Receptor
PDB id Resolution Class Description Source Keywords
4EWN 1.9 Å EC: 4.1.3.- STRUCTURE OF HISF-D130V+D176V WITH BOUND RCDRP THERMOTOGA MARITIMA LYASE
Ref.: A SUGAR ISOMERIZATION REACTION ESTABLISHED ON VARIO (BETA-ALPHA)8-BARREL SCAFFOLDS IS BASED ON SUBSTRATE-ASSISTED CATALYSIS PROTEIN ENG.DES.SEL. V. 25 751 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0VR D:400;
Valid;
none;
Kd = 0.2 uM
351.246 C12 H18 N O9 P c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4EWN 1.9 Å EC: 4.1.3.- STRUCTURE OF HISF-D130V+D176V WITH BOUND RCDRP THERMOTOGA MARITIMA LYASE
Ref.: A SUGAR ISOMERIZATION REACTION ESTABLISHED ON VARIO (BETA-ALPHA)8-BARREL SCAFFOLDS IS BASED ON SUBSTRATE-ASSISTED CATALYSIS PROTEIN ENG.DES.SEL. V. 25 751 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4EWN Kd = 0.2 uM 0VR C12 H18 N O9 P c1ccc(c(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4EWN Kd = 0.2 uM 0VR C12 H18 N O9 P c1ccc(c(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4EWN Kd = 0.2 uM 0VR C12 H18 N O9 P c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0VR; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 137 1 1
2 0VR 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4EWN; Ligand: 0VR; Similar sites found: 161
This union binding pocket(no: 1) in the query (biounit: 4ewn.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4I9A NCN 0.001153 0.42974 1.97628
2 1RP0 AHZ 0.006201 0.42785 1.97628
3 3X01 AMP 0.01108 0.41675 1.97628
4 3A7R LAQ 0.02057 0.40624 1.97628
5 1WD4 AHR 0.01446 0.40445 1.97628
6 1TRD PGH 0.00005957 0.48241 2
7 2I0D MUT 0.04975 0.40607 2.0202
8 2F6U CIT 0.0001131 0.51477 2.13675
9 3KYF 5GP 5GP 0.0106 0.40673 2.1645
10 3PE2 E1B 0.02733 0.40761 2.37154
11 1L5Y BEF 0.0108 0.41485 2.58065
12 3EXS 5RP 0.0000316 0.52706 2.71493
13 3TDC 0EU 0.002673 0.4135 2.7668
14 4USQ FAD 0.01502 0.41177 2.7668
15 5DRB 5FJ 0.02883 0.40646 2.7668
16 4XQC NAD 0.03167 0.40442 2.7668
17 2PLK P3D 0.01051 0.40283 2.7668
18 2BTM PGA 0.00003768 0.47479 2.77778
19 1QDS PGA 0.00002866 0.48792 2.78884
20 5EYW PGA 0.00003806 0.47629 2.81124
21 2YPI PGA 0.0000729 0.50978 2.83401
22 4NAE 1GP 0.0001211 0.51759 3.11111
23 4BI7 PGA 0.00005528 0.47036 3.16206
24 1PS9 FMN 0.002242 0.43518 3.16206
25 2XMY CDK 0.02402 0.42188 3.16206
26 4RF7 ARG 0.01828 0.4091 3.16206
27 3QVP FAD 0.03271 0.40372 3.16206
28 5JKG 6LF 0.02645 0.40196 3.16206
29 5TTJ FAD 0.03071 0.40162 3.16206
30 3VKC FPQ 0.0001096 0.44852 3.55731
31 5MW4 5JU 0.01103 0.42439 3.55731
32 2OO0 PLP 0.005906 0.40649 3.55731
33 4UTU LRY 0.0001056 0.47703 3.93013
34 4UTW RFW 0.0001691 0.47487 3.93013
35 3TAO PGH 0.00007085 0.47656 3.95257
36 4WZH FMN 0.001501 0.44832 3.95257
37 3KRU FMN 0.00295 0.44319 3.95257
38 1OFD FMN 0.004648 0.43739 3.95257
39 1OFD AKG 0.00467 0.43494 3.95257
40 1UJP CIT 0.001393 0.42826 3.95257
41 1AL8 DHP 0.00705 0.42269 3.95257
42 1AL8 FMN 0.005183 0.42022 3.95257
43 1VYP TNF 0.006612 0.41693 3.95257
44 1VYP FMN 0.007129 0.41693 3.95257
45 4UWH JXM 0.008638 0.40287 3.95257
46 2FLI DX5 0.00003999 0.51272 4.09091
47 2FJK 13P 0.0008026 0.46019 4.34783
48 4QNW FMN 0.001318 0.44384 4.34783
49 4XH0 ADP 0.01234 0.4147 4.34783
50 5HSA FAS 0.01829 0.41452 4.34783
51 1DBT U5P 0.00429 0.40009 4.34783
52 1RBL CAP 0.006888 0.4129 4.58716
53 1Q6O LG6 0.0001011 0.48476 4.62963
54 2Q8Z NUP 0.00154 0.44442 4.74308
55 3UWV 2PG 0.001892 0.4367 4.74308
56 1JCM 137 0.001813 0.43146 4.74308
57 3GAY P6T 0.0007452 0.42481 4.74308
58 3ATY FMN 0.006852 0.41621 4.74308
59 1WB4 SXX 0.02163 0.4022 4.74308
60 4YMZ 13P 0.00004784 0.47279 4.78088
61 1LYX PGA 0.00003646 0.49804 4.83871
62 1EIX BMQ 0.007987 0.40464 4.89796
63 4N02 FNR 0.002822 0.43401 5.13834
64 1M5W DXP 0.006477 0.42932 5.13834
65 4HKP TKW 0.00408 0.4233 5.13834
66 1JXZ BCA 0.008399 0.41645 5.13834
67 4HKP 16B 0.004406 0.41627 5.13834
68 1NZY BCA 0.008575 0.41603 5.13834
69 5ABH YWN 0.007707 0.41229 5.13834
70 1B57 PGH 0.002848 0.40543 5.13834
71 4GYI ADP 0.009884 0.40408 5.13834
72 2QCD U5P 0.001974 0.43395 5.5336
73 4HA6 FAD 0.01412 0.42184 5.5336
74 1P4C FMN 0.01292 0.41147 5.5336
75 2GJN FMN 0.00002844 0.44465 5.79268
76 2GJN NIS 0.00003334 0.43144 5.79268
77 2RDT FMN 0.006379 0.41918 5.92885
78 2RDT 2RD 0.008894 0.41918 5.92885
79 2Q3R FMN 0.004743 0.41674 5.92885
80 3Q9T FAY 0.02403 0.40593 5.92885
81 1W8S FBP 0.006172 0.40084 5.92885
82 1X1Z BMP 0.007591 0.43862 5.95238
83 3BW2 FMN 0.00001305 0.4306 6.23306
84 5TH5 MET 0.008927 0.41947 6.32411
85 5OCS FMN 0.005969 0.41034 6.469
86 1DQX BMP 0.002895 0.42831 6.71937
87 4JIQ 1L5 0.004889 0.42454 6.71937
88 4JIQ FMN 0.004889 0.42454 6.71937
89 3E7O 35F 0.008462 0.41894 6.71937
90 2YNE YNE 0.04959 0.40891 6.71937
91 2YNE NHW 0.04959 0.40891 6.71937
92 1VKF CIT 0.000736 0.4008 6.91489
93 2VDH CAP 0.006244 0.41313 7.14286
94 2V63 CAP 0.006869 0.41124 7.14286
95 2V6A CAP 0.00665 0.4101 7.14286
96 1SW0 PGA 0.0001251 0.47064 7.25806
97 1HE1 AF3 0.02114 0.4035 7.38636
98 1UZD CAP 0.008438 0.40717 7.46269
99 3C56 PH4 0.002178 0.43201 7.50988
100 3OIX FMN 0.004424 0.42338 7.50988
101 3N9R TD3 0.001116 0.42292 7.50988
102 5AWQ GLC GLC 0.01046 0.41567 7.50988
103 2BLE 5GP 0.0000286 0.53181 7.62943
104 2HSA FMN 0.0002523 0.48928 7.90514
105 1OVD FMN 0.002545 0.45112 7.90514
106 2Q3O FMN 0.001255 0.44668 7.90514
107 3MJY FMN 0.003804 0.43795 7.90514
108 3MJY IJZ 0.003804 0.43795 7.90514
109 2B4G FMN 0.00632 0.42083 7.90514
110 3C3N FMN 0.01734 0.40984 7.90514
111 1UZH CAP 0.008892 0.40614 8.19672
112 4CW5 FMN 0.001789 0.43385 8.3004
113 2OEM 1AE 0.00387 0.40557 8.3004
114 4M5P FMN 0.00734 0.40993 8.69565
115 3B0P FMN 0.0002381 0.46829 9.09091
116 3CTL S6P 0.00154 0.43881 9.09091
117 3MI2 PFU 0.01568 0.4229 9.48617
118 1GVF PGH 0.0006489 0.42105 9.48617
119 1FDJ 2FP 0.002068 0.41633 9.48617
120 4V15 PLP 0.005448 0.40006 9.88142
121 2Z6I FMN 0.00008853 0.44733 9.93976
122 4Q4K FMN 0.00001164 0.54604 10.2767
123 5CSS G3P 0.000002048 0.52349 10.6195
124 4XP7 FNR 0.001676 0.43512 10.6719
125 5DEY 59T 0.02231 0.40453 11.0672
126 3QXV MTX 0.00888 0.40064 11.1111
127 2C6Q NDP 0.0004232 0.49571 11.4625
128 2C6Q IMP 0.0001799 0.48913 11.4625
129 4IGH FMN 0.003327 0.46717 11.8577
130 4IGH ORO 0.003327 0.46717 11.8577
131 4IGH 1EA 0.003327 0.46717 11.8577
132 1G4U AF3 0.01142 0.42006 12.253
133 2TPS TPS 0.0006489 0.46518 12.3348
134 1F76 FMN 0.004623 0.42566 13.0435
135 5ODQ FAD 0.02523 0.40849 13.0435
136 2NVA PL2 0.01337 0.40423 13.0435
137 3QH2 3NM 0.000009252 0.48247 13.4387
138 4YRY FAD 0.02753 0.40661 13.4387
139 4JEJ 1GP 0.000002474 0.53738 13.9344
140 3LF0 ATP 0.01041 0.40467 14.0351
141 2Z6J FMN 0.00008268 0.51201 14.2292
142 1ME8 RVP 0.00023 0.50137 14.2292
143 5M67 ADE 0.03554 0.4058 14.2292
144 1GPE FAD 0.04121 0.40029 14.6245
145 1WDD CAP 0.005564 0.4136 15.0198
146 1LBF 137 0.001117 0.45588 15.3846
147 4IXH IMP 0.00001761 0.4625 16.2055
148 3W9Z FMN 0.001525 0.43696 16.6008
149 3OVR 5SP 0.0003409 0.47252 17.1053
150 1ICP FMN 0.0007992 0.46579 17.3913
151 3KDN CAP 0.008692 0.43485 17.3913
152 1KBJ FMN 0.003175 0.43323 17.3913
153 4AF0 IMP 0.00005387 0.50907 18.1818
154 1KBI PYR 0.002645 0.43846 18.1818
155 1TB3 FMN 0.01367 0.40908 21.7391
156 1ZFJ IMP 0.000627 0.45643 23.7154
157 4ORM 2V6 0.001621 0.48244 28.4585
158 4ORM FMN 0.001621 0.48244 28.4585
159 4ORM ORO 0.001621 0.48244 28.4585
160 2Y88 2ER 0.0000001663 0.65065 41.3934
161 5A5W GUO 0.00000002206 0.70028 41.8972
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