Receptor
PDB id Resolution Class Description Source Keywords
2UZH 2.2 Å EC: 4.6.1.12 MYCOBACTERIUM SMEGMATIS 2C-METHYL-D-ERYTHRITOL-2,4- CYCLODIPHOSPHATE SYNTHASE (ISPF) MYCOBACTERIUM SMEGMATIS ISPF LYASE MYCOBACTERIA COMPLEX WITH CDP NON-MEVALONATE PATHWAY OF ISOPRENOID BIOSYNTHESIS
Ref.: THE STRUCTURE OF MYCOBACTERIA 2C-METHYL-D-ERYTHRITOL-2,4-CYCLODIPHOSPHATE SYNTHASE, AN ESSENTIAL ENZYME, PROVIDES A PLATFORM FOR DRUG DISCOVERY. BMC STRUCT.BIOL. V. 7 68 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT C:1162;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CDP A:1158;
B:1158;
C:1158;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
403.176 C9 H15 N3 O11 P2 C1=CN...
EDO A:1160;
C:1160;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
GOL A:1161;
B:1161;
C:1161;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
IPE B:1160;
Valid;
none;
submit data
246.092 C5 H12 O7 P2 CC(=C...
PEG B:1162;
B:1163;
Invalid;
Invalid;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
ZN A:1157;
B:1157;
C:1157;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2UZH 2.2 Å EC: 4.6.1.12 MYCOBACTERIUM SMEGMATIS 2C-METHYL-D-ERYTHRITOL-2,4- CYCLODIPHOSPHATE SYNTHASE (ISPF) MYCOBACTERIUM SMEGMATIS ISPF LYASE MYCOBACTERIA COMPLEX WITH CDP NON-MEVALONATE PATHWAY OF ISOPRENOID BIOSYNTHESIS
Ref.: THE STRUCTURE OF MYCOBACTERIA 2C-METHYL-D-ERYTHRITOL-2,4-CYCLODIPHOSPHATE SYNTHASE, AN ESSENTIAL ENZYME, PROVIDES A PLATFORM FOR DRUG DISCOVERY. BMC STRUCT.BIOL. V. 7 68 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2UZH - CDP C9 H15 N3 O11 P2 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 6 families.
1 2UZH - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1T0A - FPP C15 H28 O7 P2 CC(=CCC/C(....
2 4C8I - CIT C6 H8 O7 C(C(=O)O)C....
3 4C8G - C5P C9 H14 N3 O8 P C1=CN(C(=O....
4 4C8E - C5P C9 H14 N3 O8 P C1=CN(C(=O....
5 3ERN Kd ~ 40 mM CAR C9 H14 N3 O8 P C1=CN(C(=O....
6 2GZL ic50 = 3 mM 2AA C23 H31 N5 O13 P2 S CN(C)c1ccc....
7 3ELC Kd = 2.02 mM F01 C9 H12 F N3 O5 C1=C(C(=NC....
8 1JY8 - CDI C5 H12 O9 P2 C[C@@]1([C....
9 1GX1 - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
10 1U3L - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
11 1H47 - GPP C10 H20 O7 P2 CC(=CCC/C(....
12 1H48 - CDI C5 H12 O9 P2 C[C@@]1([C....
13 2AMT Kd = 36 uM 1AA C18 H24 N4 O13 P2 c1ccc(c(c1....
14 3IEW - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
15 3QHD - CTN C9 H13 N3 O5 C1=CN(C(=O....
16 3K2X - I5A C9 H12 I N3 O4 C1=CN(C(=O....
17 3F0G - C5P C9 H14 N3 O8 P C1=CN(C(=O....
18 3IKE - CYT C4 H5 N3 O C1=C(NC(=O....
19 3IEQ - C C9 H14 N3 O8 P C1=CN(C(=O....
20 3IKF - 717 C6 H6 N2 O S c1csc2n1cc....
21 3JVH - HHV C10 H11 N5 O c1cc(cnc1)....
22 3P10 - CTN C9 H13 N3 O5 C1=CN(C(=O....
23 3MBM - CYT C4 H5 N3 O C1=C(NC(=O....
24 3P0Z - CTN C9 H13 N3 O5 C1=CN(C(=O....
25 3K14 - 535 C9 H10 N2 O2 S CCOC(=O)c1....
26 1IV4 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
27 2PMP - C5P C9 H14 N3 O8 P C1=CN(C(=O....
28 2UZH - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CDP; Similar ligands found: 91
No: Ligand ECFP6 Tc MDL keys Tc
1 CDP 1 1
2 CTP 0.895522 1
3 HF4 0.895522 1
4 CAR 0.787879 0.985507
5 C 0.787879 0.985507
6 C5P 0.787879 0.985507
7 7XL 0.77027 0.944444
8 C2G 0.74026 0.957747
9 CDC 0.725 0.82716
10 C5G 0.707317 0.944444
11 CDM 0.695122 0.894737
12 CXY 0.678571 0.944444
13 CTN 0.636364 0.857143
14 AR3 0.636364 0.857143
15 C C C C 0.623529 0.916667
16 1AA 0.619565 0.906667
17 C C 0.607143 0.929577
18 UDP 0.605263 0.942029
19 I5A 0.602941 0.816901
20 YYY 0.582278 0.90411
21 GCQ 0.560976 0.90411
22 C3P 0.56 0.942857
23 MCN 0.557692 0.819277
24 PMT 0.554455 0.85
25 91P 0.553398 0.851852
26 UTP 0.54321 0.942029
27 2AA 0.542857 0.693878
28 16B 0.538462 0.917808
29 CSV 0.536842 0.905405
30 CSQ 0.536842 0.905405
31 DCP 0.535714 0.90411
32 GTF 0.523256 0.90411
33 C2P 0.519481 0.957143
34 PCD 0.517857 0.781609
35 FN5 0.509434 0.871795
36 GPC 0.509091 0.819277
37 CSF 0.504587 0.871795
38 DKZ 0.5 0.746667
39 UNP 0.488372 0.915493
40 TKW 0.4875 0.971429
41 G C 0.481818 0.8375
42 5GW 0.477778 0.890411
43 5HM 0.47561 0.958333
44 A C A C 0.464912 0.835443
45 DC 0.463415 0.890411
46 DCM 0.463415 0.890411
47 U A C C 0.452174 0.846154
48 UPP 0.451613 0.888889
49 UDH 0.451613 0.844156
50 G8D 0.450549 0.907895
51 U 0.45 0.927536
52 U5P 0.45 0.927536
53 C5P SIA 0.447368 0.893333
54 URM 0.446809 0.876712
55 660 0.446809 0.876712
56 GDU 0.446809 0.888889
57 UFM 0.446809 0.888889
58 GUD 0.446809 0.888889
59 UPG 0.446809 0.888889
60 8OD 0.445652 0.855263
61 G G G C 0.444444 0.85
62 UPU 0.444444 0.887324
63 4GW 0.443299 0.866667
64 A G C C 0.440678 0.848101
65 DOC 0.439024 0.890411
66 M7G 0.43617 0.829268
67 UFG 0.43299 0.842105
68 UPF 0.43299 0.842105
69 U2F 0.43299 0.842105
70 2KH 0.431818 0.915493
71 G C C C 0.42623 0.860759
72 CG2 0.421053 0.873418
73 A U C C 0.420635 0.835443
74 G3N 0.42 0.890411
75 UDP UDP 0.418605 0.885714
76 UAD 0.418367 0.888889
77 UDX 0.418367 0.888889
78 44P 0.416667 0.902778
79 3UC 0.415842 0.842105
80 M7M 0.412371 0.797619
81 8GT 0.410526 0.907895
82 V12 0.41 0.75
83 UGB 0.41 0.901408
84 USQ 0.41 0.780488
85 UGA 0.41 0.901408
86 UP5 0.405405 0.857143
87 GEO 0.405063 0.783784
88 UDM 0.403846 0.864865
89 H6Y 0.402062 0.855263
90 NVG 0.401961 0.731707
91 CTP C C C C 0.4 0.915493
Ligand no: 2; Ligand: IPE; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 IPE 1 1
2 IP8 0.617647 0.918919
3 0O3 0.589744 0.871795
4 0CJ 0.536585 0.780488
5 P23 0.527778 0.815789
6 ISY 0.487805 0.85
7 DED 0.487179 0.653061
8 IPR 0.475 0.820513
9 P25 0.463415 0.825
10 P22 0.444444 0.710526
11 43W 0.439024 0.789474
12 0CH 0.439024 0.731707
13 EIP 0.431818 0.846154
14 0JX 0.428571 0.810811
15 DMA 0.428571 0.794872
16 0K2 0.418605 0.74359
17 BHI 0.413043 0.767442
18 DP6 0.408163 0.785714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2UZH; Ligand: CDP; 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: 2uzh.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2UZH; Ligand: CDP; 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: 2uzh.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2UZH; Ligand: CDP; 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: 2uzh.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2UZH; Ligand: IPE; 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: 2uzh.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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