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Receptor
PDB id Resolution Class Description Source Keywords
1I52 1.5 Å EC: 2.7.7.- CRYSTAL STRUCTURE OF 4-DIPHOSPHOCYTIDYL-2-C-METHYLERYTHRITOL SYNTHASE (YGBP) INVOLVED IN MEVALONATE INDEPENDENT ISOPRENOB IOSYNTHESIS ESCHERICHIA COLI CYTIDYLYLTRANSFERASE DEOXYXYLULOSE-5-PHOSPHATE PATHWAY (DXPISOPRENOID BIOSYNTHESYS MEP TRANSFERASE
Ref.: STRUCTURE OF 4-DIPHOSPHOCYTIDYL-2-C- METHYLERYTHRIT SYNTHETASE INVOLVED IN MEVALONATE- INDEPENDENT ISOP BIOSYNTHESIS. NAT.STRUCT.BIOL. V. 8 641 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:2001;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
CTP A:1001;
Valid;
none;
submit data
483.156 C9 H16 N3 O14 P3 C1=CN...
MG A:2002;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1I52 1.5 Å EC: 2.7.7.- CRYSTAL STRUCTURE OF 4-DIPHOSPHOCYTIDYL-2-C-METHYLERYTHRITOL SYNTHASE (YGBP) INVOLVED IN MEVALONATE INDEPENDENT ISOPRENOB IOSYNTHESIS ESCHERICHIA COLI CYTIDYLYLTRANSFERASE DEOXYXYLULOSE-5-PHOSPHATE PATHWAY (DXPISOPRENOID BIOSYNTHESYS MEP TRANSFERASE
Ref.: STRUCTURE OF 4-DIPHOSPHOCYTIDYL-2-C- METHYLERYTHRIT SYNTHETASE INVOLVED IN MEVALONATE- INDEPENDENT ISOP BIOSYNTHESIS. NAT.STRUCT.BIOL. V. 8 641 2001
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1I52 - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
2 1INI - CDM C14 H25 N3 O14 P2 C[C@](CO)(....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 1I52 - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
2 1INI - CDM C14 H25 N3 O14 P2 C[C@](CO)(....
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 : 1I52; Ligand: CTP; Similar sites found with APoc: 82
This union binding pocket(no: 1) in the query (biounit: 1i52.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 1PTR PRB None
2 5C2N NAG None
3 5UC4 83S None
4 4JZ8 CIT 1.69492
5 4LED XXR 2.11864
6 2OEG UPG 2.11864
7 5MM0 GDD 2.11864
8 2NUO BGC 2.45902
9 1YP4 ADP 2.54237
10 1YP4 ADQ 2.54237
11 2ACV UDP 2.54237
12 4GNC ASO 2.54237
13 2ICY UPG 2.9661
14 4L9Z OXL 2.9661
15 3QH2 3NM 3.16742
16 3ZF8 GDP 3.38983
17 2PCU PHE ASN ARG PRO VAL 3.38983
18 5H4S RAM 3.38983
19 2J9L ATP 3.78378
20 1D8C GLV 3.81356
21 1P7T PYR 3.81356
22 3CV2 OXL 3.81356
23 2AOU CQA 3.81356
24 2JE7 XMM 3.81356
25 3K8D CTP 4.23729
26 3CKJ CIT 4.23729
27 4JLV ADP 4.66102
28 1IIM TTP 5.08475
29 1JV1 UD1 5.08475
30 1H5R THM 5.08475
31 1H5S TMP 5.08475
32 1H5T DAU 5.08475
33 2BZ1 TAU 5.10204
34 2PA4 UPG 5.50847
35 5OCQ CIT 5.50847
36 4OX5 DAL 5.88235
37 1H7F C5P 5.9322
38 4L80 OXL 5.9322
39 3QPB URA 6.35593
40 4UP4 GAL NAG 6.35593
41 5TE1 7A2 6.35593
42 3R4S SIA 6.35593
43 6CGZ HL6 6.35593
44 6ACS CIT 6.35593
45 6FTB M0E 6.66667
46 2YQS UD1 6.77966
47 4DEC 3PG 6.77966
48 4DEC UDP 6.77966
49 6H0B UDP 6.77966
50 1QGQ UDP 6.77966
51 1EYR CDP 7.01754
52 2BOI MFU 7.07965
53 2H7C SIA 7.20339
54 5A7V MAN 7.20339
55 3OH3 UAD 7.20339
56 3CYI ATP 7.27273
57 4CT7 TRP 7.62712
58 2D7I UDP 7.62712
59 4TQK NAG 8.05085
60 1P19 IMP 8.1448
61 1PEA ACM 8.47458
62 6A46 DCM 8.59375
63 2BO4 FLC 8.8983
64 4KQL 1SG 9.32203
65 1FWY UD1 9.32203
66 1HV9 UD1 9.32203
67 3JUK UPG 9.32203
68 4RGA 3PV 9.32203
69 3GDN MXN 9.32203
70 1WVC CTP 10.1695
71 1IZC PYR 10.1695
72 3F5A SIA GAL NAG 10.1695
73 4Y7U 2KH 11.6883
74 1XF1 CIT 11.8644
75 2Z49 AMG 12.7119
76 4J6O CIT 13.9831
77 2NZU BG6 15.9091
78 3IWD M2T 17.6471
79 1LVW TYD 18.6441
80 2Y6P CTP 20.5128
81 1FRW GTP 23.1959
82 1W55 C 41.9492
Pocket No.: 2; Query (leader) PDB : 1I52; Ligand: CTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1i52.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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