Receptor
PDB id Resolution Class Description Source Keywords
1JQN 2.35 Å EC: 4.1.1.31 CRYSTAL STRUCTURE OF E.COLI PHOSPHOENOLPYRUVATE CARBOXYLASE IN COMPLEX WITH MN2+ AND DCDP ESCHERICHIA COLI BETA BARREL MN2+ AND DCDP COMPLEX LYASE
Ref.: CRYSTAL STRUCTURES OF C4 FORM MAIZE AND QUATERNARY COMPLEX OF E. COLI PHOSPHOENOLPYRUVATE CARBOXYLASES. STRUCTURE V. 10 1721 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DCO A:901;
Valid;
none;
submit data
234.959 C4 H5 Cl2 O5 P C(C(=...
MN A:902;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JQN 2.35 Å EC: 4.1.1.31 CRYSTAL STRUCTURE OF E.COLI PHOSPHOENOLPYRUVATE CARBOXYLASE IN COMPLEX WITH MN2+ AND DCDP ESCHERICHIA COLI BETA BARREL MN2+ AND DCDP COMPLEX LYASE
Ref.: CRYSTAL STRUCTURES OF C4 FORM MAIZE AND QUATERNARY COMPLEX OF E. COLI PHOSPHOENOLPYRUVATE CARBOXYLASES. STRUCTURE V. 10 1721 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1JQN - DCO C4 H5 Cl2 O5 P C(C(=C(Cl)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1JQN - DCO C4 H5 Cl2 O5 P C(C(=C(Cl)....
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 1JQN - DCO C4 H5 Cl2 O5 P C(C(=C(Cl)....
2 3ZGE - ASP C4 H7 N O4 C([C@@H](C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DCO; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 DCO 1 1
2 PAE 0.5 0.714286
3 PPR 0.5 0.722222
4 7VD 0.423077 0.621622
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JQN; Ligand: DCO; Similar sites found: 283
This union binding pocket(no: 1) in the query (biounit: 1jqn.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3CV2 OXL 0.00001787 0.44111 1.31579
2 3E9I XAH 0.02575 0.40143 1.41988
3 4IP7 FLC 0.001777 0.41956 1.4733
4 1H82 FAD 0.03792 0.41542 1.48305
5 1H82 GZZ 0.04107 0.41542 1.48305
6 2VJJ RAM GLC GAL NAG NAG GLC 0.01703 0.41395 1.5
7 1Z4V DAN 0.00005382 0.42127 1.50376
8 1V5F TPP 0.001298 0.44135 1.52801
9 1V5F FAD 0.001298 0.44135 1.52801
10 1TV5 ORO 0.0005298 0.44585 1.58014
11 1TV5 A26 0.001077 0.41628 1.58014
12 1TV5 N8E 0.005499 0.40211 1.58014
13 1E8G FAD 0.00004916 0.47105 1.60714
14 1E8G FCR 0.000045 0.47105 1.60714
15 1SAY PYR 0.0001236 0.46815 1.66205
16 3FSJ D7K 0.001609 0.41053 1.70455
17 3F3E LEU 0.0004717 0.40107 1.7341
18 4P87 4NP 0.00001671 0.41963 1.74564
19 1K97 ASP 0.0003003 0.43974 1.75824
20 1K97 CIR 0.0003003 0.43974 1.75824
21 1Z82 NDP 0.0257 0.40022 1.79104
22 4AF0 IMP 0.01552 0.40383 1.79856
23 2F2U M77 0.003624 0.42941 1.99005
24 2ET1 GLV 0.00008727 0.42262 1.99005
25 2H6B 3C4 0.00004739 0.44709 2
26 4KCT PYR 0.002244 0.41767 2.00401
27 3K37 BCZ 0.00004354 0.46337 2.01511
28 4GQB 0XU 0.000002393 0.48323 2.03488
29 4QN6 LNV 0.00001374 0.44344 2.04604
30 3DR4 G4M 0.03592 0.40367 2.04604
31 2RHW C0E 0.0000003259 0.51799 2.12014
32 1GR0 NAD 0.000003605 0.49555 2.17984
33 1QW9 KHP 0.00006053 0.40037 2.19124
34 4DCT GDP 0.008033 0.40386 2.19298
35 1LTH NAD 0.00001578 0.45914 2.19436
36 3CKZ ZMR 0.00001447 0.44838 2.33766
37 3C2O NTM 0.0003712 0.44158 2.38095
38 2QS8 MET 0.0000001482 0.4774 2.39234
39 1KW6 BPY 0.00008167 0.44549 2.39726
40 3O03 NAP 0.001658 0.40295 2.4055
41 1VKO NAD 0.0000278 0.46477 2.42086
42 1G6O ADP 0.0003092 0.42297 2.42424
43 3IU9 T07 0.000586 0.41725 2.43056
44 2P8B NSK 0.00009545 0.46734 2.43902
45 2G50 PYR 0.00742 0.43072 2.45283
46 1P7T PYR 0.000003152 0.44391 2.46238
47 3AWJ COA 0.01402 0.40083 2.48756
48 1D8C GLV 0.000004929 0.41682 2.48963
49 4GZP G39 0.0002251 0.41244 2.54453
50 1DRV A3D 0.00007008 0.43598 2.5641
51 1FA2 DOM 0.000003728 0.44057 2.61044
52 1W31 SHO 0.00009424 0.43633 2.63158
53 2TPS TPS 0.01909 0.40392 2.64317
54 1Z44 FMN 0.001746 0.4329 2.66272
55 1Z44 NPO 0.03969 0.43215 2.66272
56 4GLJ RHB 0.00003997 0.42239 2.6936
57 1DXY NAD 0.001911 0.41868 2.7027
58 1YBQ BDH 0.000001982 0.46337 2.71801
59 3SUC ATP 0.00003371 0.43408 2.72021
60 1OMZ UD2 0.0002959 0.4137 2.73038
61 1G7V PAI 0.0004997 0.40278 2.8169
62 4HZX G39 0.00001604 0.44443 2.83505
63 4KQL 1SG 0.000822 0.41518 2.85088
64 1ZFJ IMP 0.00007567 0.46619 2.85132
65 1YBH FAD 0.0001029 0.45702 2.88136
66 1YBH P22 0.00007414 0.41255 2.88136
67 3DJL FAD 0.003567 0.40466 2.94451
68 4G1V FAD 0.00002986 0.47867 3.00752
69 2R7K AMZ 0.001343 0.42516 3.04709
70 2R7K ACP 0.001343 0.42516 3.04709
71 3FPZ AHZ 0.0003023 0.43837 3.06748
72 1VQ2 DDN 0.00001218 0.47046 3.10881
73 3MMR ABH 0.0001205 0.43508 3.1477
74 1G41 ADP 0.000337 0.42186 3.15315
75 4HPP GLU 0.000008765 0.44576 3.16027
76 1QPR PPC 0.01627 0.40122 3.16901
77 1KY8 NAP 0.0001383 0.45537 3.19361
78 4G87 UD1 0.0009706 0.40152 3.19361
79 3QVL 5HY 0.00008707 0.43635 3.26531
80 1EDO NAP 0.0000348 0.46177 3.27869
81 1XPK CAA 0.01738 0.40448 3.35052
82 3DGB MUC 0.00009976 0.44921 3.40314
83 3HQP OXL 0.0001164 0.42658 3.40681
84 1B7Y FYA 0.01587 0.40784 3.42857
85 2BEK ATP 0.01893 0.41595 3.50195
86 2PP3 LGT 0.0005169 0.42977 3.51759
87 1RM4 NDP 0.0000695 0.44586 3.56083
88 1ME8 RVP 0.000001581 0.51007 3.57853
89 3B8X G4M 0.01941 0.41331 3.58974
90 4B63 NAP 0.0001601 0.47017 3.59281
91 4B63 FAD 0.000943 0.44312 3.59281
92 4B63 ORN 0.000943 0.44312 3.59281
93 1PJ6 FOL 0.00009273 0.42803 3.61446
94 2NZ2 CIR 0.00002191 0.41249 3.63196
95 3NEM AMO 0.01717 0.40618 3.65297
96 2DPY ADP 0.01405 0.40526 3.65297
97 1V8K ANP 0.00002741 0.42436 3.65854
98 2BJK NAD 0.000007674 0.4689 3.68217
99 2XZ9 PYR 0.0001605 0.44718 3.7037
100 3D2M COA 0.001467 0.42541 3.72807
101 2WPU KYT 0.00009817 0.45508 3.77358
102 4EKV BTN 0.0001398 0.4101 3.77358
103 1Z34 2FD 0.0008317 0.40764 3.82979
104 1K27 MTM 0.01448 0.40195 3.88693
105 1PEA ACM 0.002517 0.47325 3.8961
106 2C1Q BTN 0.00002829 0.43756 3.96825
107 2C6Q NDP 0.02064 0.42052 3.9886
108 2C6Q IMP 0.01085 0.41443 3.9886
109 2XAU ADP 0.008027 0.40615 4.01035
110 4CMF PXG 0.000001482 0.48694 4.03727
111 3AIQ HBO 0.0001897 0.4203 4.0708
112 2BLE 5GP 0.00000007464 0.535 4.08719
113 3H4L ANP 0.01445 0.40369 4.08719
114 4LJ9 ACP 0.006336 0.40354 4.12979
115 3OIG NAD 0.000989 0.41122 4.13534
116 3OIG IMJ 0.0002093 0.40538 4.13534
117 2JE7 XMM 0.000003694 0.4351 4.1841
118 4JP3 CIT 0.0001863 0.40673 4.1841
119 2OWZ F6P 0.00002567 0.43873 4.21687
120 1MVQ MMA 0.00001001 0.43633 4.23729
121 1WVC CTP 0.00009291 0.45715 4.2471
122 4HZD COA 0.0003768 0.4012 4.25532
123 4FR3 0V4 0.0000603 0.45521 4.2735
124 4FR3 LYS ARG ARG LYS SEP VAL 0.0000603 0.45521 4.2735
125 2Z5Y HRM 0.00003987 0.41598 4.2885
126 3HPF GAE 0.0001845 0.40966 4.34783
127 2GN4 UD1 0.006682 0.42242 4.36047
128 2GN4 NDP 0.01304 0.41091 4.36047
129 1H74 ILE 0.008565 0.42762 4.39189
130 1H74 ADP 0.01117 0.42309 4.39189
131 4HE2 AMP 0.000002007 0.45455 4.43787
132 1XMV ADP 0.000007343 0.4678 4.49438
133 4FCW ADP 0.005789 0.4104 4.50161
134 1HV9 UD1 0.00002129 0.42986 4.60526
135 2ZPA ADP 0.003236 0.43087 4.61997
136 3I3X U22 0.001239 0.40385 4.6332
137 4OYA 1VE 0.00001893 0.48693 4.68085
138 2NCD ADP 0.01674 0.40253 4.7619
139 2X1L MET 0.01463 0.4059 4.77099
140 1MVN PCO 0.000174 0.43171 4.78469
141 2GGH NLQ 0.0001889 0.40938 4.8
142 2R0N TGC 0.0001529 0.46645 4.82234
143 1UNB AKG 0.000074 0.43023 4.82315
144 1UNB PN1 0.0001041 0.4294 4.82315
145 4L80 OXL 0.000001632 0.47006 4.88506
146 2J3M PRI 0.008149 0.41889 4.8951
147 2J3M ATP 0.008448 0.41652 4.8951
148 2RDT 2RD 0.000001175 0.50514 4.90956
149 2RDT FMN 0.000001033 0.4963 4.90956
150 1RJ9 GCP 0.01628 0.42408 5
151 1MXI SAH 0.003814 0.40788 5
152 2IMP NAI 0.00006218 0.45996 5.01044
153 1A5Z NAD 0.0001579 0.42577 5.01567
154 3TI8 LNV 0.0000527 0.40044 5.06329
155 3MB5 SAM 0.000001058 0.49121 5.09804
156 4IVG ANP 0.000003846 0.47486 5.10046
157 1RLZ NAD 0.002251 0.40472 5.14905
158 2NLI LAC 0.00008474 0.43568 5.16304
159 2NLI FMN 0.00008474 0.43568 5.16304
160 2A8Y MTA 0.005546 0.42174 5.18518
161 3G6K FAD 0.01647 0.41466 5.19481
162 3IX8 TX3 0.01722 0.40611 5.20231
163 3H86 AP5 0.0006295 0.40692 5.20833
164 3UXL CFI 0.00007036 0.46357 5.22193
165 1AL8 DHP 0.000002085 0.49561 5.29248
166 4JTA NAP 0.00003303 0.46407 5.40541
167 1C3M MAN MAN 0.000001028 0.4066 5.44218
168 2FWP CIT 0.000003405 0.44739 5.46448
169 2FWP ICR 0.0002431 0.4064 5.46448
170 3EAU PDN 0.00002228 0.47396 5.50459
171 3EAU NDP 0.00002228 0.47396 5.50459
172 1VBH PEP 0.00008637 0.45591 5.54926
173 4QN7 G39 0.0002256 0.40728 5.64103
174 3NKT 1HN 0.00005997 0.40514 5.70652
175 1CR1 TTP 0.0001011 0.44751 5.74324
176 1RSD PSB 0.004974 0.42622 5.78512
177 1P4C FMN 0.00003625 0.45959 5.78947
178 1WKL ATP 0.00001202 0.46153 5.83942
179 1WKL ADP 0.00003506 0.43756 5.83942
180 2P2V CSF 0.00006248 0.43954 5.90278
181 1F8F NAD 0.0002727 0.42458 5.92992
182 3TA2 AKG 0.00007235 0.40785 5.9322
183 2XD9 XD9 0.001598 0.43607 5.98802
184 1NXJ TLA 0.0000006692 0.41154 6.01093
185 3RO7 TDR 0.00006081 0.46867 6.03774
186 2BJF DXC 0.0001058 0.42405 6.07903
187 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.0009679 0.40437 6.08974
188 1KC7 PPR 0.0001822 0.41786 6.11552
189 1X1T NAD 0.00003644 0.46275 6.15385
190 4A8H PUW 0.0001001 0.40815 6.19718
191 2X61 CH 0.00005189 0.43021 6.20155
192 2X61 NGA GAL SIA 0.001174 0.40743 6.20155
193 3EEB IHP 0.009223 0.40548 6.2201
194 4TSK NDP 0.00001508 0.46383 6.28571
195 1D7O NAD 0.002047 0.4134 6.39731
196 1D7O TCL 0.002047 0.4134 6.39731
197 2Q8Z NUP 0.008479 0.41806 6.43275
198 4MWV BCZ 0.000008484 0.44922 6.4433
199 4A8T PAO 0.00009787 0.44311 6.48968
200 1T26 GBD 0.000018 0.48514 6.52174
201 1T26 NAI 0.000018 0.48514 6.52174
202 2WL9 MBD 0.00006007 0.4005 6.55738
203 1Q3Q ANP 0.000001633 0.49263 6.56934
204 2W8Q SIN 0.000002679 0.41693 6.57084
205 1LDM NAD 0.000007166 0.47931 6.68693
206 3SHR CMP 0.001237 0.44883 6.68896
207 1I9G SAM 0.00003332 0.44305 6.78571
208 1SAZ ACP 0.002397 0.40892 6.82415
209 1SU2 ATP 0.009467 0.40697 6.91824
210 4TMK T5A 0.00002362 0.48898 7.04225
211 2FMD MAN MAN 0.000007025 0.40841 7.08333
212 2XGT NSS 0.02067 0.40359 7.12644
213 1IIM TTP 0.02788 0.40837 7.19178
214 3V91 UPG 0.0000073 0.4644 7.2165
215 1JQ5 NAD 0.001803 0.43201 7.2973
216 2V5K OXM 0.00006222 0.43443 7.31707
217 3O9P MHI 0.00006442 0.45113 7.32177
218 1YOE RIB 0.00003707 0.41518 7.45342
219 3K9W 4PS 0.001178 0.42701 7.48663
220 3K9W ADE 0.001178 0.42701 7.48663
221 4U36 TNR 0.000003651 0.43224 7.5
222 2ZE7 AMP 0.01343 0.40992 7.50988
223 1BDB NAD 0.0001931 0.44034 7.58123
224 4LTN FMN 0.00006536 0.43235 7.61421
225 4LTN NAI 0.00009355 0.43235 7.61421
226 4IZC 1GZ 0.0003354 0.41777 7.63636
227 1EXB NDP 0.0004574 0.42875 7.76699
228 4DA6 GA2 0.00004118 0.4489 7.90514
229 1I2B USQ 0.0005387 0.44807 7.92079
230 1I2B UPG 0.0005387 0.44807 7.92079
231 1I2B NAD 0.0005387 0.44807 7.92079
232 4IAE 1DX 0.000931 0.40486 7.93651
233 1IZC PYR 0.0000007794 0.43506 7.9646
234 2YYJ FAD 0.000006311 0.49272 8.10811
235 2YYJ 4HP 0.000006311 0.49272 8.10811
236 3CXO 1N5 0.0000777 0.41251 8.19277
237 4B5W PYR 0.001758 0.46559 8.20312
238 3VGL ANP 0.00001309 0.44403 8.41121
239 3VGL BGC 0.00001693 0.42587 8.41121
240 1ZK4 AC0 0.000007693 0.48848 8.76494
241 1ZK4 NAP 0.000007693 0.48848 8.76494
242 2Q1W NAD 0.03309 0.40053 9.00901
243 2BTO GTP 0.000341 0.4062 9.25926
244 2BGM NAJ 0.001777 0.40205 9.35252
245 4A3R CIT 0.000003595 0.45632 9.53488
246 1NVV GNP 0.000008604 0.46904 9.63855
247 1NVU GTP 0.000008874 0.46864 9.63855
248 3NJQ NJQ 0.000003874 0.43591 9.84456
249 1OTH PAO 0.0001174 0.4099 9.96885
250 4J7H TLO 0.005082 0.42164 9.97877
251 3S9K CIT 0.004759 0.48814 10.1695
252 3EJ0 11X 0.0000185 0.41605 10.7143
253 2GJ3 FAD 0.00002977 0.42282 10.8333
254 4N02 FNR 0.0000004978 0.50327 10.9244
255 1SS4 GSH 0.0001796 0.57722 11.1111
256 1O6B ADP 0.00001695 0.45026 11.2426
257 3UC5 ATP 0.00004158 0.45163 11.465
258 3CH5 GDP 0.00009942 0.41409 11.5385
259 2Q6K ADN 0.0001509 0.44438 11.6608
260 1GSA ADP 0.00000296 0.47575 12.3418
261 2VWT PYR 0.0001727 0.42512 12.3596
262 1JA9 NDP 0.00002243 0.46764 12.4088
263 1JA9 PYQ 0.000008373 0.43137 12.4088
264 3M0J OAF 0.00002212 0.42724 13.0293
265 3DZ6 M8E 0.004912 0.42233 13.4328
266 2NSJ C2R 0.00009478 0.4499 13.6095
267 1JNR FAD 0.04805 0.41824 14
268 1LGT BP3 0.0009058 0.44048 14.4781
269 1SJW NGV 0.00001528 0.41979 14.5833
270 4Q0P 0MK 0.00005393 0.46975 14.6154
271 4NVP 7CH 0.0000006846 0.47597 15.7895
272 3G08 FEE 0.02124 0.4261 16.1616
273 4L9Z OXL 0.0007397 0.47883 16.5192
274 4L9Z COA 0.0007915 0.47883 16.5192
275 1RP0 AHZ 0.00001417 0.47378 16.9014
276 3WSJ MK1 0.00107 0.40171 17.2414
277 2HMT NAI 0.0002634 0.41934 18.75
278 1LO8 4CA 0.0006637 0.41799 21.2766
279 3ZZS TRP 0.00002555 0.43309 23.0769
280 2VOH CIT 0.004187 0.44775 26.9231
281 3PVW QRX 0.01865 0.40442 29.7297
282 1UGX GAL MGC 0.000109 0.40338 40
283 3KPE TM3 0.0008703 0.48053 43.5897
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