Receptor
PDB id Resolution Class Description Source Keywords
2Y88 1.33 Å EC: 5.3.1.24 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS PHOSPHORIBOSYL ISOMERASE (VARIANT D11N) WITH BOUND PRFAR MYCOBACTERIUM TUBERCULOSIS AROMATIC AMINO ACID BIOSYNTHESIS ISOMERASE TIM-BARREL HISBIOSYNTHESIS TRYPTOPHAN BIOSYNTHESIS
Ref.: BISUBSTRATE SPECIFICITY IN HISTIDINE/TRYPTOPHAN BIOSYNTHESIS ISOMERASE FROM MYCOBACTERIUM TUBERCULO ACTIVE SITE METAMORPHOSIS. PROC.NATL.ACAD.SCI.USA V. 108 3554 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2ER A:1246;
Valid;
none;
submit data
577.331 C15 H25 N5 O15 P2 c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Y88 1.33 Å EC: 5.3.1.24 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS PHOSPHORIBOSYL ISOMERASE (VARIANT D11N) WITH BOUND PRFAR MYCOBACTERIUM TUBERCULOSIS AROMATIC AMINO ACID BIOSYNTHESIS ISOMERASE TIM-BARREL HISBIOSYNTHESIS TRYPTOPHAN BIOSYNTHESIS
Ref.: BISUBSTRATE SPECIFICITY IN HISTIDINE/TRYPTOPHAN BIOSYNTHESIS ISOMERASE FROM MYCOBACTERIUM TUBERCULO ACTIVE SITE METAMORPHOSIS. PROC.NATL.ACAD.SCI.USA V. 108 3554 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2Y88 - 2ER C15 H25 N5 O15 P2 c1nc(c(n1[....
2 2Y85 - 137 C12 H18 N O9 P c1ccc(c(c1....
70% 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 2Y88 - 2ER C15 H25 N5 O15 P2 c1nc(c(n1[....
2 2Y85 - 137 C12 H18 N O9 P c1ccc(c(c1....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2Y88 - 2ER C15 H25 N5 O15 P2 c1nc(c(n1[....
2 2Y85 - 137 C12 H18 N O9 P c1ccc(c(c1....
3 5AB3 - 2ER C15 H25 N5 O15 P2 c1nc(c(n1[....
4 5G4W - GUO C15 H25 N5 O15 P2 c1nc(c(n1[....
5 5A5W - GUO C15 H25 N5 O15 P2 c1nc(c(n1[....
6 5AHF - GUO C15 H25 N5 O15 P2 c1nc(c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2ER; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 2ER 1 1
2 FAI 0.647727 0.931507
3 1PR 0.566038 0.934211
4 JLN 0.542553 0.905405
5 AMZ 0.494624 0.931507
6 GUO 0.472222 0.958904
7 C2R 0.463158 0.918919
8 NIA 0.424242 0.8375
9 A 0.405941 0.831169
10 AMP 0.405941 0.831169
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Y88; Ligand: 2ER; Similar sites found: 170
This union binding pocket(no: 1) in the query (biounit: 2y88.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ZHL NAG GAL GAL NAG 0.008086 0.43354 None
2 4POS NAG SIA GAL 0.03636 0.40395 0.819672
3 4Q5H ANP 0.006728 0.42602 1.14943
4 1U5R ATP 0.01587 0.4117 1.22951
5 4GJY OGA 0.03333 0.41068 1.70213
6 3RGA LSB 0.0007059 0.47668 2.04918
7 2BLE 5GP 0.00009817 0.42441 2.04918
8 3C8F MT2 0.01631 0.41857 2.04918
9 1Z48 FMN 0.001834 0.45678 2.45902
10 1Z44 FMN 0.002288 0.4565 2.45902
11 1Z41 FMN 0.003218 0.44506 2.45902
12 1Z42 FMN 0.007494 0.4352 2.45902
13 3GLC R5P 0.008617 0.43215 2.45902
14 2PHT MAN MAN MAN BMA MAN 0.03137 0.4073 2.45902
15 3B00 16A 0.03203 0.40683 2.45902
16 4OOE FOM 0.02863 0.40245 2.45902
17 4IAW LIZ 0.03778 0.40308 2.65957
18 4WVW SLT 0.02141 0.40455 2.77778
19 2C6Q IMP 0.0002003 0.47138 2.86885
20 1H2K OGA 0.02472 0.41788 2.86885
21 2WA4 069 0.01722 0.417 2.86885
22 1H2M OGA 0.02779 0.4147 2.86885
23 5GMH RX8 0.02071 0.41294 2.86885
24 3P3N AKG 0.03449 0.40923 2.86885
25 5E89 TD2 0.01123 0.41895 2.8777
26 1DBT U5P 0.001048 0.45977 2.92887
27 3EXS 5RP 0.0001632 0.52475 3.16742
28 2NVA PL2 0.001853 0.42781 3.27869
29 1ONX ASP 0.03416 0.41301 3.27869
30 2WET TRP 0.02684 0.41082 3.27869
31 3T7V MD0 0.04291 0.40757 3.27869
32 2XN5 FUN 0.03898 0.40237 3.27869
33 5JOX EDG 0.04975 0.4003 3.27869
34 2ET1 GLV 0.03601 0.41238 3.48259
35 5DCH 1YO 0.04462 0.40708 3.64583
36 3X01 AMP 0.01286 0.4381 3.68852
37 2PLK P3D 0.002493 0.43522 3.68852
38 4FE2 ASP 0.04605 0.40344 3.68852
39 2PUL ACP 0.02381 0.40316 3.68852
40 3NEM ATP 0.03838 0.40272 3.68852
41 3NY4 SMX 0.03173 0.40023 3.68852
42 1DZK PRZ 0.01468 0.41332 3.82166
43 1SN0 T44 0.03347 0.40235 3.84615
44 3ESS 18N 0.02823 0.41686 3.91304
45 2FLI DX5 0.00002703 0.41731 4.09091
46 4HKP 16B 0.001815 0.44879 4.09836
47 3GAY P6T 0.001689 0.44639 4.09836
48 4HKP TKW 0.00341 0.42593 4.09836
49 1OFD FMN 0.0006555 0.42034 4.09836
50 3WWX DIA 0.02651 0.40559 4.09836
51 2PUZ NIG 0.0468 0.40549 4.09836
52 1OFD AKG 0.002435 0.40459 4.09836
53 1OBD ATP 0.03191 0.40341 4.09836
54 4JNJ BTN 0.03192 0.4001 4.34783
55 1EIX BMQ 0.001288 0.4598 4.4898
56 1QDS PGA 0.00009592 0.53659 4.5082
57 4I9A NCN 0.002741 0.44438 4.5082
58 1LBF 137 0.001373 0.4301 4.5082
59 1VYP TNF 0.004439 0.41498 4.5082
60 1VYP FMN 0.0056 0.40801 4.5082
61 1NC4 DOF 0.02666 0.41939 4.52489
62 4QM9 CYS 0.0476 0.4038 4.62428
63 3A6T 8OG 0.01052 0.42032 4.65116
64 1IA9 ANP 0.005105 0.42809 4.91803
65 2D0V PQQ 0.009108 0.4133 4.91803
66 4JIQ 1L5 0.004951 0.41022 4.91803
67 1SW0 PGA 0.0002435 0.50985 5.32787
68 2OO0 PLP 0.0004473 0.48618 5.32787
69 1OJJ GLC GAL 0.00335 0.46239 5.32787
70 4BWL MN9 0.01957 0.42856 5.32787
71 1ME8 RVP 0.001579 0.40794 5.32787
72 3HMO STU 0.02176 0.40506 5.32787
73 1PVN MZP 0.0006747 0.40481 5.32787
74 3QO8 SSA 0.02245 0.4044 5.32787
75 3PDT ADP 0.0291 0.40209 5.32787
76 4F9C 0SX 0.01688 0.4104 5.55556
77 1OGZ EQU 0.02385 0.40984 5.6
78 1GT4 UNA 0.01805 0.40899 5.66038
79 5EYW PGA 0.0001072 0.54094 5.7377
80 2OVW CBI 0.00396 0.46377 5.7377
81 2Q3O FMN 0.001387 0.44291 5.7377
82 4QNW FMN 0.002744 0.43338 5.7377
83 2Q8Z NUP 0.002501 0.42855 5.7377
84 3ANY 2A3 0.0259 0.41654 5.7377
85 4TMC HBA 0.006235 0.40879 5.7377
86 1ZTH ADP 0.02952 0.40867 5.7377
87 3TDV GDP 0.01967 0.40401 5.7377
88 2WK1 SAH 0.01343 0.40276 5.7377
89 1ZP9 ATP 0.03143 0.40043 5.7377
90 3OYW TDG 0.005215 0.45732 5.97015
91 4XT2 43L 0.009444 0.40666 5.98291
92 1OGX EQU 0.01626 0.41462 6.10687
93 1NJJ ORX 0.004961 0.42198 6.14754
94 2VD9 IN5 0.0226 0.40426 6.14754
95 3WG3 A2G GAL NAG FUC 0.02977 0.41523 6.17978
96 2FKA BEF 0.00858 0.44537 6.20155
97 3BW2 FMN 0.0002742 0.44845 6.50407
98 1AL8 FMN 0.002268 0.43036 6.55738
99 2B3B GLC 0.03481 0.40862 6.55738
100 4IGH ORO 0.006627 0.4064 6.55738
101 4IGH 1EA 0.006627 0.4064 6.55738
102 4IGH FMN 0.006627 0.4064 6.55738
103 2B3B BGC 0.04856 0.40087 6.55738
104 2BTM PGA 0.00007089 0.55038 6.96721
105 4RW3 IPD 0.01947 0.42205 6.96721
106 5OCS FMN 0.008651 0.41751 6.96721
107 4OCV ANP 0.01281 0.40962 6.96721
108 2YPI PGA 0.0002761 0.51305 7.37705
109 2B4G FMN 0.002938 0.41673 7.37705
110 1G72 PQQ 0.01134 0.40897 7.37705
111 1F52 ADP 0.03548 0.40106 7.37705
112 2XCM ADP 0.03099 0.40073 7.6087
113 1UJP CIT 0.00128 0.45992 7.74908
114 1G4U AF3 0.02475 0.42181 7.78689
115 4BS0 6NT 0.02292 0.4183 7.78689
116 1BWV CAP 0.0128 0.40964 7.78689
117 4IXH IMP 0.00005557 0.49907 8.19672
118 2V68 CAP 0.004133 0.42883 8.19672
119 1IR1 CAP 0.009167 0.41317 8.19672
120 4K37 SAM 0.017 0.41025 8.19672
121 1XTT U5P 0.02299 0.40391 8.33333
122 2FJK 13P 0.00223 0.4665 8.60656
123 3PUR 2HG 0.00846 0.44686 8.60656
124 2HSA FMN 0.0009181 0.43113 9.01639
125 1TUF AZ1 0.007558 0.40527 9.01639
126 1Q7L GLY 0.0366 0.41564 9.09091
127 1EPB REA 0.02335 0.40357 9.14634
128 4YMZ 13P 0.0002199 0.52455 9.16335
129 2Z6I FMN 0.00002113 0.52186 9.42623
130 2Z6J FMN 0.00003105 0.48867 9.42623
131 4KU7 PCG 0.01008 0.42873 9.80392
132 1W8S FBP 0.001642 0.46356 9.83607
133 2R00 OEG 0.03331 0.40867 9.83607
134 4JEJ 1GP 0.000003946 0.40533 9.83607
135 1GXU 2HP 0.01435 0.43709 9.89011
136 3B0P FMN 0.0001269 0.51243 10.2459
137 2V67 CAP 0.004413 0.42423 10.2459
138 2VDH CAP 0.004622 0.42334 10.6557
139 1IR2 CAP 0.005226 0.42097 10.6557
140 3VKC FPQ 0.001416 0.4461 11.0656
141 4M5P FMN 0.007435 0.41417 11.0656
142 1SU2 ATP 0.02139 0.40228 11.3208
143 1OX5 1PR 0.0000000006864 0.67778 11.4754
144 2WQN ADP 0.006165 0.43946 11.8852
145 1TV5 FMN 0.001037 0.43505 11.8852
146 2NSX IFM 0.01985 0.407 11.8852
147 4UTU LRY 0.0001837 0.51019 12.2271
148 3W9Z FMN 0.0009182 0.46242 12.7049
149 2C49 ADN 0.002758 0.44425 12.7049
150 4Q4K FMN 0.00001653 0.44054 12.7049
151 4AF0 IMP 0.0001045 0.40511 12.7049
152 4K3H 1OM 0.009478 0.41252 12.7119
153 2F6U CIT 0.00002178 0.58552 12.8205
154 4R38 RBF 0.01519 0.40322 13.5714
155 1UZH CAP 0.005338 0.42056 14.7541
156 1EP2 FMN 0.002512 0.4167 14.7541
157 4LRJ ANP 0.01445 0.41366 14.7929
158 2GJN FMN 0.00004912 0.49271 15.1639
159 2GJN NIS 0.00007091 0.47834 15.1639
160 2BES RES 0.02826 0.40609 15.6977
161 4NAE 1GP 0.00001312 0.60522 16.4444
162 3OVR 5SP 0.00004961 0.50576 16.6667
163 1GVF PGH 0.001229 0.49118 18.0328
164 1KJ1 MAN 0.04709 0.40078 18.3486
165 3CTL S6P 0.0007078 0.46344 19.9134
166 3QH2 3NM 0.000585 0.50854 20.8145
167 1M5W DXP 0.04142 0.40841 20.9877
168 1VHN FMN 0.007014 0.43665 25.4098
169 2XUM OGA 0.03532 0.40867 35
170 4EWN 0VR 0.0000001663 0.65065 41.3934
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