Receptor
PDB id Resolution Class Description Source Keywords
1M0S 1.9 Å EC: 5.3.1.6 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG ID IR21) HAEMOPHILUS INFLUENZAE D-RIBOSE 5-PHOSPHATE ISOMERASE NORTHEAST STRUCTURAL GENOMICS CONSORTIUM IR21 HAEMOPHILUS INFLUENZAE STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVE NES
Ref.: D-RIBOSE-5-PHOSPHATE ISOMERASE, IR21 TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT A:501;
B:502;
Valid;
Valid;
none;
none;
submit data
192.124 C6 H8 O7 C(C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1M0S 1.9 Å EC: 5.3.1.6 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG ID IR21) HAEMOPHILUS INFLUENZAE D-RIBOSE 5-PHOSPHATE ISOMERASE NORTHEAST STRUCTURAL GENOMICS CONSORTIUM IR21 HAEMOPHILUS INFLUENZAE STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVE NES
Ref.: D-RIBOSE-5-PHOSPHATE ISOMERASE, IR21 TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1M0S - CIT C6 H8 O7 C(C(=O)O)C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1M0S - CIT C6 H8 O7 C(C(=O)O)C....
2 3ENW - 5RP C5 H11 O8 P C([C@H]([C....
3 3ENV - ABF C5 H11 O8 P C([C@@H]1[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1UJ6 Ki = 0.89 mM A5P C5 H13 O8 P C([C@H]([C....
2 1UJ5 Ki = 0.89 mM 5RP C5 H11 O8 P C([C@H]([C....
3 1M0S - CIT C6 H8 O7 C(C(=O)O)C....
4 1LK7 - DER C4 H9 O8 P C([C@@H]([....
5 3ENW - 5RP C5 H11 O8 P C([C@H]([C....
6 3ENV - ABF C5 H11 O8 P C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 HCA 0.576923 0.884615
3 MAH 0.44 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1M0S; Ligand: CIT; 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: 1m0s.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1M0S; Ligand: CIT; Similar sites found: 167
This union binding pocket(no: 2) in the query (biounit: 1m0s.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UPT GTP 0.01045 0.41884 None
2 1R4A GNP 0.01828 0.40977 None
3 3GGU 017 0.03055 0.40378 None
4 5A89 FMN 0.03289 0.41637 1.28205
5 5A89 ADP 0.03056 0.41637 1.28205
6 1DXY NAD 0.01874 0.41348 1.82648
7 1FS5 TLA 0.001794 0.40685 1.82648
8 1H82 FAD 0.01547 0.4435 2.28311
9 1H82 GZZ 0.01773 0.4435 2.28311
10 3GDN HBX 0.0473 0.41445 2.28311
11 3GDN FAD 0.04069 0.41133 2.28311
12 2R75 01G 0.001592 0.46991 2.73973
13 2AQJ FAD 0.0076 0.46268 2.73973
14 2AQJ TRP 0.007384 0.46268 2.73973
15 1VL1 CIT 0.0003568 0.43777 2.73973
16 4JK3 NAD 0.008618 0.43083 2.73973
17 4E5N NAD 0.01192 0.42877 2.73973
18 4J4H NAI 0.03052 0.42137 2.73973
19 4J4H 1J1 0.03052 0.42137 2.73973
20 5TTJ FAD 0.02479 0.42038 2.73973
21 1Q9I TEO 0.04273 0.41955 2.73973
22 1NVM NAD 0.0243 0.41484 2.73973
23 2NVK FAD 0.04346 0.40893 2.73973
24 5VKT NAP 0.03223 0.40499 2.73973
25 1KYQ NAD 0.01731 0.40254 2.73973
26 3UZO GLU 0.03001 0.40158 2.73973
27 5T2Z 017 0.03607 0.40124 3.0303
28 2RI1 GLP 0.0001382 0.45656 3.19635
29 5DN9 NAD 0.005285 0.44963 3.19635
30 5G3U ITW 0.0192 0.43076 3.19635
31 5G3U FDA 0.01573 0.43001 3.19635
32 3WQQ IB3 0.0276 0.41965 3.19635
33 5AYV NAP 0.01631 0.41228 3.19635
34 3GGO NAI 0.04492 0.40815 3.19635
35 3GGO ENO 0.04492 0.40815 3.19635
36 4ZFL 4NK 0.01876 0.40766 3.19635
37 5FI3 NAP 0.03646 0.40217 3.19635
38 2D2I NAP 0.02797 0.40034 3.19635
39 1YS4 NAP 0.001827 0.45861 3.65297
40 3ZEI AWH 0.007249 0.43744 3.65297
41 5FJN FAD 0.02632 0.42163 3.65297
42 5FJN BE2 0.02922 0.42163 3.65297
43 5VW2 NAP 0.02883 0.41863 3.65297
44 5VW2 FDA 0.02883 0.41863 3.65297
45 1Q0H FOM 0.03742 0.41573 3.65297
46 1Q0H NDP 0.03988 0.41573 3.65297
47 5N2I NAP 0.01344 0.41335 3.65297
48 1SC6 NAD 0.03449 0.4057 3.65297
49 3B9Q MLI 0.0108 0.40182 3.65297
50 2YYY NAP 0.005263 0.44462 4.10959
51 2BKX F6R 0.0006121 0.4307 4.10959
52 2RHO GSP 0.008686 0.42772 4.10959
53 1PS9 FAD 0.02171 0.42529 4.10959
54 5J7X FAD 0.02521 0.41905 4.10959
55 5XDT GDP 0.01585 0.41723 4.10959
56 4KQI RBZ 0.02542 0.41157 4.10959
57 4RJK TPP 0.02982 0.40433 4.10959
58 1JA9 NDP 0.03904 0.40285 4.10959
59 1JAY NAP 0.007206 0.42864 4.24528
60 4N8I COA 0.009549 0.42854 4.56621
61 1T9D P22 0.007697 0.41329 4.56621
62 4WB6 ATP 0.02345 0.40711 4.56621
63 3B1F NAD 0.02076 0.40543 4.56621
64 5EE5 GTP 0.01608 0.40943 4.69484
65 2YG3 FAD 0.00847 0.44632 5.02283
66 2Z3Y F2N 0.01445 0.4366 5.02283
67 5EB4 FAD 0.02152 0.42459 5.02283
68 3A06 FOM 0.03558 0.4091 5.02283
69 3A06 NDP 0.03263 0.4091 5.02283
70 4TSK NDP 0.03023 0.40274 5.02283
71 4DSU GDP 0.02318 0.40736 5.29101
72 3SM2 478 0.03328 0.41162 5.30303
73 2C7G ODP 0.02883 0.42781 5.47945
74 2C7G FAD 0.02963 0.42781 5.47945
75 1J49 NAD 0.01143 0.42722 5.47945
76 3AYI FAD 0.03548 0.42142 5.47945
77 3AYI HCI 0.0365 0.42142 5.47945
78 1YJQ NAP 0.01861 0.42094 5.47945
79 1VI2 NAD 0.0117 0.41803 5.47945
80 1OFU GDP 0.01067 0.41665 5.47945
81 4YRY FAD 0.0499 0.40647 5.47945
82 1N4W FAD 0.02264 0.42603 5.55556
83 4K81 GTP 0.03319 0.40064 5.84795
84 3A4V NAD 0.01543 0.42845 5.93607
85 3A4V PYR 0.01543 0.42845 5.93607
86 4AT0 FAD 0.02435 0.42753 5.93607
87 2VHW NAI 0.02512 0.41718 5.93607
88 1XKQ NDP 0.02738 0.41209 5.93607
89 4ZG4 VO4 ADP 0.01754 0.40914 5.93607
90 1U7T NAD 0.02595 0.40747 5.93607
91 4XB2 NDP 0.02202 0.40565 5.93607
92 4XB2 HSE 0.03456 0.40565 5.93607
93 3CIP ATP 0.04236 0.41038 6.25
94 1W5F G2P 0.005231 0.44046 6.39269
95 1ZH8 NAP 0.01278 0.42339 6.39269
96 2V2V V12 0.03307 0.41539 6.39269
97 4D79 ATP 0.0169 0.40489 6.39269
98 2BTO GTP 0.005647 0.43723 6.48148
99 1CF2 NAP 0.00795 0.43263 6.84932
100 2IYA UDP 0.01481 0.40186 6.84932
101 3BXF FBP 0.001332 0.46166 7.30594
102 3BXF 13P 0.001455 0.45555 7.30594
103 3WBF NAP 0.01031 0.42952 7.30594
104 3WBF API 0.01327 0.42867 7.30594
105 2NU8 COA 0.03114 0.40208 7.30594
106 2CFC NAD 0.03728 0.40049 7.30594
107 4FWE FAD 0.01546 0.43501 7.76256
108 4L50 D8X 0.001858 0.41941 7.76256
109 1OMO NAD 0.01602 0.41417 7.76256
110 2CUL FAD 0.03193 0.41063 7.76256
111 3M89 GSP 0.004253 0.40562 7.76256
112 5ITZ GTP 0.01258 0.4224 7.87402
113 5UAV NDP 0.01876 0.42395 8.21918
114 5UAV TFB 0.01876 0.42395 8.21918
115 4TXJ THM 0.02178 0.41391 8.21918
116 4HA6 FAD 0.04427 0.41014 8.21918
117 3LAD FAD 0.04519 0.40884 8.21918
118 3WYF GTP 0.02692 0.40536 8.21918
119 5I0H ADP BEF 0.0184 0.40481 8.21918
120 1NE7 AGP 0.001621 0.44864 8.6758
121 5THZ SAH 0.008768 0.42596 8.6758
122 2DBZ NAP 0.01488 0.42128 8.6758
123 5THY SAH 0.01312 0.41387 8.6758
124 3Q9T FAY 0.03945 0.40765 8.6758
125 1Z6Z NAP 0.02939 0.4071 8.6758
126 1GR0 NAD 0.04561 0.40133 8.6758
127 1EBF NAD 0.02936 0.4007 8.6758
128 1REO FAD 0.01733 0.42872 9.13242
129 4YNU FAD 0.03378 0.41738 9.13242
130 4YNU LGC 0.0384 0.41738 9.13242
131 3QVP FAD 0.0349 0.4158 9.13242
132 1WDK NAD 0.01527 0.41375 9.13242
133 4K26 NDP 0.02331 0.41354 9.13242
134 4J56 FAD 0.04844 0.40878 9.13242
135 5MPT SAH 0.01701 0.40476 9.13242
136 4CQM NAP 0.02634 0.40959 9.58904
137 3HRD FAD 0.03351 0.41508 10.0457
138 4C3Y FAD 0.04005 0.41087 10.0457
139 1RSG FAD 0.04614 0.40834 10.5023
140 5E4R NAP 0.02921 0.40604 10.9589
141 4XDZ NDP 0.02631 0.40454 10.9589
142 3ORF NAD 0.03659 0.40209 10.9589
143 1UXG NAD 0.04343 0.40631 11.4155
144 5LXT GTP 0.04756 0.42325 11.8721
145 4ZCC NAI 0.009317 0.4527 12.3288
146 4ZCC FAD 0.009317 0.4527 12.3288
147 3V2U ATP 0.02284 0.40175 12.7854
148 4HSU FAD 0.01707 0.43353 12.9032
149 4GUT FAD 0.01912 0.43249 12.9032
150 1NVT NAP 0.02008 0.40916 13.5889
151 2BNE U5P 0.02408 0.40058 13.6986
152 4W6Z 8ID 0.02515 0.41716 14.1553
153 4GUS FAD 0.02006 0.42973 14.2857
154 2E5V FAD 0.01503 0.43567 14.6119
155 4KP7 NAP 0.03978 0.41579 15.9817
156 4KP7 1UQ 0.03964 0.41277 15.9817
157 1H6C NDP 0.04142 0.4065 15.9817
158 2J9D ADP 0.009739 0.42205 17.6471
159 1GPE FAD 0.03805 0.41533 17.8082
160 5MBX SP5 0.03456 0.42342 22.3744
161 5MBX FAD 0.03456 0.42342 22.3744
162 2QCS ANP 0.02266 0.40788 22.3744
163 5GUD 2IT 0.03786 0.40861 25.1142
164 5GUD NDP 0.04732 0.40519 25.1142
165 5GUD CIT 0.04884 0.4017 25.1142
166 3FHI ANP 0.01497 0.41712 31.1688
167 1LOJ URI 0.01435 0.40398 47.1264
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