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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 1443 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 1205 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 19 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: 88
No: Ligand ECFP6 Tc MDL keys Tc
1 CTP 1 1
2 HF4 1 1
3 CDP 0.895522 1
4 CAR 0.753623 0.985507
5 C 0.753623 0.985507
6 C5P 0.753623 0.985507
7 7XL 0.74026 0.944444
8 C2G 0.734177 0.957747
9 C5G 0.702381 0.944444
10 CDM 0.690476 0.894737
11 CDC 0.678571 0.82716
12 CXY 0.674419 0.944444
13 UTP 0.620253 0.942029
14 1AA 0.617021 0.906667
15 DCP 0.609756 0.90411
16 AR3 0.608696 0.857143
17 CTN 0.608696 0.857143
18 GTF 0.595238 0.90411
19 C C C C 0.58427 0.916667
20 91P 0.582524 0.851852
21 I5A 0.577465 0.816901
22 C C 0.568182 0.929577
23 UDP 0.54321 0.942029
24 MCN 0.542056 0.819277
25 2AA 0.542056 0.693878
26 C3P 0.538462 0.942857
27 PMT 0.52381 0.85
28 YYY 0.52381 0.90411
29 GCQ 0.523256 0.90411
30 CSQ 0.520408 0.905405
31 CSV 0.520408 0.905405
32 16B 0.518519 0.917808
33 PCD 0.517544 0.781609
34 C2P 0.5 0.957143
35 GPC 0.495575 0.819277
36 FN5 0.495413 0.871795
37 CSF 0.491071 0.871795
38 DKZ 0.481013 0.746667
39 8GT 0.473118 0.907895
40 UNP 0.47191 0.915493
41 TKW 0.46988 0.971429
42 H6Y 0.463158 0.855263
43 5HM 0.458824 0.958333
44 G C 0.45614 0.8375
45 MGT 0.453608 0.829268
46 UPP 0.452632 0.888889
47 UDH 0.452632 0.844156
48 GUD 0.447917 0.888889
49 UPG 0.447917 0.888889
50 UFM 0.447917 0.888889
51 GDU 0.447917 0.888889
52 DCM 0.447059 0.890411
53 DC 0.447059 0.890411
54 A C A C 0.440678 0.835443
55 UPF 0.434343 0.842105
56 UFG 0.434343 0.842105
57 U2F 0.434343 0.842105
58 U5P 0.433735 0.927536
59 U 0.433735 0.927536
60 660 0.43299 0.876712
61 URM 0.43299 0.876712
62 UP5 0.432432 0.857143
63 5GW 0.431579 0.890411
64 UPU 0.430108 0.887324
65 U A C C 0.428571 0.846154
66 PRT 0.424528 0.842105
67 C5P SIA 0.423729 0.893333
68 DOC 0.423529 0.890411
69 G3N 0.421569 0.890411
70 G G G C 0.421488 0.85
71 G8D 0.421053 0.907895
72 UDX 0.42 0.888889
73 UAD 0.42 0.888889
74 A G C C 0.418033 0.848101
75 2KH 0.417582 0.915493
76 3UC 0.417476 0.842105
77 4GW 0.415842 0.866667
78 UGB 0.411765 0.901408
79 V12 0.411765 0.75
80 USQ 0.411765 0.780488
81 UGA 0.411765 0.901408
82 CG2 0.410256 0.873418
83 GEO 0.407407 0.783784
84 G C C C 0.404762 0.860759
85 NVG 0.403846 0.731707
86 44P 0.402299 0.902778
87 8OD 0.402062 0.855263
88 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 with APoc: 191
This union binding pocket(no: 1) in the query (biounit: 5hs2.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2GN3 MMA None
2 3ZNN 4WL 1.2931
3 3ZNN FAD 1.2931
4 1E1M FAD 1.72414
5 1E1M NAP 1.72414
6 4JSR 1NQ 1.72414
7 2J5V RGP 1.72414
8 1LVW TYD 2.15517
9 2NVK FAD 2.15517
10 4AUT FAD 2.15517
11 5HXI FAD 2.15517
12 5JWC FAD 2.15517
13 4ZCC FAD 2.15517
14 4JZ8 CIT 2.15517
15 4ZCC NAI 2.15517
16 1V8B NAD 2.15517
17 6CI9 NAP 2.15517
18 1E6E FAD 2.34375
19 1I8T FAD 2.58621
20 2JE7 XMM 2.58621
21 3X0V FAD 2.58621
22 3OH3 UAD 2.58621
23 1XSE NDP 2.58621
24 1YP4 ADQ 2.58621
25 1DJN ADP 2.58621
26 1YP4 ADP 2.58621
27 1EYR CDP 2.63158
28 6FTB M0E 2.85714
29 1GTE FAD 3.01724
30 4P8K 38C 3.01724
31 4P8K FAD 3.01724
32 5MIT FAD 3.01724
33 5MIT NAP 3.01724
34 1OJK BGC BGC 3.01724
35 1H82 FAD 3.01724
36 1H82 GZZ 3.01724
37 5G3U ITW 3.01724
38 5G3U FDA 3.01724
39 3OO6 GAL 3.01724
40 3JUK UPG 3.01724
41 6GNC FAD 3.01724
42 3ETG GLU 3.01724
43 3ETG NDP 3.01724
44 5TE1 7A2 3.01724
45 2YQS UD1 3.44828
46 1BZL FAD 3.44828
47 3F8D FAD 3.44828
48 1BZL GCG 3.44828
49 6FP4 FAD 3.44828
50 2C7G ODP 3.44828
51 2F6U CIT 3.44828
52 1YQZ FAD 3.44828
53 2QHS OCA 3.44828
54 4MO2 FAD 3.44828
55 4MO2 FDA 3.44828
56 1KOL NAD 3.44828
57 3SLS ANP 3.44828
58 6GAR FAD 3.44828
59 2PA4 UPG 3.87931
60 1Q1R FAD 3.87931
61 1QO8 FAD 3.87931
62 1GET NAP 3.87931
63 1GET FAD 3.87931
64 4YNU LGC 3.87931
65 2Q0L FAD 3.87931
66 2H7C SIA 3.87931
67 4C3Y FAD 3.87931
68 3S5W FAD 3.87931
69 4C3Y ANB 3.87931
70 2VVL FAD 3.87931
71 3GD4 FAD 4.30528
72 6F7L FAD 4.31034
73 4HA6 FAD 4.31034
74 5BO9 CSF 4.31034
75 6F97 FAD 4.31034
76 5I39 FAD 4.31034
77 4MOP 2H5 4.31034
78 4M52 M52 4.74138
79 4M52 FAD 4.74138
80 2A8X FAD 4.74138
81 5U8U FAD 4.74138
82 4YRY NAD 4.74138
83 4YRY FAD 4.74138
84 6GNA FAD 4.74138
85 3LZW FAD 4.74138
86 2BO4 FLC 4.74138
87 2QA1 FAD 4.74138
88 2Q4W FAD 4.74138
89 4TQK NAG 4.74138
90 1FL2 FAD 5.17241
91 1REO FAD 5.17241
92 1PS9 FAD 5.17241
93 1TDF FAD 5.17241
94 2GMH FAD 5.17241
95 1PS9 NAP 5.17241
96 1XF1 CIT 5.60345
97 4YKG FAD 5.60345
98 4YKG NAD 5.60345
99 2YG3 FAD 5.60345
100 3LAD FAD 5.60345
101 4IV9 FAD 5.60345
102 4RPL FAD 5.60345
103 4UP3 FAD 5.60345
104 2WPF FAD 6.03448
105 2WPF WPF 6.03448
106 1ZK7 FAD 6.03448
107 1FEC FAD 6.03448
108 6GAS FAD 6.03448
109 4BJZ FAD 6.03448
110 4BJZ P3A 6.03448
111 2IVD FAD 6.03448
112 5H4S RAM 6.03448
113 1JV1 UD1 6.46552
114 4CT7 TRP 6.46552
115 1H7F C5P 6.46552
116 4DEC UDP 6.46552
117 4DEC 3PG 6.46552
118 1V59 FAD 6.46552
119 2Z3Y F2N 6.46552
120 4GUS FAD 6.46552
121 4HSU FAD 6.46552
122 2D7I UDP 6.46552
123 5YB7 ORN 6.89655
124 5YB7 FAD 6.89655
125 2RAB FAD 6.89655
126 2RAB NAD 6.89655
127 3ITJ FAD 6.89655
128 3HDY GDU 7.32759
129 3HDY FAD 7.32759
130 4EMI FAD 7.32759
131 3C6K SPD 7.32759
132 3C6K MTA 7.32759
133 3E1T FAD 7.32759
134 4JDR FAD 7.75862
135 5WGR FAD 7.75862
136 2X8S AHR AHR AHR 7.75862
137 4J56 FAD 7.89474
138 2GAG NAD 8.08081
139 3AD8 NAD 8.08081
140 2YVF NAD 8.18966
141 2YVF FAD 8.18966
142 1RSG FAD 8.62069
143 3QFA FAD 8.62069
144 5GSN FAD 8.62069
145 5GSN NAP 8.62069
146 3CTY FAD 9.05172
147 3KLJ FAD 9.48276
148 4MIG G3F 9.48276
149 5AYV KPL 9.48276
150 2ICY UPG 9.48276
151 3QVP FAD 9.91379
152 3ICS FAD 10.3448
153 3ICR FAD 10.3448
154 2Q7V FAD 10.7759
155 4USR FAD 10.7759
156 5J5Z FAD 11.2069
157 3AB1 FAD 11.2069
158 5EIN NAP 11.2069
159 5TS5 FAD 11.6379
160 3QJ4 FAD 11.6379
161 1IIM TTP 12.5
162 1H5R THM 12.5
163 1H5S TMP 12.5
164 1H5T DAU 12.5
165 4J6O CIT 12.5
166 4USQ FAD 12.5
167 5JCA FAD 12.931
168 5JCA NDP 12.931
169 4TXI FAD 13.3621
170 1O94 ADP 14.2241
171 5BUK FAD 15.5172
172 4U8P UDP 15.9483
173 4U8P FDA 15.9483
174 2OG2 MLI 15.9483
175 1FRW GTP 16.4948
176 2OEG UPG 17.2414
177 3B9Q MLI 17.6724
178 2HQM FAD 18.1034
179 4Y7U 2KH 19.8276
180 1YY5 FAD 20.6897
181 1FWY UD1 23.7069
182 1HV9 UD1 24.1379
183 2F5Z FAD 25.431
184 3RNM FAD 25.431
185 5Z21 NAI 25.431
186 4KQL 1SG 25.8621
187 3K8D CTP 27.1552
188 1WVC CTP 28.0172
189 3FG2 FAD 28.8793
190 2Y6P CTP 31.4655
191 1W55 C 40.5172
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