Receptor
PDB id Resolution Class Description Source Keywords
2QJM 2.2 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF THE K271E MUTANT OF MANNONATE DEHYDRATA NOVOSPHINGOBIUM AROMATICIVORANS COMPLEXED WITH MG AND D-MAN NOVOSPHINGOBIUM AROMATICIVORANS D-MANNONATE DEHYDRATASE ENOLASE SUPERFAMILY LYASE
Ref.: EVOLUTION OF ENZYMATIC ACTIVITIES IN THE ENOLASE SUPERFAMILY: D-MANNONATE DEHYDRATASE FROM NOVOSPHIN AROMATICIVORANS. BIOCHEMISTRY V. 46 12896 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CS2 A:2001;
B:2002;
C:2003;
D:2004;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
196.155 C6 H12 O7 C([C@...
MG A:1001;
B:1002;
C:1003;
D:1004;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QJN 2 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF D-MANNONATE DEHYDRATASE FROM NOVOSPHING AROMATICIVORANS COMPLEXED WITH MG AND 2-KETO-3-DEOXY-D-GLUC NOVOSPHINGOBIUM AROMATICIVORANS D-MANNONATE DEHYDRATASE ENOLASE SUPERFAMILY LYASE
Ref.: EVOLUTION OF ENZYMATIC ACTIVITIES IN THE ENOLASE SUPERFAMILY: D-MANNONATE DEHYDRATASE FROM NOVOSPHIN AROMATICIVORANS. BIOCHEMISTRY V. 46 12896 2007
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 2QJM - CS2 C6 H12 O7 C([C@H]([C....
2 2QJN - KDG C6 H10 O6 C([C@@H]([....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 2QJM - CS2 C6 H12 O7 C([C@H]([C....
2 2QJN - KDG C6 H10 O6 C([C@@H]([....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 2QJM - CS2 C6 H12 O7 C([C@H]([C....
2 2QJN - KDG C6 H10 O6 C([C@@H]([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CS2; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 GCO 1 1
2 CS2 1 1
3 LG6 0.5 0.6
4 6PG 0.5 0.6
5 SOR 0.48 0.869565
6 MTL 0.48 0.869565
7 LFC 0.451613 0.608696
8 SDD 0.411765 0.913043
9 TAG 0.411765 0.913043
10 FUD 0.411765 0.913043
11 LPK 0.411765 0.913043
12 PSJ 0.411765 0.913043
13 SOL 0.411765 0.913043
14 QDK 0.40625 0.875
15 RBL 0.40625 0.875
16 XUL 0.40625 0.875
Similar Ligands (3D)
Ligand no: 1; Ligand: CS2; Similar ligands found: 570
No: Ligand Similarity coefficient
1 FIX 0.9808
2 KDG 0.9654
3 GLO 0.9485
4 3MF 0.9409
5 RAT 0.9369
6 PPY 0.9346
7 REL 0.9341
8 BNL 0.9331
9 XYH 0.9318
10 HL4 0.9302
11 QUS 0.9258
12 HIS 0.9239
13 DPN 0.9222
14 HDL 0.9210
15 HNK 0.9208
16 TYR 0.9190
17 PHE 0.9189
18 152 0.9188
19 AOT 0.9179
20 EN1 0.9176
21 LNR 0.9172
22 56D 0.9156
23 ENO 0.9148
24 HFA 0.9136
25 5WZ 0.9133
26 LGT 0.9131
27 SAF 0.9131
28 A3M 0.9128
29 TYE 0.9126
30 9ON 0.9124
31 DAL DAL 0.9111
32 F4E 0.9110
33 GLN 0.9109
34 AKG 0.9107
35 LLH 0.9106
36 GLU 0.9106
37 2C2 0.9105
38 EYV 0.9104
39 HHH 0.9102
40 2BX 0.9099
41 4HP 0.9098
42 E1P 0.9096
43 3PG 0.9093
44 DEW 0.9092
45 MAJ 0.9088
46 CXP 0.9083
47 E4P 0.9081
48 FK8 0.9079
49 MSR 0.9077
50 NCT 0.9076
51 173 0.9075
52 XI7 0.9071
53 AHN 0.9070
54 3LR 0.9068
55 0QW 0.9066
56 CPZ 0.9064
57 EGV 0.9062
58 RNT 0.9062
59 ICB 0.9062
60 AL0 0.9059
61 MAH 0.9052
62 GLR 0.9046
63 AEG 0.9046
64 DXG 0.9044
65 36M 0.9036
66 L13 0.9035
67 4BF 0.9032
68 TYL 0.9030
69 PO6 0.9029
70 ALE 0.9027
71 SNO 0.9027
72 6FZ 0.9025
73 DZA 0.9025
74 FOC 0.9024
75 TIH 0.9023
76 I2E 0.9022
77 M5E 0.9019
78 2HG 0.9019
79 HPP 0.9014
80 RNO 0.9010
81 AHC 0.9010
82 N9J 0.9008
83 TPO 0.9006
84 B09 0.9005
85 PPT 0.9002
86 N1E 0.9002
87 NFA 0.9001
88 J9N 0.8998
89 9R5 0.8998
90 SQV 0.8996
91 DIR 0.8995
92 IOP 0.8993
93 S24 0.8991
94 2UB 0.8990
95 ZZU 0.8989
96 TLM 0.8982
97 GO2 0.8980
98 ISA 0.8976
99 UN1 0.8976
100 3BU 0.8974
101 HX4 0.8974
102 XDK 0.8974
103 GVG 0.8974
104 HF2 0.8973
105 C5A 0.8971
106 2D8 0.8970
107 GRO 0.8968
108 OOG 0.8968
109 9VZ 0.8965
110 BL0 0.8964
111 R9J 0.8963
112 7UC 0.8963
113 DHY 0.8962
114 HIC 0.8961
115 GWM 0.8961
116 HA5 0.8960
117 0A9 0.8957
118 DEZ 0.8957
119 GAE 0.8955
120 B3U 0.8954
121 9RW 0.8953
122 M6H 0.8950
123 LDP 0.8950
124 41K 0.8950
125 TAR 0.8949
126 TZM 0.8946
127 1A7 0.8946
128 AOS 0.8945
129 3C4 0.8945
130 PHI 0.8945
131 1A5 0.8944
132 SNU 0.8940
133 MEQ 0.8938
134 OTR 0.8933
135 LYS 0.8933
136 1BN 0.8932
137 HXY 0.8931
138 7C3 0.8930
139 CLT 0.8929
140 HHI 0.8929
141 PNZ 0.8929
142 M74 0.8928
143 5NI 0.8927
144 HNL 0.8927
145 DA3 0.8926
146 9SE 0.8924
147 6HO 0.8922
148 IAC 0.8921
149 MD6 0.8921
150 LX1 0.8921
151 O45 0.8921
152 PMF 0.8920
153 PH3 0.8918
154 1L5 0.8918
155 K4V 0.8917
156 HYA 0.8917
157 XYL 0.8917
158 S0W 0.8916
159 3HG 0.8916
160 DHI 0.8915
161 E8U 0.8914
162 3YP 0.8911
163 RES 0.8910
164 AAN 0.8910
165 8EW 0.8909
166 2FT 0.8909
167 92K 0.8907
168 B41 0.8907
169 DTY 0.8906
170 4LW 0.8905
171 4NP 0.8904
172 CK2 0.8904
173 LY0 0.8903
174 4PN 0.8902
175 7VP 0.8902
176 GZ2 0.8900
177 SHI 0.8900
178 3H2 0.8899
179 YIE 0.8898
180 TMG 0.8898
181 XRX 0.8898
182 PBN 0.8897
183 OGA 0.8896
184 HNH 0.8894
185 RNS 0.8892
186 C53 0.8892
187 FHC 0.8891
188 0OY 0.8890
189 8WQ 0.8890
190 S0E 0.8889
191 B40 0.8888
192 DER 0.8885
193 4LV 0.8884
194 JDN 0.8882
195 R2P 0.8879
196 HGA 0.8878
197 Q9Z 0.8877
198 3VW 0.8877
199 S2P 0.8876
200 XLS 0.8876
201 HJ7 0.8875
202 HMS 0.8875
203 9J3 0.8875
204 0NX 0.8874
205 92G 0.8874
206 GVY 0.8873
207 RJY 0.8872
208 7BC 0.8872
209 BZQ 0.8871
210 SEP 0.8871
211 3CR 0.8871
212 HSO 0.8871
213 HCI 0.8868
214 E0O 0.8866
215 AMH 0.8865
216 KTJ 0.8865
217 5DL 0.8864
218 YOF 0.8864
219 BNF 0.8864
220 11X 0.8862
221 BQ2 0.8862
222 MES 0.8862
223 6KT 0.8861
224 I38 0.8861
225 Z70 0.8860
226 ONH 0.8860
227 2FY 0.8860
228 CFA 0.8859
229 TRP 0.8859
230 5XB 0.8859
231 S2G 0.8858
232 3QO 0.8857
233 LVD 0.8855
234 EYJ 0.8853
235 DXP 0.8852
236 61M 0.8852
237 C1M 0.8852
238 6ZX 0.8850
239 BCU 0.8850
240 CIT 0.8849
241 DGL 0.8847
242 8OZ 0.8846
243 2IT 0.8846
244 ODO 0.8845
245 9YT 0.8844
246 HDH 0.8844
247 GBN 0.8844
248 L99 0.8843
249 269 0.8842
250 PYU 0.8842
251 PCS 0.8838
252 9BF 0.8837
253 EUE 0.8837
254 KPA 0.8833
255 JZA 0.8833
256 BHU 0.8833
257 SSC 0.8832
258 EQW 0.8832
259 JF6 0.8831
260 CUW 0.8831
261 3GZ 0.8831
262 PFF 0.8830
263 KMH 0.8830
264 0OL 0.8829
265 ARG 0.8827
266 2FM 0.8826
267 HPV 0.8826
268 GGL 0.8823
269 5RP 0.8822
270 KLS 0.8821
271 RMN 0.8821
272 1Z6 0.8820
273 TT4 0.8820
274 2OR 0.8819
275 DHM 0.8818
276 HC4 0.8818
277 RLG 0.8816
278 C82 0.8816
279 ALA ALA 0.8815
280 LYN 0.8815
281 8NB 0.8815
282 23J 0.8814
283 SV4 0.8814
284 94W 0.8813
285 1X4 0.8812
286 IOS 0.8811
287 P4F 0.8811
288 3QM 0.8811
289 ENV 0.8809
290 A29 0.8809
291 OSE 0.8808
292 DE3 0.8807
293 9W5 0.8805
294 4TB 0.8804
295 J0Z 0.8804
296 CWJ 0.8803
297 J6W 0.8802
298 50C 0.8802
299 LXP 0.8801
300 OA1 0.8801
301 TYC 0.8800
302 MP5 0.8799
303 2FX 0.8799
304 Q03 0.8799
305 BRH 0.8798
306 6C5 0.8798
307 I3E 0.8797
308 CCB 0.8796
309 4NS 0.8796
310 AZM 0.8796
311 KYN 0.8795
312 CLU 0.8794
313 X1R 0.8793
314 F90 0.8793
315 5UK 0.8793
316 7QS 0.8792
317 H4E 0.8792
318 HWD 0.8790
319 JPQ 0.8790
320 OQC 0.8789
321 JRB 0.8789
322 DVQ 0.8789
323 9VQ 0.8789
324 URO 0.8788
325 M44 0.8788
326 15N 0.8787
327 FF3 0.8786
328 ONL 0.8786
329 428 0.8786
330 FLC 0.8786
331 DII 0.8785
332 P58 0.8785
333 YZM 0.8784
334 Q02 0.8784
335 A5E 0.8784
336 DDU 0.8783
337 DJN 0.8783
338 36Y 0.8783
339 0JD 0.8782
340 XDE 0.8782
341 ISZ 0.8781
342 Q06 0.8781
343 DAH 0.8780
344 GZQ 0.8778
345 NFM 0.8778
346 1FD 0.8777
347 PRA 0.8777
348 MCO 0.8777
349 KBZ 0.8773
350 BPN 0.8773
351 A9K 0.8773
352 SOJ 0.8773
353 YI6 0.8773
354 NAG 0.8772
355 MMS 0.8772
356 DUR 0.8772
357 42J 0.8772
358 X48 0.8771
359 XRS 0.8771
360 4FP 0.8770
361 K7M 0.8770
362 GVM 0.8770
363 M4T 0.8769
364 BHO 0.8769
365 NF3 0.8768
366 S8V 0.8767
367 LZ5 0.8767
368 EHM 0.8766
369 DLY 0.8764
370 N2Y 0.8764
371 CH9 0.8763
372 SG3 0.8763
373 NGT 0.8762
374 SDF 0.8762
375 YF3 0.8762
376 TL5 0.8761
377 P7Y 0.8761
378 HBU 0.8761
379 HSX 0.8760
380 SER THR 0.8759
381 8GL 0.8756
382 86L 0.8756
383 P81 0.8753
384 1WC 0.8753
385 1VK 0.8752
386 9GB 0.8751
387 XIZ 0.8750
388 UA5 0.8750
389 ICT 0.8750
390 7O4 0.8749
391 Y4L 0.8749
392 NLG 0.8749
393 R9S 0.8749
394 AT3 0.8747
395 IFG 0.8747
396 5SP 0.8746
397 9FH 0.8744
398 11C 0.8743
399 PTU 0.8743
400 TL6 0.8743
401 S7A 0.8742
402 ZZA 0.8741
403 FMQ 0.8741
404 I1E 0.8740
405 RUY 0.8740
406 DGN 0.8739
407 DYT 0.8739
408 3VQ 0.8739
409 MVH 0.8737
410 2PG 0.8737
411 80G 0.8736
412 PPN 0.8735
413 BM3 0.8733
414 SYM 0.8732
415 SQ7 0.8732
416 JB8 0.8730
417 GGB 0.8728
418 PBA 0.8727
419 API 0.8725
420 258 0.8724
421 7MW 0.8724
422 88L 0.8722
423 RB5 0.8721
424 QBM 0.8721
425 TNX 0.8720
426 LUQ 0.8720
427 NYL 0.8720
428 D3G 0.8718
429 7A3 0.8718
430 3C7 0.8718
431 8U3 0.8717
432 SLY 0.8717
433 8VN 0.8716
434 YPN 0.8716
435 54E 0.8716
436 G14 0.8715
437 F4K 0.8714
438 A7N 0.8714
439 492 0.8714
440 IC9 0.8714
441 12T 0.8711
442 Y3L 0.8710
443 RBJ 0.8709
444 SQ4 0.8709
445 4VY 0.8709
446 7MX 0.8706
447 FPL 0.8705
448 Z13 0.8705
449 K80 0.8703
450 64Z 0.8701
451 BPW 0.8701
452 LTT 0.8700
453 D5X 0.8700
454 54F 0.8698
455 PNP 0.8697
456 FTV 0.8694
457 HX8 0.8694
458 NOK 0.8693
459 ODK 0.8693
460 AEF 0.8692
461 4FA 0.8692
462 GTK 0.8692
463 7Q1 0.8690
464 Q07 0.8687
465 APS 0.8687
466 QY9 0.8686
467 DLT 0.8685
468 EGR 0.8685
469 FBM 0.8684
470 IYR 0.8683
471 GDL 0.8683
472 CH8 0.8682
473 MS9 0.8682
474 F06 0.8679
475 7A2 0.8678
476 1PS 0.8673
477 J4K 0.8673
478 657 0.8673
479 GLY GLY GLY 0.8673
480 NBB 0.8671
481 40F 0.8670
482 8SZ 0.8669
483 AES 0.8665
484 I4B 0.8662
485 AMR 0.8661
486 A7H 0.8661
487 263 0.8660
488 C0H 0.8660
489 SWX 0.8660
490 NGA 0.8659
491 MJ5 0.8659
492 THU 0.8658
493 2QC 0.8658
494 LL2 0.8658
495 2HC 0.8657
496 IVL 0.8657
497 RKV 0.8656
498 XQI 0.8651
499 TX4 0.8650
500 HJH 0.8650
501 268 0.8649
502 2B4 0.8646
503 4I8 0.8646
504 327 0.8645
505 P9E 0.8645
506 FEH 0.8644
507 4NM 0.8644
508 TZF 0.8643
509 NVU 0.8640
510 YRL 0.8640
511 HL5 0.8639
512 K6V 0.8638
513 CK1 0.8638
514 TSR 0.8637
515 4AF 0.8633
516 4XF 0.8631
517 RP3 0.8630
518 TEG 0.8627
519 GOJ 0.8626
520 ABF 0.8622
521 JVN 0.8621
522 0V5 0.8621
523 MLZ 0.8620
524 N4E 0.8619
525 IXW 0.8618
526 BSA 0.8618
527 9UL 0.8617
528 363 0.8617
529 XXP 0.8617
530 848 0.8616
531 5VL 0.8613
532 M45 0.8612
533 DCZ 0.8612
534 54Z 0.8612
535 DTR 0.8609
536 SKF 0.8607
537 D2G 0.8605
538 0BP 0.8605
539 0L1 0.8603
540 NCD 0.8602
541 FWD 0.8601
542 NNH 0.8600
543 3TC 0.8594
544 CWD 0.8593
545 ATH 0.8592
546 JAH 0.8588
547 6JN 0.8588
548 5OO 0.8585
549 NWH 0.8583
550 SYE 0.8578
551 NK5 0.8578
552 ZZ2 0.8576
553 LTL 0.8574
554 MPK 0.8572
555 TB8 0.8571
556 LT1 0.8570
557 X6P 0.8564
558 78U 0.8562
559 9NB 0.8558
560 2ED 0.8556
561 J9Q 0.8555
562 M3H 0.8549
563 M2E 0.8548
564 EFF 0.8544
565 IPE 0.8539
566 VFG 0.8537
567 N8Z 0.8530
568 2V0 0.8528
569 GO8 0.8526
570 PEQ 0.8525
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QJN; Ligand: KDG; 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: 2qjn.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2QJN; Ligand: KDG; 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: 2qjn.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2QJN; Ligand: KDG; 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: 2qjn.bio3) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2QJN; Ligand: KDG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2qjn.bio3) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2QJN; Ligand: KDG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2qjn.bio3) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2QJN; Ligand: KDG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2qjn.bio3) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2QJN; Ligand: KDG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2qjn.bio3) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2QJN; Ligand: KDG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2qjn.bio3) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 2QJN; Ligand: KDG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 2qjn.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 2QJN; Ligand: KDG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 2qjn.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 2QJN; Ligand: KDG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 2qjn.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 2QJN; Ligand: KDG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 2qjn.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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