Receptor
PDB id Resolution Class Description Source Keywords
1KKR 2.1 Å EC: 4.3.1.2 CRYSTAL STRUCTURE OF CITROBACTER AMALONATICUS METHYLASPARTAT LYASE CONTAINING (2S,3S)-3-METHYLASPARTIC ACID CITROBACTER AMALONATICUS METHYLASPARTATE AMMONIA LYASE ENOLASE SUPERFAMILY TIM BARRSUBSTRATE COMPLEX LYASE
Ref.: INSIGHTS INTO ENZYME EVOLUTION REVEALED BY THE STRU METHYLASPARTATE AMMONIA LYASE. STRUCTURE V. 10 105 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2AS A:800;
A:801;
 Valid;
Valid;
 none;
none;
 submit data
147.129 C5 H9 N O4 C[C@H...
MG A:501;
B:501;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KKR 2.1 Å EC: 4.3.1.2 CRYSTAL STRUCTURE OF CITROBACTER AMALONATICUS METHYLASPARTAT LYASE CONTAINING (2S,3S)-3-METHYLASPARTIC ACID CITROBACTER AMALONATICUS METHYLASPARTATE AMMONIA LYASE ENOLASE SUPERFAMILY TIM BARRSUBSTRATE COMPLEX LYASE
Ref.: INSIGHTS INTO ENZYME EVOLUTION REVEALED BY THE STRU METHYLASPARTATE AMMONIA LYASE. STRUCTURE V. 10 105 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1KKR - 2AS C5 H9 N O4 C[C@H]([C]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1KKR - 2AS C5 H9 N O4 C[C@H]([C]....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1KKR - 2AS C5 H9 N O4 C[C@H]([C]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2AS; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2AS 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 2AS; Similar ligands found: 630
No: Ligand Similarity coefficient
1 TAR 1.0000
2 HIO 0.9860
3 AHB 0.9784
4 SRT 0.9676
5 THE 0.9639
6 ASP 0.9622
7 ASN 0.9601
8 LMR 0.9599
9 MLT 0.9527
10 OAA 0.9515
11 2IT 0.9505
12 DGL 0.9505
13 IOM 0.9486
14 VAH 0.9453
15 XUL 0.9434
16 QY9 0.9430
17 GLN 0.9409
18 AKG 0.9408
19 GLU 0.9401
20 ITN 0.9385
21 TLA 0.9385
22 PEP 0.9385
23 DAL DAL 0.9375
24 XLS 0.9354
25 5FX 0.9348
26 2FT 0.9345
27 LEU 0.9336
28 SKJ 0.9335
29 CIZ 0.9327
30 OAF 0.9322
31 2HG 0.9318
32 8EZ 0.9313
33 JYD 0.9309
34 URQ 0.9305
35 SEJ 0.9304
36 QFH 0.9297
37 CRN 0.9290
38 CMS 0.9285
39 PGA 0.9279
40 SOL 0.9274
41 SOR 0.9273
42 DYA 0.9272
43 AC5 0.9270
44 FUD 0.9263
45 SNE 0.9260
46 2CO 0.9252
47 RBL 0.9251
48 RSO 0.9237
49 SD4 0.9232
50 KPL 0.9230
51 XYL 0.9229
52 PAF 0.9228
53 R9S 0.9227
54 7N0 0.9224
55 2RH 0.9220
56 40E 0.9218
57 COI 0.9217
58 TMH 0.9216
59 SIN 0.9214
60 ILE 0.9213
61 AL0 0.9207
62 98J 0.9200
63 9X7 0.9198
64 UGC 0.9188
65 6M4 0.9187
66 GLO 0.9185
67 449 0.9184
68 IZC 0.9184
69 EHM 0.9183
70 23W 0.9179
71 9X6 0.9176
72 3SL 0.9172
73 UYA 0.9158
74 0V5 0.9158
75 HL5 0.9155
76 GGL 0.9153
77 NXA 0.9151
78 TEO 0.9148
79 FUM 0.9142
80 34V 0.9140
81 3PG 0.9140
82 ORN 0.9139
83 PEQ 0.9136
84 3LR 0.9136
85 DAS 0.9135
86 PZI 0.9131
87 6JN 0.9130
88 HYP 0.9129
89 9J3 0.9127
90 HHA 0.9126
91 NLE 0.9126
92 PCA 0.9125
93 MET 0.9123
94 DCL 0.9122
95 RNT 0.9120
96 HZP 0.9113
97 PPR 0.9110
98 AHR 0.9110
99 GZ3 0.9108
100 IFL 0.9105
101 9YL 0.9105
102 SKG 0.9097
103 ONL 0.9096
104 HYA 0.9095
105 3HG 0.9094
106 MTL 0.9094
107 RUJ 0.9093
108 PZA 0.9093
109 LPK 0.9089
110 RIP 0.9087
111 HSE 0.9087
112 QDK 0.9083
113 GUA 0.9078
114 5DI 0.9077
115 HX2 0.9076
116 THR 0.9075
117 3BU 0.9074
118 AC6 0.9074
119 FA1 0.9073
120 DAB 0.9069
121 VAL 0.9069
122 DMV 0.9067
123 6PC 0.9067
124 X1S 0.9066
125 MRY 0.9066
126 LDU 0.9066
127 ALA ALA 0.9061
128 MLE 0.9059
129 1DQ 0.9058
130 CXF 0.9058
131 PBC 0.9056
132 IXW 0.9055
133 NVA 0.9055
134 SJ5 0.9055
135 DTL 0.9054
136 MEV 0.9053
137 BHO 0.9052
138 YCP 0.9051
139 BNS 0.9050
140 DPF 0.9050
141 PAC 0.9049
142 ROR 0.9048
143 IFM 0.9046
144 RB0 0.9045
145 RB5 0.9045
146 IP0 0.9044
147 BEZ 0.9043
148 JZ5 0.9042
149 51F 0.9042
150 ISZ 0.9040
151 GLY GLY 0.9040
152 KIV 0.9038
153 BEN 0.9037
154 3SY 0.9037
155 SMN 0.9036
156 VNJ 0.9035
157 UY7 0.9033
158 3MF 0.9032
159 PRO 0.9030
160 I2M 0.9030
161 13P 0.9029
162 SS2 0.9027
163 9RW 0.9026
164 HY1 0.9026
165 GIF 0.9025
166 AGK 0.9025
167 F9P 0.9024
168 GLL 0.9024
169 NIO 0.9023
170 3PP 0.9023
171 RUU 0.9022
172 BAM 0.9021
173 PMB 0.9020
174 FUF 0.9018
175 M4T 0.9018
176 4MV 0.9017
177 NMG 0.9016
178 PAE 0.9015
179 SHF 0.9014
180 5RG 0.9013
181 MED 0.9013
182 DHS 0.9012
183 R67 0.9012
184 3OC 0.9011
185 NTN 0.9009
186 NPO 0.9007
187 NCA 0.9007
188 69O 0.9006
189 MUC 0.9005
190 1P3 0.9005
191 WTZ 0.9005
192 SS1 0.9003
193 MAE 0.9002
194 TFB 0.9001
195 23B 0.9001
196 SPV 0.8999
197 XM0 0.8999
198 R9M 0.8996
199 ICF 0.8995
200 F05 0.8994
201 OXZ 0.8992
202 FQI 0.8990
203 SAL 0.8990
204 PHB 0.8986
205 UNU 0.8986
206 MRZ 0.8986
207 RAT 0.8985
208 8EW 0.8985
209 717 0.8985
210 PSJ 0.8983
211 FLA 0.8981
212 8OZ 0.8981
213 EDG 0.8980
214 ARB 0.8977
215 1DV 0.8976
216 271 0.8974
217 7WG 0.8973
218 RMN 0.8972
219 5AC 0.8971
220 BE2 0.8970
221 SEP 0.8970
222 K6H 0.8969
223 KMT 0.8968
224 NBZ 0.8968
225 IQ0 0.8968
226 FBJ 0.8967
227 LFC 0.8967
228 7A8 0.8967
229 GG6 0.8965
230 GRO 0.8964
231 LER 0.8963
232 JZ7 0.8963
233 N6C 0.8961
234 AOS 0.8961
235 KMH 0.8960
236 173 0.8956
237 FB2 0.8956
238 HDH 0.8955
239 2LP 0.8952
240 RNS 0.8952
241 FEH 0.8951
242 4CS 0.8950
243 HIS 0.8950
244 VGL 0.8949
245 FPY 0.8948
246 192 0.8946
247 IT2 0.8943
248 6LW 0.8942
249 NK2 0.8940
250 MAN 0.8939
251 4XR 0.8939
252 3U4 0.8938
253 PAH 0.8937
254 URS 0.8937
255 FB1 0.8936
256 AKB 0.8932
257 RHU 0.8931
258 TAG 0.8930
259 QSC 0.8929
260 GAG 0.8927
261 2PG 0.8926
262 XSP 0.8926
263 DMJ 0.8925
264 LRH 0.8925
265 HDA 0.8924
266 2PC 0.8922
267 DFB 0.8922
268 URP 0.8921
269 M58 0.8920
270 HCS 0.8920
271 I1E 0.8919
272 AFR 0.8918
273 5HY 0.8917
274 2AL 0.8917
275 1DU 0.8917
276 SPA 0.8916
277 GP9 0.8913
278 CFI 0.8913
279 PLU 0.8912
280 PEL 0.8912
281 3NT 0.8911
282 FBM 0.8910
283 NIZ 0.8910
284 NOJ 0.8910
285 T2C 0.8909
286 MAH 0.8908
287 PAB 0.8908
288 JKE 0.8907
289 AG2 0.8907
290 FSG 0.8906
291 8GC 0.8902
292 GAB 0.8902
293 1CO 0.8900
294 TZE 0.8900
295 1SP 0.8899
296 GLC 0.8898
297 PEA 0.8897
298 FBV 0.8894
299 MZW 0.8891
300 BP9 0.8891
301 1WD 0.8890
302 IHG 0.8889
303 3V4 0.8889
304 ES6 0.8889
305 1AB 0.8889
306 DHB 0.8888
307 YHO 0.8888
308 4FA 0.8887
309 OEM 0.8887
310 SC2 0.8886
311 AC0 0.8886
312 51R 0.8884
313 PPV 0.8884
314 MSE 0.8882
315 SMV 0.8882
316 BCU 0.8880
317 SYC 0.8880
318 G3H 0.8880
319 G3P 0.8880
320 ARW 0.8879
321 P72 0.8879
322 1Y6 0.8879
323 53C 0.8879
324 LNO 0.8879
325 GYE 0.8878
326 NCT 0.8878
327 I3A 0.8877
328 ALO 0.8877
329 41K 0.8877
330 1GP 0.8877
331 KOJ 0.8874
332 TSU 0.8873
333 GAL 0.8872
334 MXN 0.8871
335 J9T 0.8870
336 MYJ 0.8869
337 1SA 0.8869
338 PGH 0.8866
339 273 0.8866
340 HBA 0.8866
341 S0H 0.8865
342 ZBT 0.8865
343 TZL 0.8865
344 OVV 0.8863
345 3HB 0.8862
346 TIU 0.8862
347 HSO 0.8861
348 24B 0.8858
349 CP 0.8857
350 7VD 0.8853
351 ASC 0.8853
352 LLQ 0.8853
353 911 0.8853
354 DQA 0.8852
355 ACH 0.8851
356 BGC 0.8851
357 ZXD 0.8850
358 C21 0.8849
359 1LN 0.8849
360 93K 0.8849
361 23J 0.8844
362 0OC 0.8841
363 2TQ 0.8840
364 3AB 0.8840
365 I4B 0.8839
366 P9P 0.8839
367 FCR 0.8838
368 FUB 0.8835
369 SYM 0.8834
370 MPD 0.8833
371 54G 0.8833
372 M6W 0.8829
373 KDF 0.8828
374 DGJ 0.8828
375 FOA 0.8828
376 BZX 0.8828
377 54D 0.8826
378 MNN 0.8826
379 PBZ 0.8825
380 GCO 0.8824
381 GBN 0.8823
382 OK7 0.8823
383 GZL 0.8822
384 JBN 0.8822
385 K34 0.8822
386 XBT 0.8821
387 HY3 0.8820
388 KTA 0.8820
389 GJZ 0.8817
390 PBE 0.8816
391 FBA 0.8816
392 G2H 0.8816
393 G8M 0.8815
394 PCT 0.8814
395 TP5 0.8812
396 PRS 0.8812
397 6AI 0.8810
398 60P 0.8810
399 BE7 0.8809
400 MEQ 0.8808
401 9SE 0.8808
402 FYU 0.8808
403 INO 0.8807
404 92K 0.8807
405 4SV 0.8806
406 RBJ 0.8806
407 FA3 0.8805
408 Q07 0.8804
409 OXQ 0.8804
410 JZ4 0.8804
411 5M0 0.8803
412 OGA 0.8803
413 R1X 0.8803
414 1DJ 0.8803
415 2K4 0.8803
416 SF6 0.8801
417 DYT 0.8800
418 GTQ 0.8798
419 T9G 0.8796
420 HBD 0.8796
421 N4B 0.8795
422 BDF 0.8794
423 NK 0.8793
424 286 0.8792
425 DBH 0.8792
426 OHG 0.8792
427 DII 0.8791
428 DBX 0.8791
429 ICB 0.8790
430 XRG 0.8790
431 TZC 0.8790
432 6NA 0.8789
433 3SK 0.8788
434 H76 0.8788
435 F60 0.8787
436 CEE 0.8785
437 DTU 0.8785
438 5HN 0.8784
439 ABN 0.8782
440 BNF 0.8781
441 R2B 0.8781
442 DXX 0.8781
443 TPA 0.8779
444 14J 0.8779
445 BDP 0.8777
446 14O 0.8776
447 IMR 0.8774
448 K7M 0.8773
449 OTR 0.8773
450 GBD 0.8773
451 FAN 0.8773
452 KVP 0.8771
453 5H1 0.8771
454 AEG 0.8771
455 SYN 0.8770
456 3YP 0.8769
457 6CS 0.8767
458 4VP 0.8766
459 QSB 0.8764
460 MZT 0.8763
461 WCE 0.8763
462 ASO 0.8762
463 4JL 0.8761
464 MAK 0.8761
465 G2F 0.8760
466 CN0 0.8760
467 RM1 0.8759
468 C2A 0.8759
469 APG 0.8759
470 SOE 0.8758
471 POP 0.8757
472 FBW 0.8756
473 MLI 0.8755
474 HSM 0.8755
475 APY 0.8754
476 PYJ 0.8754
477 H95 0.8753
478 Z6J 0.8753
479 ODV 0.8751
480 9TY 0.8751
481 SAN 0.8751
482 IF7 0.8750
483 4MA 0.8749
484 HBX 0.8749
485 3BZ 0.8749
486 IT9 0.8748
487 TB6 0.8748
488 A09 0.8745
489 5MI 0.8745
490 AMH 0.8743
491 5NU 0.8742
492 LCN 0.8741
493 FPI 0.8741
494 FAC 0.8740
495 SAT 0.8737
496 Z82 0.8736
497 2XX 0.8735
498 9TZ 0.8734
499 CIT 0.8733
500 4P5 0.8733
501 PHU 0.8732
502 DS0 0.8732
503 ABU 0.8731
504 BZ3 0.8731
505 CSS 0.8731
506 3HA 0.8730
507 LFR 0.8729
508 7WV 0.8727
509 AMC 0.8726
510 B24 0.8725
511 JZ9 0.8725
512 DOB 0.8724
513 BSX 0.8723
514 MLA 0.8722
515 SKM 0.8722
516 4NC 0.8718
517 HHH 0.8716
518 HCI 0.8715
519 282 0.8714
520 LEA 0.8712
521 9TW 0.8712
522 XCZ 0.8711
523 5XB 0.8710
524 A3M 0.8709
525 PYC 0.8704
526 3FH 0.8704
527 3M0 0.8701
528 ICN 0.8701
529 IPM 0.8697
530 SHA 0.8696
531 PRZ 0.8694
532 SER 0.8694
533 OPE 0.8694
534 3R9 0.8694
535 FA0 0.8693
536 NBE 0.8693
537 EYK 0.8693
538 C2B 0.8692
539 5CU 0.8692
540 3F0 0.8691
541 8K2 0.8690
542 ISD 0.8689
543 BHA 0.8686
544 SW7 0.8686
545 HMS 0.8685
546 EKZ 0.8682
547 PMF 0.8682
548 AH8 0.8681
549 RIB 0.8680
550 HPS 0.8679
551 A3B 0.8678
552 5OB 0.8677
553 SSN 0.8672
554 NK1 0.8669
555 QIC 0.8669
556 IFP 0.8667
557 NMJ 0.8666
558 B3U 0.8665
559 PKU 0.8661
560 4M0 0.8658
561 4RW 0.8658
562 X0V 0.8657
563 4NG 0.8656
564 5NI 0.8655
565 9CL 0.8655
566 NOY 0.8655
567 IPB 0.8654
568 DQY 0.8654
569 9EW 0.8653
570 152 0.8652
571 8S0 0.8651
572 4HP 0.8650
573 JLZ 0.8649
574 6M9 0.8648
575 826 0.8647
576 2HO 0.8647
577 069 0.8644
578 ZZT 0.8642
579 FLC 0.8641
580 G4D 0.8640
581 H62 0.8639
582 SX1 0.8639
583 HMH 0.8637
584 DPR 0.8635
585 HMU 0.8635
586 2CL 0.8633
587 AX7 0.8633
588 5MK 0.8628
589 XX2 0.8626
590 K5W 0.8625
591 FBS 0.8624
592 OHP 0.8622
593 WOT 0.8620
594 2DR 0.8619
595 3C4 0.8618
596 TYL 0.8616
597 NNO 0.8614
598 32O 0.8614
599 GLF 0.8612
600 1DW 0.8611
601 MR1 0.8608
602 AAS 0.8607
603 FHB 0.8597
604 4A3 0.8597
605 3HM 0.8595
606 DSN 0.8594
607 4J8 0.8589
608 1F1 0.8588
609 2KT 0.8588
610 E7Z 0.8587
611 SYG 0.8586
612 4JT 0.8585
613 1AL 0.8581
614 C5J 0.8580
615 IND 0.8572
616 0RW 0.8572
617 1P8 0.8572
618 2MH 0.8567
619 AI2 0.8563
620 TH7 0.8560
621 PIS 0.8554
622 GZQ 0.8553
623 DIG 0.8548
624 9RH 0.8547
625 ADA 0.8547
626 2ZM 0.8546
627 MLM 0.8542
628 6NT 0.8538
629 LZ1 0.8530
630 3HP 0.8522
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KKR; Ligand: 2AS; 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: 1kkr.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1KKR; Ligand: 2AS; 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: 1kkr.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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