Receptor
PDB id Resolution Class Description Source Keywords
2Y6P 2.1 Å EC: 2.7.7.38 EVIDENCE FOR A TWO-METAL-ION-MECHANISM IN THE KDO- CYTIDYLYLTRANSFERASE KDSB AQUIFEX AEOLICUS TRANSFERASE LIPID A
Ref.: EVIDENCE FOR A TWO-METAL-ION MECHANISM IN THE CYTIDYLTRANSFERASE KDSB, AN ENZYME INVOLVED IN LIPOPOLYSACCHARIDE BIOSYNTHESIS. PLOS ONE V. 6 23231 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BME A:1237;
Invalid;
none;
submit data
78.133 C2 H6 O S C(CS)...
CTP A:1233;
B:1235;
C:1232;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
483.156 C9 H16 N3 O14 P3 C1=CN...
MG B:1237;
C:1234;
A:1234;
A:1235;
B:1236;
C:1233;
Invalid;
Invalid;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
IPA A:1236;
C:1235;
Invalid;
Invalid;
none;
none;
submit data
60.095 C3 H8 O CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Y6P 2.1 Å EC: 2.7.7.38 EVIDENCE FOR A TWO-METAL-ION-MECHANISM IN THE KDO- CYTIDYLYLTRANSFERASE KDSB AQUIFEX AEOLICUS TRANSFERASE LIPID A
Ref.: EVIDENCE FOR A TWO-METAL-ION MECHANISM IN THE CYTIDYLTRANSFERASE KDSB, AN ENZYME INVOLVED IN LIPOPOLYSACCHARIDE BIOSYNTHESIS. PLOS ONE V. 6 23231 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2Y6P - 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 4 families.
1 2Y6P - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2Y6P - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
2 3K8D Kd = 1.7 uM KDO C8 H14 O8 C1[C@H]([C....
3 1H7G - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
4 1H7T - C5P SIA n/a n/a
5 1H7F - C5P C9 H14 N3 O8 P C1=CN(C(=O....
6 1H7H - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CTP; Similar ligands found: 95
No: Ligand ECFP6 Tc MDL keys Tc
1 HF4 1 1
2 CTP 1 1
3 CDP 0.895522 1
4 C5P 0.753623 0.985507
5 CAR 0.753623 0.985507
6 C 0.753623 0.985507
7 0RC 0.74026 0.918919
8 7XL 0.74026 0.944444
9 C2G 0.734177 0.957747
10 2TM 0.714286 0.958333
11 C5G 0.702381 0.944444
12 CDM 0.690476 0.894737
13 CDC 0.678571 0.82716
14 CXY 0.674419 0.944444
15 CDP MG 0.671053 0.942857
16 UTP 0.620253 0.942029
17 1AA 0.617021 0.906667
18 U5F 0.6125 0.942029
19 DCP 0.609756 0.90411
20 CTN 0.608696 0.857143
21 AR3 0.608696 0.857143
22 A7R 0.604167 0.931507
23 GTF 0.595238 0.90411
24 91P 0.582524 0.851852
25 I5A 0.577465 0.816901
26 DCT 0.559524 0.90411
27 UDP 0.54321 0.942029
28 CDP RB0 0.542553 0.917808
29 2AA 0.542056 0.693878
30 MCN 0.542056 0.819277
31 BUP 0.541176 0.878378
32 C3P 0.538462 0.942857
33 YYY 0.52381 0.90411
34 PMT 0.52381 0.85
35 GCQ 0.523256 0.90411
36 CSQ 0.520408 0.905405
37 CSV 0.520408 0.905405
38 16B 0.518519 0.917808
39 PCD 0.517544 0.781609
40 FZQ 0.511111 0.797619
41 C2P 0.5 0.957143
42 GPC 0.495575 0.819277
43 FN5 0.495413 0.871795
44 CSF 0.491071 0.871795
45 NCC 0.482143 0.918919
46 DKZ 0.481013 0.746667
47 HQ5 0.473684 0.758621
48 8GT 0.473118 0.907895
49 UNP 0.47191 0.915493
50 TKW 0.46988 0.971429
51 H6Y 0.463158 0.855263
52 G G 6MZ C 0.460177 0.814815
53 5HM 0.458824 0.958333
54 G C 0.45614 0.8375
55 YSC 0.455446 0.767442
56 MGT 0.453608 0.829268
57 UDH 0.452632 0.844156
58 UPP 0.452632 0.888889
59 GDU 0.447917 0.888889
60 UFM 0.447917 0.888889
61 UPG 0.447917 0.888889
62 DCM 0.447059 0.890411
63 DC 0.447059 0.890411
64 UFG 0.434343 0.842105
65 UPF 0.434343 0.842105
66 U2F 0.434343 0.842105
67 U 0.433735 0.927536
68 U5P 0.433735 0.927536
69 URM 0.43299 0.876712
70 660 0.43299 0.876712
71 UP5 0.432432 0.857143
72 5GW 0.431579 0.890411
73 0KX 0.430108 0.88
74 UPU 0.430108 0.887324
75 AWU 0.428571 0.888889
76 PRT 0.424528 0.842105
77 C5P SIA 0.423729 0.893333
78 DOC 0.423529 0.890411
79 G3N 0.421569 0.890411
80 G8D 0.421053 0.907895
81 UDX 0.42 0.888889
82 UAD 0.42 0.888889
83 2KH 0.417582 0.915493
84 3UC 0.417476 0.842105
85 4GW 0.415842 0.866667
86 UGA 0.411765 0.901408
87 UGB 0.411765 0.901408
88 USQ 0.411765 0.780488
89 V12 0.411765 0.75
90 CG2 0.410256 0.873418
91 UGF 0.407767 0.853333
92 GEO 0.407407 0.783784
93 NVG 0.403846 0.731707
94 44P 0.402299 0.902778
95 8OD 0.402062 0.855263
Similar Ligands (3D)
Ligand no: 1; Ligand: CTP; Similar ligands found: 38
No: Ligand Similarity coefficient
1 DCP MG 0.9768
2 ATP 0.9340
3 ANP 0.9332
4 BEF ADP 0.9306
5 DTP 0.9261
6 AGS 0.9211
7 GNP 0.9164
8 GTP 0.9139
9 GSP 0.9100
10 523 0.9081
11 DUT 0.9057
12 ADP ALF 0.9037
13 BEF GDP 0.9014
14 GCP 0.9014
15 ACP 0.9009
16 9GM 0.8976
17 TTP 0.8971
18 GDP BEF 0.8953
19 DBG 0.8952
20 GDP AF3 0.8952
21 ALF GDP 0.8897
22 APC 0.8893
23 GDP ALF 0.8876
24 3AT 0.8869
25 ADP BEF 0.8816
26 DUP 0.8797
27 ALF ADP 0.8743
28 GH3 0.8739
29 VO4 ADP 0.8731
30 D3T 0.8678
31 TYD 0.8658
32 DGT 0.8611
33 ADP AF3 0.8574
34 SFG 0.8566
35 D4T 0.8549
36 AD9 0.8544
37 SAM 0.8538
38 TLO 0.8527
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Y6P; 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: 1) in the query (biounit: 2y6p.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2Y6P; 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: 2y6p.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2Y6P; 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: 3) in the query (biounit: 2y6p.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2Y6P; 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: 4) in the query (biounit: 2y6p.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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