Receptor
PDB id Resolution Class Description Source Keywords
1TZM 2.08 Å EC: 3.5.99.7 CRYSTAL STRUCTURE OF ACC DEAMINASE COMPLEXED WITH SUBSTRATE CHLORO-D-ALANINE PSEUDOMONAS SP. ACCD COMPLEX CRYSTAL PLP SUBSTRATE HYDROLASE
Ref.: STRUCTURAL ANALYSIS OF PSEUDOMONAS 1-AMINOCYCLOPROPANE-1-CARBOXYLATE DEAMINASE COMPLEX INSIGHT INTO THE MECHANISM OF A UNIQUE PYRIDOXAL-5'-PHOSPHATE DEPENDENT CYCLOPROPANE RING-REACTION BIOCHEMISTRY V. 43 13328 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C2N A:501;
C:502;
 Valid;
Valid;
 none;
none;
 submit data
123.538 C3 H6 Cl N O2 C([C@...
PLP B:401;
D:401;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
247.142 C8 H10 N O6 P Cc1c(...
PLP NAK A:401;
C:401;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
n/a n/a
SO4 B:701;
D:702;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TZJ 1.99 Å EC: 3.5.99.7 CRYSTAL STRUCTURE OF 1-AMINOCYCLOPROPANE-1-CARBOXYLATE DEAMI COMPLEXED WITH D-VINYL GLYCINE PSEUDOMONAS SP. ACCD SUBSTRATE PLP CRYSTAL COMPLEX HYDROLASE
Ref.: STRUCTURAL ANALYSIS OF PSEUDOMONAS 1-AMINOCYCLOPROPANE-1-CARBOXYLATE DEAMINASE COMPLEX INSIGHT INTO THE MECHANISM OF A UNIQUE PYRIDOXAL-5'-PHOSPHATE DEPENDENT CYCLOPROPANE RING-REACTION BIOCHEMISTRY V. 43 13328 2004
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1TZK - 2KT C4 H6 O3 CCC(=O)C(=....
2 1TZJ - A3B C4 H7 N O2 C=C[C@H](C....
3 1TZM - C2N C3 H6 Cl N O2 C([C@H](C(....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1J0E - 1AC C4 H7 N O2 C1CC1(C(=O....
2 1J0D - 5PA C12 H17 N2 O7 P Cc1c(c(c(c....
3 1TZK - 2KT C4 H6 O3 CCC(=O)C(=....
4 1TZJ - A3B C4 H7 N O2 C=C[C@H](C....
5 1TZM - C2N C3 H6 Cl N O2 C([C@H](C(....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1J0E - 1AC C4 H7 N O2 C1CC1(C(=O....
2 1J0D - 5PA C12 H17 N2 O7 P Cc1c(c(c(c....
3 1TZK - 2KT C4 H6 O3 CCC(=O)C(=....
4 1TZJ - A3B C4 H7 N O2 C=C[C@H](C....
5 1TZM - C2N C3 H6 Cl N O2 C([C@H](C(....
6 4D99 - SER C3 H7 N O3 C([C@@H](C....
7 4D9E - LCS C11 H14 N3 O7 P Cc1c(c(c(c....
8 4D97 - DSN C3 H7 N O3 C([C@H](C(....
9 4D96 - 5PA C12 H17 N2 O7 P Cc1c(c(c(c....
10 4D9C - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
11 4D9B - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: C2N; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 C2N 1 1
2 SER 0.571429 0.730769
3 2RA 0.571429 0.703704
4 ABA 0.571429 0.782609
5 DBB 0.571429 0.782609
6 DSN 0.571429 0.730769
7 CYS 0.545455 0.791667
8 DCY 0.545455 0.791667
9 ASP 0.521739 0.666667
10 DAS 0.521739 0.666667
11 HSE 0.5 0.655172
12 DAB 0.5 0.678571
13 LEU 0.48 0.72
14 AS2 0.48 0.72
15 HCS 0.48 0.730769
16 API 0.48 0.642857
17 NVA 0.48 0.692308
18 CSS 0.461538 0.703704
19 HL5 0.448276 0.703704
20 DGL 0.444444 0.666667
21 GGL 0.444444 0.666667
22 GLU 0.444444 0.666667
23 GLN 0.444444 0.6
24 DGN 0.444444 0.6
25 ORN 0.428571 0.703704
26 DAL 0.428571 0.636364
27 ALA 0.428571 0.636364
28 NLE 0.413793 0.642857
29 ONL 0.413793 0.6
30 11C 0.4 0.642857
31 DLY 0.4 0.678571
32 MET 0.4 0.633333
33 MSE 0.4 0.612903
34 UN1 0.4 0.642857
35 MED 0.4 0.633333
Similar Ligands (3D)
Ligand no: 1; Ligand: C2N; Similar ligands found: 432
No: Ligand Similarity coefficient
1 A3B 1.0000
2 KG7 0.9989
3 2KT 0.9969
4 3PY 0.9907
5 HIU 0.9890
6 DGY 0.9869
7 03W 0.9855
8 THR 0.9808
9 DE2 0.9801
10 LAC 0.9761
11 HGY 0.9734
12 DXX 0.9724
13 SMB 0.9696
14 ITU 0.9666
15 2OP 0.9649
16 9YL 0.9645
17 9X7 0.9643
18 ALQ 0.9608
19 OXL 0.9605
20 PYR 0.9599
21 1AC 0.9569
22 OXM 0.9564
23 BUA 0.9563
24 HUI 0.9562
25 39J 0.9560
26 BAL 0.9560
27 HBR 0.9535
28 23W 0.9532
29 2HA 0.9524
30 SSN 0.9510
31 BUB 0.9501
32 HBS 0.9490
33 NVI 0.9475
34 PYM 0.9474
35 OXD 0.9471
36 BUO 0.9470
37 VAL 0.9469
38 MLI 0.9468
39 MLA 0.9468
40 LER 0.9448
41 MRY 0.9447
42 GXV 0.9439
43 MEU 0.9437
44 3OH 0.9435
45 D2P 0.9433
46 TF4 0.9427
47 3GR 0.9420
48 NIS 0.9412
49 GOL 0.9411
50 MB3 0.9406
51 TAY 0.9405
52 DMG 0.9403
53 BMD 0.9397
54 BAE 0.9395
55 SYN 0.9382
56 MTG 0.9382
57 AKB 0.9381
58 SGL 0.9370
59 BU4 0.9366
60 AAE 0.9362
61 MMZ 0.9362
62 C5J 0.9356
63 NAK 0.9355
64 1SP 0.9354
65 DCD 0.9354
66 SAR 0.9353
67 PPF 0.9346
68 DTU 0.9342
69 HV2 0.9341
70 SLP 0.9338
71 IPH 0.9335
72 KIV 0.9320
73 IVA 0.9317
74 DTL 0.9310
75 2PC 0.9309
76 FPI 0.9308
77 AMC 0.9305
78 MAE 0.9304
79 PUT 0.9303
80 HBX 0.9297
81 IHG 0.9295
82 LEA 0.9294
83 AOA 0.9293
84 CHT 0.9293
85 CEJ 0.9292
86 BVG 0.9289
87 HAI 0.9287
88 CXL 0.9287
89 CYH 0.9284
90 4HA 0.9280
91 ETX 0.9276
92 69O 0.9275
93 BUQ 0.9274
94 BML 0.9274
95 KSW 0.9270
96 FW5 0.9267
97 BVC 0.9265
98 XAP 0.9264
99 192 0.9259
100 ATQ 0.9258
101 HDA 0.9256
102 ABN 0.9255
103 ALO 0.9255
104 E60 0.9255
105 2IM 0.9253
106 1MR 0.9251
107 PRI 0.9247
108 PRS 0.9246
109 3BB 0.9246
110 4CH 0.9243
111 NBN 0.9240
112 HGQ 0.9237
113 MAK 0.9232
114 3HL 0.9229
115 282 0.9226
116 PE9 0.9222
117 HVQ 0.9222
118 SMV 0.9219
119 FJO 0.9216
120 CRS 0.9214
121 MTD 0.9213
122 ODV 0.9211
123 4MV 0.9210
124 MZ0 0.9209
125 URA 0.9203
126 TFB 0.9201
127 ICN 0.9198
128 93B 0.9198
129 280 0.9196
130 3HR 0.9193
131 MLM 0.9184
132 SIN 0.9179
133 BAQ 0.9177
134 4JU 0.9172
135 MZW 0.9168
136 ABU 0.9167
137 MSF 0.9164
138 HSL 0.9164
139 4XX 0.9161
140 GXE 0.9157
141 PRO 0.9154
142 PAE 0.9150
143 2HE 0.9149
144 ETM 0.9149
145 A2Q 0.9147
146 BEW 0.9146
147 26D 0.9144
148 BXO 0.9143
149 R2B 0.9142
150 R1X 0.9142
151 P2D 0.9141
152 1DU 0.9138
153 6SP 0.9138
154 0R0 0.9125
155 DTT 0.9121
156 4AX 0.9118
157 HSM 0.9115
158 EDG 0.9107
159 AML 0.9105
160 APY 0.9104
161 HZP 0.9099
162 HGW 0.9097
163 XPO 0.9092
164 HHN 0.9087
165 NMG 0.9085
166 CP 0.9082
167 1CB 0.9082
168 HPY 0.9082
169 IMR 0.9081
170 40O 0.9080
171 HLT 0.9078
172 HX2 0.9076
173 286 0.9076
174 3SS 0.9073
175 7EX 0.9073
176 V1L 0.9071
177 TMZ 0.9071
178 ETF 0.9071
179 DCL 0.9069
180 2MH 0.9069
181 IPU 0.9068
182 TTO 0.9068
183 EGD 0.9067
184 1AB 0.9066
185 25T 0.9065
186 B24 0.9063
187 H95 0.9062
188 HYN 0.9062
189 3ZQ 0.9061
190 GBL 0.9061
191 PYZ 0.9060
192 OHG 0.9060
193 TP5 0.9059
194 PYC 0.9058
195 NBE 0.9055
196 5Y9 0.9054
197 TZC 0.9053
198 ASN 0.9050
199 1DH 0.9043
200 BTL 0.9042
201 DPR 0.9041
202 24T 0.9039
203 PIH 0.9037
204 RSF 0.9036
205 IDH 0.9034
206 JBN 0.9033
207 MMU 0.9032
208 MBN 0.9032
209 L60 0.9026
210 F3V 0.9023
211 PYJ 0.9022
212 PPI 0.9018
213 COM 0.9016
214 284 0.9010
215 POA 0.9008
216 8CL 0.9008
217 WTZ 0.9006
218 TAR 0.9004
219 AC5 0.9002
220 9CL 0.9002
221 QFH 0.9000
222 273 0.8999
223 WOT 0.8996
224 DUC 0.8992
225 278 0.8989
226 HSW 0.8986
227 OAA 0.8986
228 TZE 0.8984
229 3AP 0.8981
230 XIX 0.8979
231 MLT 0.8979
232 9TY 0.8978
233 DSS 0.8977
234 GOA 0.8976
235 H3M 0.8974
236 285 0.8974
237 GAG 0.8974
238 4AP 0.8972
239 FMS 0.8970
240 2EZ 0.8968
241 GG6 0.8966
242 C21 0.8966
243 ITN 0.8965
244 FOA 0.8965
245 2AP 0.8964
246 TEO 0.8963
247 GLY 0.8963
248 4SD 0.8962
249 FAH 0.8960
250 4HS 0.8960
251 TMT 0.8958
252 NK 0.8957
253 GLV 0.8955
254 BRP 0.8951
255 HAE 0.8950
256 LGA 0.8949
257 DMI 0.8948
258 TAU 0.8947
259 PY7 0.8944
260 VSO 0.8942
261 2DR 0.8941
262 IOM 0.8940
263 AMT 0.8940
264 BYZ 0.8938
265 HVK 0.8937
266 UY7 0.8936
267 THE 0.8936
268 MMQ 0.8935
269 2A3 0.8935
270 51F 0.8934
271 NCA 0.8933
272 23B 0.8933
273 HHQ 0.8932
274 3MT 0.8932
275 FLA 0.8931
276 HY3 0.8928
277 YCP 0.8926
278 9PO 0.8923
279 DTI 0.8921
280 CIZ 0.8920
281 CNH 0.8917
282 HRZ 0.8916
283 4MZ 0.8915
284 ILE 0.8915
285 ROR 0.8915
286 J1Z 0.8914
287 4H2 0.8912
288 PYF 0.8912
289 VAH 0.8909
290 EFS 0.8907
291 LDU 0.8907
292 JZ6 0.8906
293 6X8 0.8905
294 9SB 0.8904
295 RCO 0.8903
296 R3W 0.8902
297 3TR 0.8900
298 M3T 0.8898
299 ES3 0.8897
300 5AC 0.8896
301 8X3 0.8895
302 T2C 0.8895
303 2MZ 0.8895
304 AHR 0.8895
305 R8A 0.8895
306 3ZS 0.8894
307 OPE 0.8893
308 BEN 0.8892
309 FUM 0.8891
310 4JN 0.8891
311 FPY 0.8891
312 ECE 0.8890
313 ATO 0.8890
314 COI 0.8887
315 FUB 0.8883
316 61G 0.8882
317 FCN 0.8880
318 NIE 0.8879
319 UYA 0.8878
320 3CH 0.8877
321 8FH 0.8876
322 4HO 0.8876
323 9A4 0.8875
324 60P 0.8875
325 LG4 0.8873
326 DZZ 0.8873
327 98J 0.8873
328 AKR 0.8872
329 OXE 0.8869
330 5KX 0.8866
331 B3R 0.8866
332 2CH 0.8866
333 IOL 0.8865
334 F50 0.8865
335 1MZ 0.8864
336 CP2 0.8863
337 JZ5 0.8862
338 40E 0.8862
339 BEZ 0.8862
340 5MP 0.8861
341 TB0 0.8861
342 7VD 0.8861
343 CRN 0.8860
344 HVB 0.8860
345 VX 0.8859
346 3CL 0.8859
347 LG5 0.8859
348 4DX 0.8857
349 HEW 0.8854
350 LMR 0.8854
351 PCR 0.8852
352 BVF 0.8847
353 938 0.8847
354 265 0.8846
355 HTS 0.8842
356 BAM 0.8842
357 TZZ 0.8840
358 NXA 0.8836
359 HOW 0.8835
360 ICC 0.8833
361 TAN 0.8833
362 CRD 0.8832
363 CIG 0.8829
364 NIO 0.8828
365 HYP 0.8825
366 LG3 0.8825
367 PCA 0.8825
368 HQE 0.8824
369 KOJ 0.8823
370 CYT 0.8821
371 BP9 0.8821
372 2CO 0.8819
373 FQI 0.8818
374 JZ1 0.8818
375 PZA 0.8817
376 IQ0 0.8817
377 XBT 0.8814
378 6PC 0.8812
379 PXY 0.8811
380 BXA 0.8800
381 DYA 0.8800
382 25R 0.8795
383 PLQ 0.8795
384 TB6 0.8792
385 P7I 0.8791
386 MR3 0.8790
387 OXQ 0.8789
388 2AI 0.8786
389 GBD 0.8785
390 RIB 0.8784
391 CMS 0.8781
392 8GF 0.8780
393 YAN 0.8779
394 BDR 0.8779
395 QSC 0.8778
396 PXO 0.8775
397 L89 0.8775
398 3SY 0.8769
399 FPN 0.8767
400 DA1 0.8766
401 MRZ 0.8765
402 NCM 0.8764
403 SS2 0.8762
404 93Q 0.8753
405 UGC 0.8741
406 CXF 0.8739
407 S0H 0.8735
408 4XR 0.8729
409 2A1 0.8725
410 TSZ 0.8725
411 O7U 0.8718
412 JAB 0.8717
413 YHO 0.8717
414 PGA 0.8697
415 Z6J 0.8686
416 1BP 0.8685
417 1DQ 0.8677
418 EHM 0.8656
419 M58 0.8654
420 TLA 0.8647
421 BNS 0.8646
422 AGU 0.8641
423 PAF 0.8636
424 XYS 0.8609
425 NMU 0.8608
426 TCV 0.8605
427 I2M 0.8604
428 MGX 0.8595
429 ZBT 0.8579
430 NHY 0.8576
431 IT2 0.8547
432 PEL 0.8542
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TZJ; Ligand: A3B; 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: 1tzj.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1TZJ; Ligand: A3B; 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: 1tzj.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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