Receptor
PDB id Resolution Class Description Source Keywords
1OX5 2.5 Å EC: 2.4.2.- TOWARDS UNDERSTANDING THE MECHANISM OF THE COMPLEX CYCLIZATION REACTION CATALYZED BY IMIDAZOLE G LYCEROPHOSPHATE SYNTHASE SACCHAROMYCES CEREVISIAE COMPLEX CYCLIZATION; IMIDAZOLE GLYCEROPHOSPHATE SYNTHASE TRANSFERASE LYASE
Ref.: TOWARDS UNDERSTANDING THE MECHANISM OF THE COMPLEX CYCLIZATION REACTION CATALYZED BY IMIDAZOLE GLYCEROPHOSPHATE SYNTHASE:CRYSTAL STRUCTURES OF A TERNARY COMPLEX AND THE FREE ENZYME BIOCHEMISTRY V. 42 7003 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1PR A:991;
B:891;
Valid;
Valid;
none;
none;
submit data
581.363 C15 H29 N5 O15 P2 c1nc(...
NI A:902;
Part of Protein;
none;
submit data
58.693 Ni [Ni+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1OX5 2.5 Å EC: 2.4.2.- TOWARDS UNDERSTANDING THE MECHANISM OF THE COMPLEX CYCLIZATION REACTION CATALYZED BY IMIDAZOLE G LYCEROPHOSPHATE SYNTHASE SACCHAROMYCES CEREVISIAE COMPLEX CYCLIZATION; IMIDAZOLE GLYCEROPHOSPHATE SYNTHASE TRANSFERASE LYASE
Ref.: TOWARDS UNDERSTANDING THE MECHANISM OF THE COMPLEX CYCLIZATION REACTION CATALYZED BY IMIDAZOLE GLYCEROPHOSPHATE SYNTHASE:CRYSTAL STRUCTURES OF A TERNARY COMPLEX AND THE FREE ENZYME BIOCHEMISTRY V. 42 7003 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1OX5 - 1PR C15 H29 N5 O15 P2 c1nc(c(n1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1OX5 - 1PR C15 H29 N5 O15 P2 c1nc(c(n1[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1OX5 - 1PR C15 H29 N5 O15 P2 c1nc(c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1PR; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 1PR 1 1
2 FAI 0.593407 0.918919
3 2ER 0.566038 0.934211
4 JLN 0.510417 0.893333
5 AMZ 0.494624 0.918919
6 C2R 0.463158 0.906667
7 NIA 0.424242 0.804878
8 AAM 0.421569 0.820513
9 GUO 0.419643 0.894737
10 AIR 0.410526 0.878378
11 6IA 0.409091 0.776471
12 A 0.405941 0.820513
13 AMP 0.405941 0.820513
14 2SA 0.401786 0.8375
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1OX5; Ligand: 1PR; Similar sites found: 105
This union binding pocket(no: 1) in the query (biounit: 1ox5.bio2) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Z7R STU 0.008509 0.40301 1.24611
2 2Q3R FMN 0.0007053 0.40102 1.6129
3 1KBI PYR 0.0008512 0.42165 1.76125
4 4M5P FMN 0.0009798 0.40028 1.9656
5 1KBJ FMN 0.0006246 0.4228 2.18447
6 2ZRU FMN 0.002387 0.41876 2.44565
7 1TV5 FMN 0.001788 0.41605 2.48307
8 1TB3 FMN 0.001692 0.417 2.55682
9 2RDT 2RD 0.0022 0.41393 2.58398
10 2RDT FMN 0.00126 0.41167 2.58398
11 4XH0 ADP 0.006552 0.44595 2.97767
12 4ORM 2V6 0.005024 0.42629 2.99252
13 4ORM ORO 0.005024 0.42629 2.99252
14 4ORM FMN 0.005024 0.42629 2.99252
15 1OFD AKG 0.001463 0.42354 3.06306
16 1OFD FMN 0.004734 0.40574 3.06306
17 2WPF FAD 0.03609 0.4021 3.23232
18 2WPF WPF 0.03723 0.40149 3.23232
19 4JIQ 1L5 0.0008883 0.41738 3.44828
20 4JIQ FMN 0.0008883 0.41738 3.44828
21 4AF0 IMP 0.0008258 0.40575 3.6036
22 2HSA FMN 0.0007421 0.42945 3.9801
23 5OCS FMN 0.002498 0.43317 4.04313
24 2FLI DX5 0.0007705 0.404 4.09091
25 4RW3 IPD 0.005592 0.44188 4.30464
26 2CDO GAL AAL GAL AAL GAL AAL 0.01915 0.41363 4.375
27 4YMZ 13P 0.0002422 0.51185 4.38247
28 1UJP CIT 0.0005877 0.46579 4.42804
29 1AL8 FMN 0.0004019 0.4222 4.45682
30 1AL8 DHP 0.002443 0.4108 4.45682
31 4Q4K FMN 0.0003481 0.43257 4.48179
32 3C0G 3AM 0.006953 0.42817 4.5584
33 2Q3O FMN 0.0007146 0.40891 4.60358
34 5C03 AGS 0.01031 0.40881 4.67836
35 1GTE FMN 0.003538 0.4096 4.68468
36 4RLQ 3SK 0.0266 0.411 4.81696
37 5EYW PGA 0.0003576 0.50318 4.81928
38 3E8N ATP 0.00881 0.40199 4.98534
39 2B4G FMN 0.001506 0.41266 5.04732
40 4QNW FMN 0.0003203 0.41594 5.10204
41 1OYB HBA 0.001346 0.4144 5.25
42 1OYB FMN 0.001222 0.40319 5.25
43 1Z44 FMN 0.0008548 0.46766 5.32544
44 1Z42 FMN 0.002388 0.4509 5.32544
45 3NZ1 3NY 0.004694 0.46297 5.36398
46 3VKC FPQ 0.0007749 0.40432 5.59441
47 1LBF 137 0.002861 0.40195 5.66802
48 2TPS TPS 0.0009101 0.4181 5.72687
49 5CSS G3P 0.00006345 0.4089 5.75221
50 2GOU FMN 0.001127 0.428 5.75342
51 1VYP FMN 0.0007324 0.42033 5.76923
52 1VYP TNF 0.0005766 0.42011 5.76923
53 2WQN ADP 0.008364 0.42423 5.80645
54 1IR2 CAP 0.007474 0.40544 5.89474
55 4IGH 1EA 0.00793 0.41842 5.91398
56 4IGH FMN 0.00793 0.41842 5.91398
57 4IGH ORO 0.00793 0.41842 5.91398
58 4CC6 L5Y 0.01282 0.42333 5.97484
59 5C5T AKG 0.02989 0.40428 6.14035
60 1KPG 16A 0.02027 0.4018 6.27178
61 5KO1 6UY 0.004457 0.42935 6.36042
62 4TMC FMN 0.0009353 0.4406 6.45161
63 4TMC HBA 0.001534 0.42484 6.45161
64 3GNI ATP 0.00866 0.40574 6.45161
65 3N9R TD3 0.01996 0.4094 6.51466
66 3MJY FMN 0.002947 0.41026 6.6474
67 3MJY IJZ 0.002947 0.41026 6.6474
68 5HZX 2GE 0.005516 0.4375 6.81818
69 3BW2 FMN 0.0003008 0.44621 7.04607
70 3KRU FMN 0.002218 0.41511 7.28863
71 1OVD FMN 0.001727 0.42437 7.3955
72 1OVD ORO 0.001727 0.42437 7.3955
73 2FJK 13P 0.00984 0.42488 7.54098
74 1ME8 RVP 0.006607 0.40106 7.75348
75 3B0P FMN 0.00003346 0.42237 8.28571
76 3W9Z FMN 0.0003712 0.40143 8.38509
77 2GJN FMN 0.0002756 0.45147 8.53659
78 2GJN NIS 0.0003884 0.43873 8.53659
79 2V68 CAP 0.007431 0.40867 8.57143
80 1UUO ORO 0.006337 0.41629 8.60215
81 1UUO BRF 0.006873 0.41629 8.60215
82 4WZH FMN 0.002956 0.41032 8.93372
83 2BLE 5GP 0.002985 0.40459 9.53679
84 4YMJ 4EJ 0.0111 0.43284 9.53947
85 1DQX BMP 0.001151 0.40199 9.73783
86 5NBW 8SK 0.02585 0.4001 9.81308
87 2C6Q NDP 0.001725 0.43095 10.2564
88 2C6Q IMP 0.001896 0.40089 10.2564
89 1W6P NDG GAL 0.02896 0.40329 10.4478
90 1EP2 ORO 0.002748 0.41395 10.6109
91 1EP2 FMN 0.002671 0.40645 10.6109
92 2Y88 2ER 0.0000000006864 0.67778 11.4754
93 2F6U CIT 0.0008502 0.48998 11.5385
94 2A19 ANP 0.002725 0.45285 11.6197
95 4JEJ 1GP 0.00006212 0.408 11.8852
96 1ICP FMN 0.00103 0.42392 12.234
97 2Z6J FMN 0.0001905 0.45232 12.3494
98 1P4C FMN 0.004793 0.40069 12.8947
99 4Q5H ANP 0.001829 0.44324 13.1579
100 5F7Y GLC GAL NAG GAL FUC A2G 0.02277 0.40283 14.1667
101 2Z6I FMN 0.0002442 0.42568 15.6627
102 4UTU LRY 0.0001318 0.40198 17.0306
103 4UTW RFW 0.0001308 0.50098 18.7773
104 5L8L ADP 0.002694 0.4531 20.5128
105 5A5W GUO 0.0000000002076 0.70722 41.8972
Pocket No.: 2; Query (leader) PDB : 1OX5; Ligand: 1PR; Similar sites found: 15
This union binding pocket(no: 2) in the query (biounit: 1ox5.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5AWM ANP 0.01893 0.41056 1.77665
2 5I35 ANP 0.01819 0.40068 2.03562
3 4D4U FUC NDG GAL FUC 0.02501 0.41037 2.22222
4 4D4U FUC GAL NAG 0.04379 0.40024 2.22222
5 2AXR ABL 0.02701 0.41084 3.24324
6 5M06 ADP 0.02115 0.40091 3.62319
7 5DA3 58V 0.02075 0.40854 4.5283
8 1O68 KIV 0.04149 0.40068 5.09091
9 4RDL FUC GAL NDG FUC 0.04096 0.40176 5.19481
10 1IA9 ANP 0.01231 0.40207 5.71429
11 3I7V ATP 0.03267 0.40152 7.46269
12 4CNO 9PY 0.01109 0.43159 10.7143
13 5KXE 6Y2 0.01858 0.42112 11.1111
14 5X8I SQZ 0.01112 0.40731 11.2717
15 5LXM ADP 0.01716 0.40187 13.1579
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