Receptor
PDB id Resolution Class Description Source Keywords
5HS2 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ISPD COMPLEXED WITH CTP AND MG2+ FROM B SUBTILIS AT 1.90 ANGSTROMS RESOLUTION BACILLUS SUBTILIS (STRAIN 168) TRANSFERASE
Ref.: A STRUCTURAL AND FUNCTIONAL STUDY ON THE 2-C-METHYL-D-ERYTHRITOL-4-PHOSPHATE CYTIDYLTRANSFER (ISPD) FROM BACILLUS SUBTILIS. SCI REP V. 6 36379 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CTP A:301;
Valid;
none;
submit data
483.156 C9 H16 N3 O14 P3 C1=CN...
MG A:302;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HS2 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ISPD COMPLEXED WITH CTP AND MG2+ FROM B SUBTILIS AT 1.90 ANGSTROMS RESOLUTION BACILLUS SUBTILIS (STRAIN 168) TRANSFERASE
Ref.: A STRUCTURAL AND FUNCTIONAL STUDY ON THE 2-C-METHYL-D-ERYTHRITOL-4-PHOSPHATE CYTIDYLTRANSFER (ISPD) FROM BACILLUS SUBTILIS. SCI REP V. 6 36379 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5HS2 - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5HS2 - CTP C9 H16 N3 O14 P3 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 : 5HS2; Ligand: CTP; Similar sites found: 70
This union binding pocket(no: 1) in the query (biounit: 5hs2.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZNN 4WL 0.03339 0.41199 1.2931
2 3ZNN FAD 0.03339 0.41199 1.2931
3 1E1M FAD 0.02523 0.4162 1.72414
4 1E1M NAP 0.02523 0.4162 1.72414
5 2J5V RGP 0.02131 0.4036 1.72414
6 4JSR 1NQ 0.04273 0.40174 1.72414
7 1V8B NAD 0.02617 0.40217 2.15517
8 1E6E FAD 0.01251 0.41774 2.34375
9 3OH3 UAD 0.007575 0.41571 2.58621
10 1EYR CDP 0.003367 0.41207 2.63158
11 3JUK UPG 0.0004676 0.47348 3.01724
12 4P8K 38C 0.02169 0.41736 3.01724
13 4P8K FAD 0.02169 0.41736 3.01724
14 5G3U ITW 0.02562 0.40984 3.01724
15 5G3U FDA 0.02112 0.40868 3.01724
16 5TE1 7A2 0.01652 0.40159 3.01724
17 2YQS UD1 0.0003154 0.48144 3.44828
18 4DQ2 BTX 0.01589 0.43109 3.44828
19 1YQZ FAD 0.04722 0.40547 3.44828
20 2QHS OCA 0.01244 0.40341 3.44828
21 4MO2 FAD 0.02726 0.40324 3.44828
22 4MO2 FDA 0.02736 0.40222 3.44828
23 3SLS ANP 0.01166 0.40077 3.44828
24 2PA4 UPG 0.000216 0.49405 3.87931
25 1QO8 FAD 0.01345 0.42199 3.87931
26 4YNU LGC 0.02527 0.41327 3.87931
27 4C3Y FAD 0.03291 0.40104 3.87931
28 4C3Y ANB 0.04198 0.40064 3.87931
29 4HA6 FAD 0.01298 0.42365 4.31034
30 4M52 FAD 0.007496 0.4345 4.74138
31 5U8U FAD 0.01708 0.43134 4.74138
32 1PS9 FAD 0.01163 0.42419 5.17241
33 1PS9 NAP 0.01545 0.40268 5.17241
34 4IV9 FAD 0.01026 0.42592 5.60345
35 4RPL FAD 0.04705 0.40791 5.60345
36 4UP3 FAD 0.03391 0.40039 5.60345
37 2WPF WPF 0.02989 0.43175 6.03448
38 1FEC FAD 0.01365 0.42509 6.03448
39 1H7F C5P 0.0004171 0.45992 6.46552
40 4CT7 TRP 0.002515 0.45668 6.46552
41 2Z3Y F2N 0.01186 0.42559 6.46552
42 4HSU FAD 0.01469 0.42184 6.46552
43 3ITJ FAD 0.02783 0.4119 6.89655
44 4EMI FAD 0.01491 0.41607 7.32759
45 3C6K MTA 0.02028 0.40757 7.32759
46 3C6K SPD 0.02028 0.40757 7.32759
47 3E1T FAD 0.02933 0.40608 7.32759
48 4JDR FAD 0.01028 0.42684 7.75862
49 2X8S AHR AHR AHR 0.02096 0.40073 7.75862
50 4J56 FAD 0.01941 0.41584 7.89474
51 3QFA FAD 0.01329 0.42226 8.62069
52 3KLJ FAD 0.009908 0.41933 9.48276
53 5AYV KPL 0.0217 0.40511 9.48276
54 2ICY UPG 0.0008241 0.40454 9.48276
55 3QVP FAD 0.01851 0.41601 9.91379
56 3ICS FAD 0.03012 0.40111 10.3448
57 2Q7V FAD 0.01257 0.42254 10.7759
58 3AB1 FAD 0.008503 0.42992 11.2069
59 5JCA FAD 0.01729 0.41662 12.931
60 5JCA NDP 0.03037 0.41662 12.931
61 1O94 ADP 0.01088 0.40692 14.2241
62 5BUK FAD 0.03228 0.40482 15.5172
63 2OEG UPG 0.00036 0.41647 17.2414
64 4Y7U 2KH 0.000001352 0.4718 19.8276
65 2F5Z FAD 0.005689 0.44132 25.431
66 1ZMD FAD 0.007547 0.43527 25.431
67 3K8D CTP 0.00001551 0.5274 27.1552
68 1WVC CTP 0.002713 0.51089 28.0172
69 2Y6P CTP 0.000004929 0.54996 31.4655
70 1JYL CDC 0.00001282 0.48273 35.3448
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