Receptor
PDB id Resolution Class Description Source Keywords
2XWL 1.49 Å EC: 2.7.7.60 CRYSTAL STRUCTURE OF ISPD FROM MYCOBACTERIUM SMEGMATIS IN CO WITH CTP AND MG MYCOBACTERIUM SMEGMATIS TRANSFERASE MEP PATHWAY
Ref.: STRUCTURAL AND FUNCTIONAL STUDIES ON MYCOBACTERIAL ENZYMES ACTA CRYSTALLOGR.,SECT.D V. 67 403 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CTP A:301;
B:301;
Valid;
Valid;
none;
none;
submit data
483.156 C9 H16 N3 O14 P3 C1=CN...
MG A:300;
B:300;
Invalid;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XWL 1.49 Å EC: 2.7.7.60 CRYSTAL STRUCTURE OF ISPD FROM MYCOBACTERIUM SMEGMATIS IN CO WITH CTP AND MG MYCOBACTERIUM SMEGMATIS TRANSFERASE MEP PATHWAY
Ref.: STRUCTURAL AND FUNCTIONAL STUDIES ON MYCOBACTERIAL ENZYMES ACTA CRYSTALLOGR.,SECT.D V. 67 403 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2XWL - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
2 2XWM - C5P C9 H14 N3 O8 P C1=CN(C(=O....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2XWL - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
2 2XWM - C5P C9 H14 N3 O8 P C1=CN(C(=O....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 1I52 - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
2 1INI - CDM C14 H25 N3 O14 P2 C[C@](CO)(....
3 2XWL - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
4 2XWM - C5P C9 H14 N3 O8 P C1=CN(C(=O....
5 4NAL ic50 = 2.2 uM H70 C10 H4 Br3 Cl2 N O c1c(cc(c(c....
6 5MRO ic50 = 2 uM Q9P C12 H9 Cl N4 O c1ccc(cc1)....
7 5HS2 - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CTP; Similar ligands found: 83
No: Ligand ECFP6 Tc MDL keys Tc
1 CTP 1 1
2 CDP 0.895522 1
3 CAR 0.753623 0.985507
4 C 0.753623 0.985507
5 C5P 0.753623 0.985507
6 7XL 0.74026 0.944444
7 C2G 0.734177 0.957747
8 C5G 0.702381 0.944444
9 CDM 0.690476 0.894737
10 CDC 0.678571 0.82716
11 CXY 0.674419 0.944444
12 CDP MG 0.662338 0.90411
13 UTP 0.620253 0.942029
14 1AA 0.617021 0.906667
15 DCP 0.609756 0.90411
16 CTN 0.608696 0.857143
17 AR3 0.608696 0.857143
18 91P 0.582524 0.851852
19 I5A 0.577465 0.816901
20 C C 0.568182 0.929577
21 UDP 0.54321 0.942029
22 2AA 0.542056 0.693878
23 MCN 0.542056 0.819277
24 C3P 0.538462 0.942857
25 YYY 0.52381 0.90411
26 PMT 0.52381 0.85
27 GCQ 0.523256 0.90411
28 CSQ 0.520408 0.905405
29 CSV 0.520408 0.905405
30 16B 0.518519 0.917808
31 PCD 0.517544 0.781609
32 C2P 0.5 0.957143
33 GPC 0.495575 0.819277
34 FN5 0.495413 0.871795
35 CSF 0.491071 0.871795
36 DKZ 0.481013 0.746667
37 8GT 0.473118 0.907895
38 UNP 0.47191 0.915493
39 TKW 0.46988 0.971429
40 H6Y 0.463158 0.855263
41 5HM 0.458824 0.958333
42 G C 0.45614 0.8375
43 MGT 0.453608 0.829268
44 UDH 0.452632 0.844156
45 UPP 0.452632 0.888889
46 UFM 0.447917 0.888889
47 GDU 0.447917 0.888889
48 GUD 0.447917 0.888889
49 UPG 0.447917 0.888889
50 DCM 0.447059 0.890411
51 DC 0.447059 0.890411
52 UFG 0.434343 0.842105
53 U2F 0.434343 0.842105
54 UPF 0.434343 0.842105
55 U5P 0.433735 0.927536
56 URM 0.43299 0.876712
57 660 0.43299 0.876712
58 UP5 0.432432 0.857143
59 5GW 0.431579 0.890411
60 UPU 0.430108 0.887324
61 U A C C 0.428571 0.846154
62 C5P SIA 0.423729 0.893333
63 DOC 0.423529 0.890411
64 G3N 0.421569 0.890411
65 G G G C 0.421488 0.85
66 G8D 0.421053 0.907895
67 UDX 0.42 0.888889
68 UAD 0.42 0.888889
69 A G C C 0.418033 0.848101
70 2KH 0.417582 0.915493
71 3UC 0.417476 0.842105
72 4GW 0.415842 0.866667
73 UGA 0.411765 0.901408
74 V12 0.411765 0.75
75 UGB 0.411765 0.901408
76 USQ 0.411765 0.780488
77 CG2 0.410256 0.873418
78 GEO 0.407407 0.783784
79 G C C C 0.404762 0.860759
80 NVG 0.403846 0.731707
81 44P 0.402299 0.902778
82 8OD 0.402062 0.855263
83 A U C C 0.4 0.835443
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XWL; Ligand: CTP; 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: 2xwl.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2XWL; Ligand: CTP; Similar sites found: 94
This union binding pocket(no: 2) in the query (biounit: 2xwl.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BME GNP 0.009937 0.40374 2.15054
2 5JWC FAD 0.003124 0.4417 2.24215
3 2WPF WPF 0.02263 0.43516 2.24215
4 1V59 FAD 0.006146 0.43778 2.69058
5 2HQM FAD 0.01148 0.42199 2.69058
6 2NVK FAD 0.002243 0.45509 3.13901
7 3LAD FAD 0.007868 0.42989 3.13901
8 5MZI FYK 0.0232 0.41829 3.13901
9 5MZI FAD 0.02407 0.41748 3.13901
10 1H82 GZZ 0.02905 0.41461 3.13901
11 1H82 FAD 0.0251 0.41461 3.13901
12 4TM3 FAD 0.04559 0.40803 3.13901
13 3IHG FAD 0.01658 0.40061 3.13901
14 3GD4 FAD 0.005671 0.43171 3.58744
15 1P77 ATR 0.01192 0.41512 3.58744
16 2BO4 FLC 0.006554 0.41346 3.58744
17 2YQS UD1 0.0001831 0.41318 3.58744
18 5TTJ FAD 0.02106 0.40653 3.58744
19 1XHC FAD 0.02149 0.4032 3.58744
20 1SS4 GSH 0.004417 0.41171 3.92157
21 2D7I UDP 0.002195 0.4367 4.03587
22 3LXD FAD 0.007484 0.42384 4.03587
23 4TXI FAD 0.01259 0.40983 4.03587
24 1E1M FAD 0.03632 0.40523 4.03587
25 2V3A FAD 0.02173 0.40494 4.03587
26 5UFQ GNP 0.005965 0.41034 4.21687
27 3SQP FAD 0.0481 0.43255 4.4843
28 4J56 FAD 0.009952 0.42675 4.4843
29 4P5Z Q7M 0.01432 0.41159 4.4843
30 5TE1 7A2 0.01344 0.40797 4.4843
31 3T31 FAD 0.03506 0.40667 4.4843
32 3T31 DCQ 0.03722 0.40667 4.4843
33 2C7G FAD 0.03928 0.40484 4.4843
34 2C7G ODP 0.03821 0.40479 4.4843
35 1PS9 FAD 0.008457 0.42745 4.93274
36 4MO2 FDA 0.01529 0.41125 4.93274
37 1Q9I TEO 0.003697 0.45668 5.38117
38 4RPL FAD 0.01402 0.43182 5.38117
39 3CTY FAD 0.01027 0.4261 5.38117
40 3GMB FAD 0.01159 0.41379 5.38117
41 5J7X FAD 0.01906 0.40766 5.38117
42 4J36 FAD 0.02133 0.40234 5.38117
43 4J36 1HR 0.03038 0.40234 5.38117
44 3ICR FAD 0.0256 0.40056 5.38117
45 3ICS FAD 0.02753 0.4 5.38117
46 2CJW GDP 0.01114 0.4077 5.72917
47 2RAB FAD 0.00908 0.42868 5.8296
48 3F8D FAD 0.01218 0.43848 6.27803
49 2JE7 XMM 0.008984 0.42135 6.27803
50 4EIP K2C 0.02244 0.4112 6.27803
51 4EIP FAD 0.02244 0.4112 6.27803
52 1RYI FAD 0.03081 0.40035 6.27803
53 1I8T FAD 0.003158 0.44592 6.72646
54 1TDF FAD 0.01355 0.42192 6.72646
55 1TDF NAP 0.0281 0.41992 6.72646
56 1BZL FAD 0.01334 0.44638 7.17489
57 4UP3 FAD 0.01587 0.41337 7.17489
58 4YRY NAD 0.03363 0.4069 7.17489
59 4YRY FAD 0.02352 0.4069 7.17489
60 5JCA FAD 0.02042 0.40989 7.39437
61 5JCA NDP 0.04652 0.40421 7.39437
62 2OEG UPG 0.001815 0.43694 8.07175
63 4G87 UD1 0.0001146 0.50161 8.96861
64 4YDD MD1 0.03615 0.41482 8.96861
65 4YDD MGD 0.03615 0.41482 8.96861
66 1FWY UD1 0.002156 0.4121 8.96861
67 1HV9 UD1 0.002381 0.40912 8.96861
68 5MBX FAD 0.03809 0.40486 8.96861
69 5MBX SP5 0.03809 0.40486 8.96861
70 4YNU LGC 0.04007 0.40029 8.96861
71 2F5Z FAD 0.003703 0.4466 9.375
72 4KQL 1SG 0.00579 0.43337 9.41704
73 2GAG NAD 0.008105 0.42436 9.41704
74 1NVM NAD 0.0197 0.40183 9.41704
75 3JUK UPG 0.001956 0.44039 9.86547
76 5TZJ UD1 0.01411 0.40385 10.7623
77 4K81 GTP 0.01174 0.40487 11.1111
78 2PA4 UPG 0.0003948 0.47685 11.2108
79 1CLU DBG 0.02821 0.40132 11.4458
80 1NML CIT 0.02311 0.40048 12.1076
81 1WVC CTP 0.000001708 0.50062 12.5561
82 1JYL CDC 0.00002601 0.51516 13.0045
83 5E95 GDP 0.004222 0.41124 13.4021
84 1FL2 FAD 0.005019 0.43633 14.3498
85 5BUK FAD 0.01593 0.41683 16.1435
86 3ZNN FAD 0.02532 0.41509 16.5919
87 2YVF NAD 0.04105 0.40698 17.4888
88 2YVF FAD 0.03995 0.40698 17.4888
89 1H7F C5P 0.001002 0.43848 19.2825
90 3B9Q MLI 0.01785 0.40338 20.1794
91 3K8D CTP 0.00008304 0.47468 24.2152
92 2Y6P CTP 0.0000383 0.48801 25.1121
93 4Y7U 2KH 0.000004977 0.56053 28.2511
94 1EYR CDP 0.005222 0.40721 34.0807
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