Receptor
PDB id Resolution Class Description Source Keywords
6B9R 1.8 Å EC: 1.-.-.- STREPTOMYCES ALBUS HEPD WITH SUBSTRATE 2-HYDROXYETHYLPHOSPHO HEP) AND FE(II) BOUND STREPTOMYCES ALBUS PHOSPHONATE HYDROXYMETHYLPHOSPHONATE IRON OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS FOR METHYLPHOSPHONATE BIOSYNTHESIS SCIENCE V. 358 1336 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE B:501;
C:501;
A:501;
D:501;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
55.845 Fe [Fe+3...
2HE D:502;
A:502;
B:502;
C:502;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
126.048 C2 H7 O4 P C(CP(...
GOL C:503;
B:504;
D:503;
D:504;
D:505;
A:503;
D:506;
C:504;
B:503;
D:507;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6B9R 1.8 Å EC: 1.-.-.- STREPTOMYCES ALBUS HEPD WITH SUBSTRATE 2-HYDROXYETHYLPHOSPHO HEP) AND FE(II) BOUND STREPTOMYCES ALBUS PHOSPHONATE HYDROXYMETHYLPHOSPHONATE IRON OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS FOR METHYLPHOSPHONATE BIOSYNTHESIS SCIENCE V. 358 1336 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 6B9R - 2HE C2 H7 O4 P C(CP(=O)(O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 337 families.
1 6B9R - 2HE C2 H7 O4 P C(CP(=O)(O....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6B9T - 2HE C2 H7 O4 P C(CP(=O)(O....
2 6B9R - 2HE C2 H7 O4 P C(CP(=O)(O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2HE; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 2HE 1 1
2 P7I 0.5 0.675676
3 MDN 0.4375 0.774194
4 3PP 0.409091 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: 2HE; Similar ligands found: 335
No: Ligand Similarity coefficient
1 VX 1.0000
2 CHT 1.0000
3 COM 1.0000
4 POA 0.9993
5 TAU 0.9988
6 8X3 0.9985
7 ETM 0.9899
8 BTL 0.9892
9 9SB 0.9860
10 FJO 0.9840
11 EFS 0.9830
12 HV2 0.9796
13 XPO 0.9740
14 MLI 0.9694
15 HSW 0.9666
16 FCN 0.9661
17 OPE 0.9653
18 A20 0.9651
19 IVA 0.9650
20 DMG 0.9641
21 3HL 0.9630
22 MPD 0.9626
23 S0H 0.9614
24 PGA 0.9607
25 TB6 0.9596
26 PAE 0.9588
27 CP 0.9588
28 MLA 0.9586
29 1Y8 0.9568
30 PPF 0.9559
31 SAT 0.9557
32 MMQ 0.9532
33 MLM 0.9527
34 3HR 0.9489
35 7VD 0.9472
36 PCT 0.9451
37 ODV 0.9450
38 BAE 0.9445
39 P2D 0.9443
40 TAY 0.9441
41 1SP 0.9437
42 TB0 0.9436
43 AAE 0.9432
44 1AC 0.9426
45 ETF 0.9402
46 BU4 0.9396
47 VSO 0.9395
48 FW5 0.9390
49 BAL 0.9368
50 DSS 0.9319
51 3PY 0.9319
52 BUA 0.9313
53 SER 0.9309
54 SGL 0.9307
55 MRY 0.9304
56 VAL 0.9298
57 HDA 0.9290
58 ALO 0.9290
59 CNH 0.9272
60 AKB 0.9259
61 8FH 0.9255
62 3BB 0.9246
63 BUQ 0.9245
64 BUB 0.9237
65 IHG 0.9227
66 SSN 0.9223
67 BMD 0.9220
68 SAR 0.9206
69 GG6 0.9206
70 SMB 0.9205
71 TAN 0.9204
72 ABU 0.9202
73 DTL 0.9194
74 MAE 0.9193
75 THR 0.9191
76 KIV 0.9188
77 PUT 0.9187
78 9YL 0.9178
79 AOA 0.9173
80 39J 0.9172
81 192 0.9158
82 LER 0.9151
83 C2N 0.9149
84 DSN 0.9146
85 4JU 0.9144
86 2MH 0.9144
87 C5J 0.9141
88 PRO 0.9140
89 BAQ 0.9138
90 HUI 0.9133
91 CYS 0.9131
92 6SP 0.9130
93 2PC 0.9128
94 DPR 0.9128
95 V1L 0.9126
96 DXX 0.9124
97 HLT 0.9123
98 03W 0.9122
99 DGY 0.9122
100 A2Q 0.9117
101 DE2 0.9116
102 HBR 0.9108
103 273 0.9106
104 A8C 0.9105
105 T2C 0.9104
106 HIU 0.9103
107 2RA 0.9102
108 XAP 0.9101
109 9X7 0.9099
110 IQ0 0.9093
111 IPH 0.9093
112 OXL 0.9092
113 CXL 0.9092
114 3OH 0.9089
115 A3B 0.9086
116 IPU 0.9085
117 KG7 0.9085
118 BXO 0.9076
119 ITU 0.9074
120 HBS 0.9073
121 CYH 0.9072
122 HAI 0.9071
123 DBB 0.9070
124 NCM 0.9060
125 DCY 0.9059
126 7EX 0.9056
127 PRS 0.9056
128 GOL 0.9053
129 ETX 0.9052
130 OXM 0.9051
131 DTT 0.9049
132 OXD 0.9048
133 2PN 0.9048
134 TFB 0.9045
135 MTG 0.9043
136 GXV 0.9040
137 ALQ 0.9037
138 LEA 0.9037
139 4HA 0.9035
140 DTU 0.9035
141 2KT 0.9034
142 NMG 0.9025
143 DAL 0.9020
144 PYR 0.9019
145 GBL 0.9016
146 X1S 0.9012
147 1CB 0.9012
148 PPV 0.9011
149 ALA 0.9010
150 PE9 0.9007
151 SLP 0.9001
152 3GR 0.8998
153 PRI 0.8997
154 HSE 0.8992
155 HX2 0.8989
156 DCL 0.8984
157 SIN 0.8983
158 ABA 0.8983
159 D2P 0.8982
160 FLA 0.8980
161 ASP 0.8977
162 2OP 0.8974
163 NVI 0.8974
164 NAK 0.8972
165 LAC 0.8971
166 POP 0.8963
167 MZ0 0.8956
168 TFS 0.8953
169 EGD 0.8953
170 NIS 0.8949
171 HCS 0.8948
172 TZZ 0.8947
173 HVQ 0.8943
174 BVC 0.8943
175 ICN 0.8942
176 AMC 0.8941
177 MB3 0.8940
178 2EZ 0.8938
179 FMS 0.8933
180 HPY 0.8930
181 BVG 0.8923
182 JBN 0.8922
183 HGY 0.8914
184 3SS 0.8912
185 3ZS 0.8912
186 4MV 0.8909
187 CEJ 0.8906
188 PPI 0.8902
189 2HA 0.8900
190 L60 0.8899
191 PIS 0.8898
192 23W 0.8897
193 PAH 0.8889
194 R3W 0.8888
195 DAB 0.8887
196 MSF 0.8883
197 ISU 0.8883
198 AMT 0.8881
199 GLY 0.8879
200 2IM 0.8878
201 HRZ 0.8876
202 MEU 0.8874
203 DZZ 0.8873
204 1SH 0.8870
205 SYN 0.8869
206 GOA 0.8869
207 MBN 0.8857
208 FUM 0.8857
209 NVA 0.8857
210 ASN 0.8845
211 ILE 0.8843
212 BUO 0.8842
213 9PO 0.8841
214 2AP 0.8840
215 NIE 0.8838
216 ECE 0.8837
217 93B 0.8837
218 PXO 0.8836
219 1GP 0.8835
220 APY 0.8830
221 FAH 0.8829
222 F3V 0.8826
223 OAA 0.8823
224 ATQ 0.8823
225 H95 0.8816
226 O7U 0.8815
227 CIZ 0.8815
228 EDG 0.8814
229 3MT 0.8811
230 3AP 0.8810
231 4AP 0.8810
232 HVK 0.8810
233 TF4 0.8810
234 HVB 0.8803
235 KSW 0.8798
236 HYP 0.8797
237 2A1 0.8793
238 PYM 0.8791
239 GXE 0.8791
240 LGA 0.8790
241 23B 0.8788
242 1DQ 0.8785
243 AKR 0.8782
244 HZP 0.8780
245 IOM 0.8778
246 CRN 0.8778
247 40O 0.8773
248 AC5 0.8772
249 8CL 0.8758
250 RP7 0.8757
251 MTD 0.8756
252 OHG 0.8756
253 GLV 0.8755
254 SMV 0.8753
255 LMR 0.8751
256 ORN 0.8746
257 B24 0.8745
258 THE 0.8745
259 9CL 0.8744
260 PYJ 0.8743
261 ITN 0.8741
262 MZY 0.8740
263 CP2 0.8737
264 MLT 0.8733
265 HAE 0.8727
266 PTO 0.8726
267 1AB 0.8726
268 IMR 0.8722
269 CSS 0.8718
270 4DX 0.8718
271 FPI 0.8716
272 3CL 0.8713
273 3TR 0.8713
274 PCA 0.8711
275 4CH 0.8711
276 DAS 0.8710
277 PAF 0.8709
278 ICC 0.8707
279 1DU 0.8703
280 BXA 0.8703
281 34V 0.8701
282 ABN 0.8698
283 DPF 0.8698
284 RUU 0.8696
285 2CO 0.8696
286 R1X 0.8693
287 MMZ 0.8693
288 J3K 0.8692
289 4MZ 0.8690
290 TNE 0.8687
291 MAK 0.8687
292 1BP 0.8686
293 F50 0.8685
294 HOW 0.8685
295 MR3 0.8681
296 HSL 0.8680
297 TTO 0.8675
298 9A7 0.8672
299 25T 0.8665
300 2A3 0.8661
301 SVJ 0.8661
302 2AI 0.8660
303 HYN 0.8659
304 1MZ 0.8657
305 ATO 0.8657
306 9A4 0.8655
307 AHR 0.8648
308 2MZ 0.8643
309 5AC 0.8640
310 5Y9 0.8639
311 4AX 0.8639
312 3ZQ 0.8629
313 MMU 0.8620
314 24T 0.8616
315 282 0.8610
316 XIX 0.8608
317 PYC 0.8602
318 CRD 0.8601
319 PBE 0.8600
320 1DH 0.8595
321 PLQ 0.8594
322 HQE 0.8585
323 HSM 0.8580
324 PIH 0.8579
325 5KX 0.8578
326 JZ6 0.8573
327 NMU 0.8572
328 FPN 0.8570
329 PCR 0.8569
330 DUC 0.8552
331 TLA 0.8550
332 TSZ 0.8531
333 1MR 0.8530
334 9X6 0.8526
335 SRT 0.8519
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6B9R; Ligand: 2HE; 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: 6b9r.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6B9R; Ligand: 2HE; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 6b9r.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3SCH TB6 23.7374
2 5U55 S0H 33.6842
3 5U55 S0H 33.6842
4 5U55 S0H 33.6842
5 5U55 S0H 33.6842
Pocket No.: 3; Query (leader) PDB : 6B9R; Ligand: 2HE; 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: 6b9r.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6B9R; Ligand: 2HE; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 6b9r.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 5U55 S0H 33.6842
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