Receptor
PDB id Resolution Class Description Source Keywords
1KDT 1.95 Å EC: 2.7.4.14 CYTIDINE MONOPHOSPHATE KINASE FROM E.COLI IN COMPLEX WITH 2',3'-DIDEOXY-CYTIDINE MONOPHOSPHATE ESCHERICHIA COLI NUCLEOTIDE MONOPHOSPHATE KINASE TRANSFERASE
Ref.: SUGAR SPECIFICITY OF BACTERIAL CMP KINASES AS REVEALED BY CRYSTAL STRUCTURES AND MUTAGENESIS OF ESCHERICHIA COLI ENZYME. J.MOL.BIOL. V. 315 1099 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DOC A:5407;
B:6407;
 Valid;
Valid;
 none;
none;
 submit data
291.198 C9 H14 N3 O6 P C1C[C...
SO4 A:501;
A:502;
B:601;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KDO 1.9 Å EC: 2.7.4.14 CYTIDINE MONOPHOSPHATE KINASE FROM E. COLI IN COMPLEX WITH C MONOPHOSPHATE ESCHERICHIA COLI NUCLEOTIDE MONOPHOSPHATE KINASE TRANSFERASE
Ref.: SUGAR SPECIFICITY OF BACTERIAL CMP KINASES AS REVEA CRYSTAL STRUCTURES AND MUTAGENESIS OF ESCHERICHIA C ENZYME. J.MOL.BIOL. V. 315 1099 2002
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2CMK - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
2 1KDP - C C9 H14 N3 O8 P C1=CN(C(=O....
3 1KDT - DOC C9 H14 N3 O6 P C1C[C@@H](....
4 1KDR - CAR C9 H14 N3 O8 P C1=CN(C(=O....
5 1KDO - C C9 H14 N3 O8 P C1=CN(C(=O....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2CMK - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
2 1KDP - C C9 H14 N3 O8 P C1=CN(C(=O....
3 1KDT - DOC C9 H14 N3 O6 P C1C[C@@H](....
4 1KDR - CAR C9 H14 N3 O8 P C1=CN(C(=O....
5 1KDO - C C9 H14 N3 O8 P 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 2 families.
1 2CMK - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
2 1KDP - C C9 H14 N3 O8 P C1=CN(C(=O....
3 1KDT - DOC C9 H14 N3 O6 P C1C[C@@H](....
4 1KDR - CAR C9 H14 N3 O8 P C1=CN(C(=O....
5 1KDO - C C9 H14 N3 O8 P C1=CN(C(=O....
6 2H92 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
7 7CKJ - C5P C9 H14 N3 O8 P C1=CN(C(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DOC; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 DOC 1 1
2 DCT 0.742857 0.985714
3 DCM 0.540541 0.971429
4 DC 0.540541 0.971429
5 2DT 0.506849 0.890411
6 C5P 0.493333 0.902778
7 C 0.493333 0.902778
8 CAR 0.493333 0.902778
9 YYY 0.4875 0.957747
10 DCP 0.464286 0.957747
11 DCZ 0.450704 0.808219
12 LDC 0.450704 0.808219
13 0KX 0.44186 0.931507
14 DCP MG 0.44186 0.929577
15 CDP 0.439024 0.890411
16 LTT 0.430556 0.780822
17 3TC 0.424658 0.77027
18 CTP 0.423529 0.890411
19 HF4 0.423529 0.890411
20 CDP MG 0.421687 0.863014
21 C2P 0.405063 0.902778
22 C3P 0.405063 0.888889
23 7XL 0.404494 0.866667
24 0RC 0.404494 0.868421
25 GCQ 0.402299 0.878378
Similar Ligands (3D)
Ligand no: 1; Ligand: DOC; Similar ligands found: 86
No: Ligand Similarity coefficient
1 UMP 0.9731
2 U5P 0.9638
3 DU 0.9620
4 TMP 0.9594
5 UP6 0.9532
6 UMC 0.9481
7 FDM 0.9470
8 DDN 0.9465
9 U 0.9435
10 PSU 0.9425
11 5IU 0.9423
12 QBT 0.9402
13 UFP 0.9401
14 H2U 0.9389
15 BMP 0.9368
16 S5P 0.9351
17 D4M 0.9344
18 5FU 0.9343
19 CH 0.9327
20 DUS 0.9310
21 5BU 0.9308
22 NUP 0.9301
23 U6M 0.9280
24 BMQ 0.9278
25 5CM 0.9277
26 BRU 0.9275
27 NYM 0.9260
28 9L3 0.9255
29 FN5 0.9237
30 AIR 0.9234
31 TKW 0.9181
32 16B 0.9164
33 AMP 0.9149
34 KWQ 0.9143
35 FNU 0.9106
36 NIA 0.9102
37 AMZ 0.9080
38 C2R 0.9042
39 6CN 0.9040
40 PFU 0.9040
41 IMP 0.9021
42 DI 0.8984
43 6PG 0.8982
44 5QT 0.8966
45 DA 0.8953
46 D5M 0.8950
47 AS 0.8914
48 IGP 0.8901
49 CNU 0.8899
50 TXS 0.8876
51 IRN 0.8873
52 5HU 0.8868
53 AZU 0.8865
54 MZP 0.8864
55 T3S 0.8858
56 8BR 0.8853
57 CMP 0.8841
58 IPL 0.8839
59 I22 0.8831
60 GAR 0.8826
61 OMP 0.8815
62 JW5 0.8811
63 6AU 0.8810
64 6MA 0.8802
65 41L 0.8793
66 5HM 0.8790
67 SIJ 0.8784
68 IRP 0.8750
69 5GP 0.8728
70 DRM 0.8722
71 NMN 0.8711
72 NCN 0.8701
73 103 0.8676
74 2OM 0.8653
75 8OP 0.8647
76 G 0.8630
77 RKY 0.8627
78 MTH 0.8605
79 MTM 0.8600
80 MTA 0.8594
81 FAI 0.8587
82 IMU 0.8579
83 6SX 0.8577
84 MTI 0.8567
85 5HG 0.8546
86 TYD 0.8546
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KDO; Ligand: C; 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: 1kdo.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1KDO; Ligand: C; 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: 1kdo.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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