Receptor
PDB id Resolution Class Description Source Keywords
1IZC 1.7 Å EC: 4.-.-.- CRYSTAL STRUCTURE ANALYSIS OF MACROPHOMATE SYNTHASE MACROPHOMA COMMELINAE TIM-BARREL PYRUVATE MG(II) COMPLEX LYASE
Ref.: INSIGHT INTO A NATURAL DIELS-ALDER REACTION FROM TH STRUCTURE OF MACROPHOMATE SYNTHASE. NATURE V. 422 185 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:1001;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
PYR A:2001;
Valid;
none;
submit data
88.062 C3 H4 O3 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1IZC 1.7 Å EC: 4.-.-.- CRYSTAL STRUCTURE ANALYSIS OF MACROPHOMATE SYNTHASE MACROPHOMA COMMELINAE TIM-BARREL PYRUVATE MG(II) COMPLEX LYASE
Ref.: INSIGHT INTO A NATURAL DIELS-ALDER REACTION FROM TH STRUCTURE OF MACROPHOMATE SYNTHASE. NATURE V. 422 185 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 38 families.
1 1IZC - PYR C3 H4 O3 CC(=O)C(=O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 1IZC - PYR C3 H4 O3 CC(=O)C(=O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 1IZC - PYR C3 H4 O3 CC(=O)C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PYR; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 PYR 1 1
2 ACY 0.636364 0.636364
3 OXD 0.545455 0.642857
4 KIV 0.411765 0.785714
5 AAE 0.411765 0.625
6 2KT 0.411765 0.733333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1IZC; Ligand: PYR; Similar sites found: 209
This union binding pocket(no: 1) in the query (biounit: 1izc.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2GJ3 FAD 0.000001026 0.56471 None
2 4PNO U5P 0.000000729 0.54361 None
3 1NU4 MLA 0.02641 0.42969 None
4 1UO5 PIH 0.0462 0.41596 None
5 2VOH CIT 0.009848 0.40818 None
6 4I9A NCN 0.0004225 0.42409 1.04167
7 4C25 13P 0.0001657 0.43749 1.41509
8 4QN7 G39 0.001278 0.41632 1.47493
9 4B7J G39 0.00254 0.40372 1.47493
10 1V1A ADP 0.0009957 0.41181 1.61812
11 1RSD PSB 0.00004011 0.53946 1.65289
12 1I2B USQ 0.001341 0.46421 1.76991
13 1I2B UPG 0.001341 0.46421 1.76991
14 1I2B NAD 0.001341 0.46421 1.76991
15 4B9E FAH 0.003258 0.44558 1.76991
16 1JBW TMF 0.03409 0.4245 1.76991
17 2YYJ FAD 0.00593 0.42388 1.76991
18 2YYJ 4HP 0.00593 0.42388 1.76991
19 3VOZ 04A 0.00002098 0.47668 1.90476
20 3FMI KAP 0.02147 0.42135 1.99203
21 4BMX ADE 0.01138 0.40678 1.99203
22 1EDO NAP 0.0003285 0.46534 2.04918
23 1TI7 NAP 0.003196 0.47773 2.0649
24 1Q3Q ANP 0.001156 0.43751 2.0649
25 4WBD CIT 0.0009689 0.42854 2.0649
26 3CKZ ZMR 0.001655 0.41923 2.0649
27 2ZPA ADP 0.006232 0.41187 2.0649
28 4OYA 1VE 0.01855 0.41116 2.0649
29 2ZPA ACO 0.03766 0.40489 2.0649
30 4F8L GAL 0.04856 0.41473 2.06897
31 1DXY COI 0.000009887 0.44387 2.1021
32 1LTH NAD 0.0009053 0.43804 2.19436
33 1GSA ADP 0.00003097 0.48672 2.21519
34 1GSA GSH 0.001579 0.41994 2.21519
35 1WVC CTP 0.0000224 0.51818 2.3166
36 4FUA PGH 0.0001346 0.40614 2.32558
37 1JQ5 NAD 0.000002697 0.57517 2.35988
38 1D8C GLV 0.0000252 0.51103 2.35988
39 3CV2 OXL 0.00001287 0.48348 2.35988
40 2NLI LAC 0.00471 0.41662 2.35988
41 2NLI FMN 0.004302 0.41662 2.35988
42 2QS8 MET 0.002176 0.4006 2.35988
43 2OWZ CIT 0.02219 0.40112 2.40964
44 1G7V PAI 0.002237 0.41257 2.46479
45 2PAR TMP 0.0003338 0.44519 2.48756
46 1YOA FMN 0.00747 0.46037 2.51572
47 2BZ1 TAU 0.005572 0.46746 2.55102
48 1VQ2 DDN 0.00003953 0.49478 2.59067
49 3OIG NAD 0.004175 0.41855 2.63158
50 3OIG IMJ 0.002184 0.40593 2.63158
51 4GQB 0XU 0.0005534 0.44577 2.65487
52 2IMP NAI 0.004166 0.42867 2.65487
53 4U0S ADP 0.02681 0.41108 2.65487
54 1RRC ADP 0.0001625 0.42672 2.65781
55 3GRU AMP 0.0102 0.42248 2.71186
56 1LDM NAD 0.001551 0.4373 2.73556
57 3QDY A2G GAL 0.03018 0.40564 2.7972
58 4KCF FMN 0.001008 0.42226 2.86344
59 2HV8 GTP 0.02867 0.40996 2.90698
60 1VBH PEP 0.0000003607 0.49865 2.94985
61 1V5F TPP 0.01194 0.43116 2.94985
62 1V5F FAD 0.04262 0.42586 2.94985
63 2ZWS PLM 0.03492 0.42285 2.94985
64 1YOE RIB 0.00000519 0.48708 3.10559
65 3VCA PRO 0.002734 0.43306 3.24484
66 1TLL NAP 0.009911 0.42856 3.24484
67 2YVF FAD 0.04935 0.41729 3.24484
68 1RM4 NDP 0.0001887 0.46802 3.2641
69 2FMD MAN MAN 0.00008017 0.42779 3.33333
70 1T26 GBD 0.00007435 0.50317 3.41615
71 1T26 NAI 0.00007435 0.50317 3.41615
72 4TM3 FAD 0.0338 0.44969 3.53982
73 4MWV BCZ 0.0001733 0.44851 3.53982
74 2YIV YIV 0.01531 0.42013 3.53982
75 2ABJ CBC 0.03718 0.41384 3.53982
76 4TSK NDP 0.00635 0.41042 3.53982
77 4LTN NAI 0.005191 0.40733 3.5533
78 1OMZ UD2 0.002574 0.41451 3.75427
79 1Z34 2FD 0.00004211 0.48517 3.82979
80 2P8B NSK 0.000001505 0.576 3.83481
81 3LAD FAD 0.01976 0.44792 3.83481
82 3K3G MMU 0.005675 0.41946 3.83481
83 1ONX ASP 0.000126 0.40848 3.83481
84 4HGP KDO 0.0004103 0.43311 3.88889
85 1SS4 GSH 0.01618 0.44714 3.92157
86 1GHE ACO 0.02708 0.42299 3.9548
87 2B4D COA 0.02838 0.41128 4.09357
88 5T63 ALA ALA ALA ALA 0.00006341 0.43967 4.12979
89 3WXM GTP 0.04135 0.4038 4.12979
90 4U36 TNR 0.0003053 0.42188 4.16667
91 1D09 PAL 0.01565 0.41654 4.19355
92 1JN2 SFP 0.00002731 0.485 4.21941
93 1FNZ A2G 0.0001378 0.42899 4.21941
94 1X1T NAD 0.0004836 0.46044 4.23077
95 2XZ9 PYR 0.000001828 0.4758 4.32099
96 1XMV ADP 0.000003307 0.52497 4.42478
97 2O4C NAD 0.02687 0.42022 4.42478
98 1E4I NFG 0.00006709 0.41551 4.42478
99 1Q11 TYE 0.01316 0.40138 4.42478
100 3O03 NAP 0.0004324 0.45313 4.46735
101 4M7J KDA KDO KDO 0.03422 0.40016 4.56621
102 4MKF AP5 0.03047 0.41682 4.60829
103 3F8D FAD 0.006438 0.48701 4.64396
104 2X61 CH 0.000008047 0.4972 4.65116
105 2X61 NGA GAL SIA 0.002361 0.42616 4.65116
106 2BMK PDD 0.0144 0.41241 4.69484
107 4FR3 0V4 0.001132 0.44585 4.70085
108 4FR3 LYS ARG ARG LYS SEP VAL 0.001529 0.44094 4.70085
109 1P7T PYR 0.000003525 0.52101 4.71976
110 1W55 GPP 0.0000002204 0.48416 4.71976
111 2GN2 C5P 0.00002288 0.47535 4.71976
112 1W55 C 0.0005311 0.44269 4.71976
113 3K37 BCZ 0.004039 0.42804 4.71976
114 4N02 FNR 0.002676 0.42102 4.71976
115 3K9W 4PS 0.00001407 0.53203 4.81283
116 3K9W ADE 0.00001407 0.53203 4.81283
117 4CMF PXG 0.0006203 0.44217 4.96894
118 3R51 MMA 0.004085 0.45607 5
119 4G1V FAD 0.00001396 0.53215 5.01475
120 1A5Z OXM 0.003065 0.45423 5.01567
121 1A5Z FBP 0.001042 0.40869 5.01567
122 1BDB NAD 0.0005364 0.45874 5.05415
123 5DRN 5CT 0.006827 0.44879 5.11628
124 1ZFJ IMP 0.00009489 0.5002 5.30973
125 1FA2 DOM 0.001195 0.4092 5.30973
126 3Q3C NAD 0.009726 0.40071 5.35117
127 1YBH FAD 0.0004819 0.4681 5.60472
128 1RYI GOA 0.009993 0.46296 5.60472
129 1HSJ GLC 0.04303 0.41772 5.60472
130 1I9G SAM 0.00003819 0.48121 5.71429
131 4DN8 BMA 0.00003124 0.52991 5.76923
132 3MB5 SAM 0.0001069 0.4696 5.88235
133 4EIP FAD 0.01791 0.45827 5.8997
134 3SUC ATP 0.0001832 0.44896 5.8997
135 2F5Z FAD 0.02768 0.42007 5.8997
136 2CCV A2G 0.00001197 0.46921 5.94059
137 1QDS PGA 0.003664 0.41468 5.9761
138 4M6T SAM 0.00009107 0.45943 6.01093
139 1UGX GAL MGC 0.00008263 0.40384 6.01504
140 3CL7 HYN 0.0006723 0.41086 6.16883
141 1TV5 ORO 0.0004963 0.43064 6.19469
142 4IP7 FLC 0.0001579 0.4055 6.19469
143 2BNE U5P 0.001035 0.41753 6.22407
144 3HQP OXL 0.0000853 0.44472 6.48968
145 2FWP ICR 0.00006707 0.45987 6.55738
146 1R0X ATP 0.00073 0.42198 6.64336
147 3GD8 GOL 0.0007873 0.40865 6.72646
148 3RO7 TDR 0.000021 0.52523 6.78466
149 2EBS BGC BGC XYS BGC XYS BGC XYS 0.005144 0.43022 6.78466
150 2BLE 5GP 0.007223 0.40951 6.78466
151 1EXB NDP 0.003177 0.42961 6.79612
152 2HMT NAI 0.0003934 0.44734 6.94444
153 1A8S PPI 0.005145 0.40659 6.95971
154 2NZ2 ASP 0.00003282 0.51111 7.07965
155 1O9U ADZ 0.008569 0.43972 7.07965
156 2C42 PYR 0.01249 0.41845 7.07965
157 1O6B ADP 0.00001319 0.49634 7.10059
158 3H86 AP5 0.002978 0.41975 7.29167
159 4L80 OXL 0.0000001079 0.5796 7.37463
160 4AF0 MOA 0.000803 0.40837 7.37463
161 1CR1 TTP 0.00003185 0.50335 7.43243
162 1OD6 PNS 0.00006341 0.47876 7.5
163 3TA2 AKG 0.0022 0.40045 7.62712
164 1OGD RIP 0.01028 0.40592 7.63359
165 3UYK 0CX 0.004644 0.47885 7.66962
166 1G6O ADP 0.00000002443 0.60584 7.87879
167 2JE7 XMM 0.0006582 0.41456 7.94979
168 1KC7 PPR 0.000002508 0.50105 7.9646
169 1JQN DCO 0.0000007794 0.43506 7.9646
170 4EXO PYR 0.0333 0.40354 8.21918
171 1F8F NAD 0.005913 0.41008 8.25959
172 1Y0L HAN 0.01102 0.44204 8.40708
173 1NVU GTP 0.002563 0.4233 8.43373
174 1QCA FUA 0.00001405 0.51409 8.4507
175 3F81 STT 0.0149 0.42749 8.74317
176 1XX4 BAM 0.0005829 0.46182 8.81226
177 1SAZ ACP 0.000009699 0.52764 8.84956
178 1RZM E4P 0.01097 0.42084 8.87574
179 3FPZ AHZ 0.0002676 0.4742 8.89571
180 1CJW COT 0.03284 0.42424 9.03614
181 3FSJ D7K 0.000517 0.45795 9.14454
182 1NPL MAN 0.0000004435 0.50795 9.17431
183 3PHQ KDO 0.0002647 0.55573 10.3604
184 1NXJ GLV 0.0004755 0.45578 10.3825
185 2HVK TBA 0.00002827 0.53187 10.5023
186 2G50 PYR 0.0001114 0.44259 10.6195
187 4BPM LVJ 0.00005778 0.41252 10.6742
188 4BPM GSH 0.0002393 0.40206 10.6742
189 4JCA CIT 0.004272 0.4639 10.7784
190 2XD9 XD9 0.001847 0.46243 10.7784
191 2TOH HBI 0.001043 0.40473 10.9145
192 1PJS NAD 0.03843 0.40012 10.9145
193 2QIA U20 0.006215 0.40815 11.4504
194 4M7F BM3 0.0002258 0.47584 11.5044
195 3EJ0 11X 0.01212 0.40529 11.7347
196 1WL4 COA 0.001283 0.42516 12.0944
197 5D6C 57S 0.02345 0.42087 12.7273
198 4C4P GNP 0.02659 0.41409 14.0187
199 4NVP 7CH 0.003518 0.40134 14.8325
200 3RYC GTP 0.04944 0.40184 15.3846
201 4CO3 ATP 0.002764 0.41145 16.0714
202 3ZZS TRP 0.0001906 0.44444 16.9231
203 43CA NPO 0.03419 0.42496 17.9487
204 1SC3 MLI 0.02621 0.40867 18.1818
205 2XBP ATP 0.003849 0.41065 18.5841
206 1UQX MMA 0.0001592 0.43097 23.8938
207 2VWT PYR 0.000001051 0.51188 28.4644
208 3KPE TM3 0.01934 0.40384 30.7692
209 2V5K OXM 0.00000006082 0.56363 44.2509
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