ORGANOPHOSPHONATES. PROC.NATL.ACAD.SCI.USA V. 111 5171 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE B:202;
A:202;
B:201;
A:201;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
55.845 Fe [Fe+3...
ODV B:203;
A:203;
 Valid;
Valid;
 none;
none;
 submit data
141.063 C2 H8 N O4 P C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MLN 2.1 Å EC: 3.-.-.- CRYSTAL OF PHNZ BOUND TO (R)-2-AMINO-1-HYDROXYETHYLPHOSPHONI UNCULTURED BACTERIUM HF130_AEPN_1 STRUCTURAL GENOMICS MONTREAL-KINGSTON BACTERIAL STRUCTURAL INITIATIVE BSGI ALL ALPHA CARBON-PHOSPHORUS BOND CLEAVAGHYDROLASE
Ref.: CRYSTAL STRUCTURE OF PHNZ IN COMPLEX WITH SUBSTRATE A DI-IRON OXYGENASE MECHANISM FOR CATABOLISM OF ORGANOPHOSPHONATES. PROC.NATL.ACAD.SCI.USA V. 111 5171 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 4MLN - ODV C2 H8 N O4 P C([C@H](O)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 4N6W - FLC C6 H5 O7 C(C(=O)[O-....
2 4MLN - ODV C2 H8 N O4 P C([C@H](O)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 4N6W - FLC C6 H5 O7 C(C(=O)[O-....
2 4MLN - ODV C2 H8 N O4 P C([C@H](O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ODV; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 ODV 1 1
2 FFQ 0.6 0.648649
3 KVP 0.44 0.673913
Similar Ligands (3D)
Ligand no: 1; Ligand: ODV; Similar ligands found: 380
No: Ligand Similarity coefficient
1 BAE 0.9880
2 COM 0.9611
3 DTL 0.9610
4 FCN 0.9587
5 TAY 0.9550
6 CHT 0.9536
7 8X3 0.9531
8 SSN 0.9505
9 POA 0.9493
10 LER 0.9489
11 3PY 0.9476
12 KG7 0.9472
13 A20 0.9457
14 P7I 0.9454
15 CP 0.9452
16 2HE 0.9450
17 DTT 0.9448
18 TAU 0.9439
19 MPD 0.9439
20 2KT 0.9417
21 XPO 0.9415
22 PPF 0.9400
23 BTL 0.9398
24 SER 0.9374
25 TB6 0.9370
26 PAE 0.9350
27 DXX 0.9341
28 FJO 0.9339
29 HDA 0.9338
30 CYS 0.9333
31 OPE 0.9330
32 SAT 0.9319
33 THR 0.9316
34 PCT 0.9316
35 MLA 0.9310
36 MAE 0.9307
37 HUI 0.9306
38 ABA 0.9306
39 SMB 0.9303
40 LLQ 0.9297
41 MLI 0.9297
42 DE2 0.9295
43 DCL 0.9294
44 FLA 0.9287
45 S0H 0.9284
46 IVA 0.9279
47 GG6 0.9268
48 MRY 0.9267
49 VX 0.9265
50 1DQ 0.9264
51 TFS 0.9259
52 HLT 0.9259
53 PAF 0.9255
54 7VD 0.9254
55 ETM 0.9252
56 HIU 0.9249
57 PGA 0.9246
58 1AC 0.9241
59 DBB 0.9240
60 EFS 0.9231
61 9SB 0.9230
62 FMS 0.9222
63 C2N 0.9211
64 DGY 0.9206
65 03W 0.9206
66 9YL 0.9199
67 DCY 0.9192
68 G2H 0.9186
69 23W 0.9186
70 DSN 0.9181
71 39J 0.9180
72 2RA 0.9178
73 3HL 0.9169
74 HV2 0.9165
75 9X7 0.9155
76 DMG 0.9153
77 AKB 0.9153
78 3HR 0.9148
79 VAL 0.9142
80 MLM 0.9139
81 FW5 0.9137
82 VAH 0.9129
83 THE 0.9125
84 PEQ 0.9124
85 A3B 0.9124
86 C5J 0.9121
87 HSE 0.9117
88 PPV 0.9111
89 ASP 0.9109
90 KPL 0.9107
91 PEP 0.9107
92 DTU 0.9102
93 P2D 0.9102
94 PAH 0.9102
95 192 0.9090
96 DAB 0.9089
97 NVA 0.9085
98 AAE 0.9076
99 ICN 0.9066
100 ASN 0.9060
101 ILE 0.9059
102 X1S 0.9058
103 CRN 0.9057
104 KIV 0.9044
105 TFB 0.9043
106 CIZ 0.9042
107 IHG 0.9040
108 PRO 0.9039
109 PPR 0.9039
110 SIN 0.9035
111 2PC 0.9033
112 PYR 0.9032
113 1DV 0.9031
114 OXL 0.9027
115 POP 0.9019
116 DMV 0.9017
117 2OP 0.9017
118 69O 0.9011
119 HCS 0.9010
120 0V5 0.9004
121 ABU 0.9003
122 OAA 0.9003
123 ALO 0.8999
124 LEA 0.8996
125 2PN 0.8991
126 TP5 0.8990
127 PCA 0.8987
128 OXD 0.8985
129 PRS 0.8985
130 OXM 0.8985
131 HPY 0.8977
132 BUA 0.8968
133 ALA 0.8963
134 NMG 0.8957
135 COI 0.8955
136 O7U 0.8955
137 BUB 0.8955
138 PYC 0.8953
139 1SA 0.8953
140 FOA 0.8950
141 DAS 0.8948
142 HZP 0.8948
143 BAL 0.8948
144 23B 0.8947
145 MAK 0.8943
146 PIS 0.8935
147 BU4 0.8934
148 3SL 0.8933
149 FB2 0.8932
150 ITN 0.8932
151 LAC 0.8928
152 FSG 0.8927
153 MLT 0.8926
154 ITU 0.8918
155 9X6 0.8914
156 265 0.8913
157 ORN 0.8910
158 TLA 0.8909
159 PLU 0.8908
160 XLS 0.8905
161 FUM 0.8904
162 SMV 0.8902
163 IPH 0.8901
164 3ZQ 0.8901
165 2CO 0.8900
166 C21 0.8900
167 IPU 0.8897
168 TZC 0.8894
169 HYP 0.8892
170 LMR 0.8889
171 ALQ 0.8886
172 MB3 0.8878
173 AC5 0.8878
174 DAL 0.8877
175 HGY 0.8874
176 1SP 0.8870
177 PMB 0.8867
178 FPY 0.8867
179 DPR 0.8866
180 NIS 0.8865
181 XBT 0.8864
182 TH0 0.8860
183 LEU 0.8859
184 NVI 0.8859
185 SAR 0.8859
186 DUC 0.8859
187 TAR 0.8858
188 SGL 0.8858
189 ETF 0.8857
190 4HO 0.8856
191 JBN 0.8855
192 FPI 0.8854
193 NCM 0.8854
194 PRI 0.8849
195 FUB 0.8848
196 NAK 0.8848
197 HX2 0.8847
198 PUT 0.8846
199 CXL 0.8842
200 VSO 0.8841
201 HIO 0.8840
202 MCT 0.8840
203 URF 0.8839
204 RUU 0.8837
205 MET 0.8836
206 1SH 0.8833
207 TEO 0.8830
208 AMC 0.8830
209 24T 0.8824
210 98J 0.8822
211 PYF 0.8820
212 2MH 0.8819
213 4JU 0.8819
214 PAV 0.8817
215 ROR 0.8817
216 CSS 0.8812
217 4MV 0.8812
218 RBL 0.8810
219 273 0.8810
220 3GR 0.8809
221 NBE 0.8808
222 IMR 0.8808
223 282 0.8805
224 RIB 0.8805
225 HBR 0.8805
226 ZBT 0.8804
227 IOM 0.8803
228 SYN 0.8802
229 NXA 0.8800
230 URA 0.8800
231 GLU 0.8800
232 JZ3 0.8796
233 HBX 0.8796
234 G3P 0.8794
235 GXV 0.8793
236 HBS 0.8789
237 R2B 0.8789
238 R1X 0.8789
239 IQ0 0.8788
240 MMQ 0.8787
241 CEJ 0.8786
242 40O 0.8784
243 XUL 0.8782
244 H95 0.8781
245 UY7 0.8780
246 SPV 0.8780
247 1DU 0.8779
248 GOL 0.8777
249 RCO 0.8775
250 PBE 0.8774
251 XBZ 0.8773
252 TDR 0.8773
253 CYH 0.8772
254 T2C 0.8771
255 BMD 0.8769
256 WBU 0.8769
257 HSM 0.8766
258 CRS 0.8765
259 RSF 0.8765
260 CMS 0.8759
261 SRT 0.8759
262 BUO 0.8758
263 5MH 0.8758
264 4HA 0.8758
265 HY3 0.8755
266 1MC 0.8753
267 2AS 0.8751
268 4ZE 0.8751
269 ICF 0.8750
270 J1Z 0.8749
271 GAG 0.8748
272 60P 0.8748
273 3OH 0.8746
274 4CL 0.8746
275 URP 0.8745
276 JZ5 0.8743
277 XYL 0.8743
278 XAP 0.8742
279 AOA 0.8742
280 NBZ 0.8737
281 BXO 0.8737
282 LDU 0.8736
283 5AC 0.8735
284 GXE 0.8734
285 4JJ 0.8732
286 PY7 0.8732
287 ABN 0.8732
288 1GP 0.8726
289 URQ 0.8726
290 2HA 0.8726
291 2IM 0.8725
292 26D 0.8723
293 XYS 0.8722
294 34V 0.8722
295 NIO 0.8720
296 BEZ 0.8720
297 HAI 0.8719
298 H3M 0.8718
299 1AB 0.8715
300 EDG 0.8714
301 FQI 0.8712
302 HGQ 0.8711
303 YHO 0.8711
304 ARB 0.8711
305 0R0 0.8710
306 PYM 0.8703
307 13P 0.8702
308 280 0.8700
309 TF4 0.8700
310 BEW 0.8697
311 JZ1 0.8693
312 2PG 0.8692
313 BUQ 0.8691
314 SKJ 0.8689
315 284 0.8688
316 MEU 0.8686
317 OXQ 0.8684
318 BVG 0.8683
319 1MR 0.8680
320 BEN 0.8680
321 1XX 0.8678
322 MDN 0.8678
323 ABE 0.8677
324 A2Q 0.8677
325 HVQ 0.8676
326 BVC 0.8676
327 ACH 0.8676
328 AHR 0.8673
329 R8A 0.8671
330 UGC 0.8670
331 4CH 0.8669
332 6PC 0.8669
333 9TY 0.8666
334 PZA 0.8665
335 PYJ 0.8662
336 MZ0 0.8660
337 MPH 0.8659
338 MTG 0.8659
339 CNH 0.8657
340 VGL 0.8653
341 NK 0.8650
342 YCP 0.8648
343 ARA 0.8647
344 MSF 0.8646
345 IDH 0.8644
346 NCA 0.8641
347 BML 0.8640
348 RHU 0.8639
349 CAQ 0.8632
350 WTZ 0.8632
351 B24 0.8631
352 MD0 0.8630
353 40E 0.8629
354 93B 0.8627
355 SLP 0.8627
356 L60 0.8624
357 SS2 0.8624
358 NLP 0.8622
359 G3H 0.8618
360 278 0.8618
361 911 0.8615
362 QFH 0.8613
363 MMU 0.8606
364 UNU 0.8604
365 GBD 0.8599
366 51R 0.8596
367 286 0.8593
368 ECE 0.8592
369 51F 0.8588
370 OHG 0.8585
371 BAM 0.8581
372 M58 0.8573
373 IDM 0.8564
374 QSC 0.8561
375 4XX 0.8555
376 MZW 0.8551
377 14J 0.8550
378 4SD 0.8533
379 D2P 0.8528
380 TMH 0.8524
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MLN; Ligand: ODV; 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: 4mln.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4MLN; Ligand: ODV; 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: 4mln.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback