Receptor
PDB id Resolution Class Description Source Keywords
1NX4 2.4 Å EC: 7.-.-.- THE CRYSTAL STRUCTURE OF CARBAPENEM SYNTHASE (CARC) PECTOBACTERIUM CAROTOVORUM JELLY ROLL UNKNOWN FUNCTION
Ref.: CRYSTAL STRUCTURE OF CARBAPENEM SYNTHASE (CARC). J.BIOL.CHEM. V. 278 20843 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AKG A:280;
B:281;
C:282;
Valid;
Valid;
Valid;
none;
none;
none;
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146.098 C5 H6 O5 C(CC(...
FE A:300;
B:300;
C:300;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
55.845 Fe [Fe+3...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NX4 2.4 Å EC: 7.-.-.- THE CRYSTAL STRUCTURE OF CARBAPENEM SYNTHASE (CARC) PECTOBACTERIUM CAROTOVORUM JELLY ROLL UNKNOWN FUNCTION
Ref.: CRYSTAL STRUCTURE OF CARBAPENEM SYNTHASE (CARC). J.BIOL.CHEM. V. 278 20843 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 1NX4 - AKG C5 H6 O5 C(CC(=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 217 families.
1 1NX4 - AKG C5 H6 O5 C(CC(=O)O)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 1NX4 - AKG C5 H6 O5 C(CC(=O)O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AKG; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 AKG 1 1
2 OOG 0.5 0.947368
3 69O 0.458333 0.714286
4 2IT 0.423077 0.615385
5 SHF 0.416667 0.666667
6 3PY 0.409091 0.652174
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NX4; Ligand: AKG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1nx4.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1NX4; Ligand: AKG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1nx4.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1NX4; Ligand: AKG; Similar sites found: 259
This union binding pocket(no: 3) in the query (biounit: 1nx4.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3S9K CIT 0.002241 0.45933 None
2 2E1A MSE 0.0002897 0.42779 None
3 1UO4 PIH 0.01034 0.41953 None
4 2QLX RM4 0.005126 0.4113 None
5 1UWZ THU 0.007869 0.40669 None
6 1UO5 PIH 0.02842 0.40548 None
7 1TUV VK3 0.01671 0.40169 None
8 2CW6 3HG 0.00169 0.44875 1.0989
9 2Q37 3AL 0.002004 0.4154 1.10497
10 2DTJ THR 0.0007135 0.40272 1.1236
11 2J8Z NAP 0.01199 0.41663 1.4652
12 3MAG 3MA 0.01455 0.41215 1.4652
13 4M51 BEZ 0.01086 0.40352 1.63934
14 2JIG PD2 0.00006342 0.51812 1.78571
15 1X54 4AD 0.001254 0.45434 1.8315
16 1Q3Q ANP 0.01406 0.43744 1.8315
17 1R0X ATP 0.01483 0.41724 1.8315
18 3BLI ACO 0.007387 0.41719 1.8315
19 1P9B HDA 0.002124 0.4144 1.8315
20 2Q8C AKG 0.008378 0.40544 1.8315
21 3L24 GOA 0.01632 0.40219 1.93424
22 4BAS GNP 0.003791 0.42806 2.01005
23 1XHL NDP 0.0009633 0.47012 2.1978
24 2ZJ3 G6P 0.0009023 0.45307 2.1978
25 3I7S PYR 0.001497 0.44242 2.1978
26 1XHL TNE 0.0003014 0.43802 2.1978
27 3DDN HPV 0.0008977 0.42937 2.1978
28 4WBD CIT 0.003048 0.42848 2.1978
29 4WBD ADP 0.002856 0.42231 2.1978
30 9LDB OXM 0.009314 0.42178 2.1978
31 9LDT OXM 0.01039 0.41941 2.1978
32 3DAG FEG 0.009745 0.41655 2.1978
33 3BRE C2E 0.00438 0.40777 2.1978
34 1Y42 TYR 0.001604 0.40505 2.1978
35 1V6A TRE 0.004595 0.40096 2.1978
36 1P9P SAH 0.001683 0.44521 2.29885
37 5YAS FAC 0.001007 0.4367 2.33463
38 2H6B 3C4 0.03892 0.41447 2.4
39 1PR9 NAP 0.001157 0.46784 2.45902
40 4GJY OGA 0.001303 0.44473 2.55319
41 4NAO AKG 0.00002641 0.52633 2.5641
42 3TKA CTN 0.00312 0.46511 2.5641
43 2YVF FAD 0.006245 0.4567 2.5641
44 1O9U ADZ 0.003004 0.43696 2.5641
45 1KBJ FMN 0.003663 0.4354 2.5641
46 3UH0 TSB 0.003685 0.43208 2.5641
47 2ZWS PLM 0.01078 0.42758 2.5641
48 1HFA PIO 0.01782 0.42323 2.5641
49 1H16 PYR 0.004132 0.42251 2.5641
50 2YVF NAD 0.03365 0.42138 2.5641
51 2B9H ADP 0.01921 0.40726 2.5641
52 4J25 OGA 0.0000622 0.51135 2.62009
53 4N7U 2JA 0.006529 0.42104 2.63158
54 2QCX PF1 0.002323 0.41283 2.6616
55 3RKR NAP 0.00047 0.40032 2.67176
56 2FWP ICR 0.0295 0.40558 2.73224
57 2Y7P SAL 0.000831 0.4204 2.75229
58 1C3V PDC 0.004828 0.4001 2.85714
59 4OYA 1VE 0.006822 0.47178 2.9304
60 1GP6 QUE 0.004573 0.45246 2.9304
61 1GP6 SIN 0.004277 0.45246 2.9304
62 4LWA Q13 0.008684 0.43432 2.9304
63 1Q11 TYE 0.000505 0.42761 2.9304
64 2AEB ABH 0.0266 0.40611 2.9304
65 1RRC ADP 0.01559 0.40299 2.9304
66 1Y7P RIP 0.008287 0.40884 3.13901
67 3ZLM ANP 0.0002302 0.47635 3.19149
68 5HV0 AKG 0.01128 0.4098 3.22581
69 2X2T GAL NGA 0.008452 0.41573 3.26797
70 3KV4 OGA 0.0005288 0.467 3.2967
71 1H2M OGA 0.0005735 0.46682 3.2967
72 2XUM OGA 0.0006325 0.46412 3.2967
73 1H2K OGA 0.0006575 0.46354 3.2967
74 4DQ2 BTX 0.001154 0.46231 3.2967
75 3P3N AKG 0.0007468 0.46072 3.2967
76 2C31 ADP 0.00718 0.45942 3.2967
77 4B7E OGA 0.0008716 0.45671 3.2967
78 3PUR 2HG 0.001308 0.44837 3.2967
79 2Y0I AKG 0.001316 0.44766 3.2967
80 4CIB 7UZ 0.0007235 0.43312 3.2967
81 2WA4 069 0.001213 0.4177 3.2967
82 3BHO B4P 0.01377 0.41334 3.36538
83 4CCN OGA 0.0003421 0.47231 3.663
84 4CCK OGA 0.0003935 0.46842 3.663
85 4CCO OGA 0.0005741 0.45505 3.663
86 4LIT AKG 0.002103 0.43603 3.663
87 4O8A 2OP 0.003862 0.43181 3.663
88 2PTZ PAH 0.002266 0.42956 3.663
89 1GAD NAD 0.01077 0.41603 3.663
90 1EYE PMM 0.0003079 0.40986 3.663
91 3OPT AKG 0.009224 0.40523 3.663
92 4TMK T5A 0.008137 0.428 3.75587
93 1A5Z OXM 0.01039 0.4044 3.76176
94 3QP8 HL0 0.01182 0.41484 3.80435
95 1QD0 RR6 0.0002124 0.41085 3.90625
96 3U5S FAD 0.01446 0.40279 3.96825
97 2D37 NAD 0.01323 0.4134 3.97727
98 2D37 FMN 0.01396 0.411 3.97727
99 3HZL 6PC 0.000516 0.47304 4.0293
100 3AVR OGA 0.0007881 0.45887 4.0293
101 3AHC TPP 0.004531 0.437 4.0293
102 3AVS OGA 0.000979 0.43336 4.0293
103 1KTC NGA 0.0008007 0.41965 4.0293
104 1ZOA 140 0.04212 0.4103 4.0293
105 4C6F NCD 0.00047 0.41026 4.0293
106 4C6F DOR 0.00047 0.41026 4.0293
107 3B8I OXL 0.02276 0.40246 4.0293
108 1ZZ7 S0H 0.0003001 0.43766 4.0404
109 4EXO PYR 0.002026 0.43649 4.10959
110 4M26 AKG 0.000000001909 0.73464 4.3956
111 2A1X AKG 0.000008189 0.4967 4.3956
112 4M26 ZZU 0.0000000252 0.47354 4.3956
113 3ZPG 5GP 0.002623 0.43974 4.3956
114 3DG6 MUC 0.00004348 0.42675 4.3956
115 1E7S NAP 0.01131 0.42149 4.3956
116 3FED BIX 0.004176 0.42046 4.3956
117 2VDJ HSE 0.00569 0.41623 4.3956
118 2W8Q SIN 0.003951 0.4162 4.3956
119 2VQ5 HBA 0.00431 0.41456 4.47761
120 2GDZ NAD 0.000807 0.47077 4.49438
121 4UOH ADP 0.001266 0.42974 4.63576
122 4G28 0W8 0.0007896 0.41077 4.69799
123 2F01 BTQ 0.001708 0.48704 4.72441
124 2F01 BTN 0.002136 0.48227 4.72441
125 2OG7 SIN 0.000000002998 0.73222 4.7619
126 4P7X AKG 0.0001715 0.5097 4.7619
127 4HZO COA 0.001531 0.40939 4.7619
128 3BK2 U5P 0.0002919 0.40815 4.7619
129 3OZG SSI 0.0001914 0.47487 4.8
130 3HQR OGA 0.0001858 0.44073 4.87805
131 3QDV A2G 0.001893 0.44642 4.8951
132 3QDW NDG 0.002424 0.42539 4.8951
133 3QDW A2G 0.01716 0.40115 4.8951
134 2OFE NAG 0.002697 0.41654 4.92958
135 1Y2W NAG 0.002928 0.41505 4.92958
136 3R51 MMA 0.005641 0.42404 5
137 4QVH FLC 0.007548 0.43845 5.01672
138 1DRY AAG 0.00000004056 0.46703 5.12821
139 3IHB TRS 0.0006488 0.45546 5.12821
140 1RYI GOA 0.004281 0.45318 5.12821
141 2RDQ AKG 0.00006671 0.41918 5.12821
142 4G1V FAD 0.0107 0.41753 5.12821
143 1SOW OXL 0.01155 0.40932 5.12821
144 3A8U PLP 0.003092 0.40786 5.12821
145 3W54 RNB 0.0004266 0.40212 5.12821
146 3IHB GLU 0.008851 0.40101 5.12821
147 1O68 KIV 0.002744 0.40046 5.12821
148 1H8G CHT 0.02932 0.40477 5.26316
149 1Y4Z PCI 0.001038 0.40942 5.33333
150 1Y1A GSH 0.002882 0.45833 5.46448
151 1T0S BML 0.0003409 0.4714 5.49451
152 4R33 TRP 0.001468 0.46313 5.49451
153 4R33 SAH 0.001468 0.46313 5.49451
154 3VPD BUA 0.01201 0.42878 5.49451
155 2EFJ SAH 0.00479 0.41792 5.49451
156 3VPD CIT 0.02019 0.40506 5.49451
157 1ZUW DGL 0.0008989 0.40942 5.51471
158 4JZR 4JR 0.001135 0.42821 5.55556
159 1VR0 3SL 0.0003935 0.42165 5.66802
160 1SC3 MLI 0.003672 0.42483 5.68182
161 4LSJ LSJ 0.000751 0.45854 5.81395
162 4JP3 CIT 0.0005842 0.40005 5.85774
163 3NNF AKG 0.0000378 0.50501 5.86081
164 4USQ FAD 0.002028 0.45798 5.86081
165 4BXF AKG 0.001154 0.44804 5.86081
166 2WQP WQP 0.003166 0.43974 5.86081
167 2Q8H TF4 0.005213 0.42566 5.86081
168 3CEV ARG 0.0009505 0.40867 5.86081
169 2I4O ATP 0.000683 0.40606 5.86081
170 4Q3F TLA 0.003963 0.40958 5.98291
171 4COQ SAN 0.001781 0.42403 6.07287
172 1TDF FAD 0.000564 0.49708 6.22711
173 3KV5 OGA 0.0001694 0.49403 6.22711
174 3CL5 SIO 0.001358 0.43628 6.22711
175 1TDF NAP 0.02669 0.43096 6.22711
176 1IYE PGU 0.0103 0.42213 6.22711
177 2F2U M77 0.0002932 0.41951 6.22711
178 1QO0 BMD 0.003404 0.41233 6.22711
179 1OMZ UD2 0.03532 0.40916 6.22711
180 1XE7 GUN 0.003822 0.43203 6.40394
181 1H8P PC 0.005621 0.42411 6.42202
182 2ALG DAO 0.0008881 0.42956 6.52174
183 4QXB OGA 0.0008741 0.4632 6.59341
184 3SQG COM 0.001601 0.45964 6.59341
185 3PNL ADP 0.001223 0.45125 6.63507
186 4A6F SEP 0.005873 0.43171 6.66667
187 1KHT AMP 0.005323 0.40424 6.77083
188 1UZN NAP 0.00814 0.40607 6.88259
189 3RF4 FUN 0.0005608 0.42742 6.89655
190 1YOA FMN 0.02901 0.40501 6.91824
191 3FPZ AHZ 0.04586 0.42209 6.95971
192 2YIV YIV 0.005646 0.41639 6.95971
193 1RZM E4P 0.00454 0.41358 6.95971
194 4DVE BTN 0.001508 0.42947 7.07071
195 1Y7I SAL 0.0005519 0.42631 7.08955
196 1YAG ATP 0.01812 0.40165 7.2
197 2BO4 FLC 0.001789 0.4311 7.32601
198 5M0T AKG 0.01723 0.41471 7.32601
199 3QRC SCR 0.002239 0.43546 7.64331
200 3SBZ MLI 0.003539 0.4336 7.69231
201 3H22 B53 0.0007522 0.40546 8.05861
202 2IYG FMN 0.0003153 0.41062 8.06452
203 2C4I BTN 0.001801 0.43377 8.11808
204 1YRX FMN 0.00006938 0.41169 8.26446
205 1OIK AKG 0.0000001647 0.64361 8.42491
206 1OIJ AKG 0.00000006397 0.60635 8.42491
207 1OIK C26 0.000001503 0.5018 8.42491
208 1Z42 HBA 0.0006067 0.495 8.42491
209 4GYW UDP 0.001433 0.4623 8.42491
210 1Z44 NPO 0.02146 0.41191 8.42491
211 4FGC PQ0 0.002117 0.41445 8.48485
212 1BTN I3P 0.004434 0.45105 8.49057
213 1ULE GLA GAL NAG 0.0112 0.40292 8.66667
214 2BLE 5GP 0.008177 0.45029 8.79121
215 5EPA AKG 0.02376 0.40958 8.79121
216 1OS7 TAU 0.000006448 0.45368 9.15751
217 1I0Z OXM 0.007293 0.41876 9.15751
218 2Q09 DI6 0.0005156 0.41718 9.15751
219 2IUW AKG 0.0003755 0.45339 9.2437
220 3ACC 5GP 0.001372 0.40332 9.39227
221 2Q3M MLA 0.003656 0.43293 9.5092
222 1R37 NAD 0.00375 0.44576 9.52381
223 4RJK PYR 0.003424 0.4262 9.52381
224 1R37 ETX 0.001296 0.41514 9.52381
225 2WM1 13P 0.003872 0.40702 9.52381
226 1JAC AMG 0.002118 0.45363 9.77444
227 2PFC PLM 0.0006325 0.40003 9.83607
228 2NW9 FT6 0.002074 0.41481 9.89011
229 2V5E SCR 0.008195 0.42453 9.90099
230 2YCJ C2F 0.006046 0.40935 9.9631
231 3U1T MLI 0.003015 0.42129 10.2564
232 3BY8 MLT 0.002605 0.42403 10.5634
233 4BG1 OGA 0.00000007117 0.46271 10.6227
234 4BG1 IVL 0.00003227 0.43286 10.6227
235 4M5P MLA 0.00694 0.42811 10.6227
236 2BZ1 TAU 0.01248 0.42424 10.7143
237 1FDJ 2FP 0.006417 0.40596 11.3553
238 4OCT AKG 0.000487 0.43608 11.7117
239 1V7R CIT 0.01741 0.40826 11.828
240 2P1M IHP 0.004152 0.43299 11.875
241 3PUA OGA 0.0004085 0.47219 12.0879
242 2W1A TSA 0.002062 0.42387 12.2222
243 2VKL MLT 0.01424 0.41262 12.2222
244 4NPL AKG 0.0009046 0.45463 12.4
245 1GVF PGH 0.002233 0.40353 12.8205
246 2XBP ATP 0.02109 0.4219 13.2743
247 2XN3 ID8 0.002329 0.42366 13.5531
248 2XN5 FUN 0.004011 0.40191 13.5531
249 2V7T SAH 0.02922 0.43582 13.9194
250 2XRH NIO 0.0008266 0.44561 14
251 4XAC AKG 0.007852 0.4365 15.4762
252 1JGS SAL 0.01745 0.41662 15.942
253 2XDQ MGX 0.000832 0.46326 16.4835
254 3GM5 CIT 0.001309 0.42959 18.8679
255 4N7C AEF 0.0005021 0.45497 19.3182
256 3ZGE ASP 0.006153 0.4147 20.5128
257 2UZ2 BTN 0.00008013 0.41268 21.5385
258 1NME 159 0.01326 0.40646 21.7391
259 4LFL TG6 0.0003757 0.41503 26.7442
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