-->
Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C A:5407;
B:6407;
Valid;
Valid;
none;
none;
submit data
323.197 C9 H14 N3 O8 P C1=CN...
SO4 A:501;
A:502;
A:503;
B:601;
B:602;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
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 (6)
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....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: C; Similar ligands found: 78
No: Ligand ECFP6 Tc MDL keys Tc
1 C5P 1 1
2 C 1 1
3 CAR 1 1
4 CDP 0.787879 0.985507
5 HF4 0.753623 0.985507
6 CTP 0.753623 0.985507
7 7XL 0.689189 0.930556
8 16B 0.676471 0.930556
9 AR3 0.672131 0.842857
10 CTN 0.672131 0.842857
11 C2G 0.662338 0.943662
12 I5A 0.634921 0.828571
13 C5G 0.634146 0.930556
14 C C 0.632911 0.942857
15 C C C C 0.62963 0.929577
16 CDC 0.62963 0.8375
17 CDM 0.621951 0.881579
18 CXY 0.607143 0.930556
19 TKW 0.591549 0.985507
20 C3P 0.585714 0.956522
21 5HM 0.575342 0.944444
22 U 0.571429 0.941176
23 U5P 0.571429 0.941176
24 CSV 0.555556 0.917808
25 CSQ 0.555556 0.917808
26 1AA 0.554348 0.893333
27 C2P 0.541667 0.942857
28 PMT 0.540816 0.860759
29 DCM 0.540541 0.902778
30 DC 0.540541 0.902778
31 DKZ 0.521127 0.733333
32 FN5 0.495146 0.858974
33 91P 0.495146 0.839506
34 DOC 0.493333 0.902778
35 ICR 0.486842 0.861111
36 5BU 0.486842 0.876712
37 2AA 0.485714 0.683673
38 MCN 0.485714 0.807229
39 GPC 0.481481 0.829268
40 G C 0.481132 0.848101
41 5FU 0.48 0.876712
42 A C A C 0.477064 0.846154
43 CSF 0.476636 0.858974
44 PCD 0.464286 0.770115
45 U A C C 0.463636 0.857143
46 C5P SIA 0.458716 0.88
47 YYY 0.451219 0.890411
48 CNU 0.45 0.915493
49 UDP 0.45 0.927536
50 44P 0.448718 0.888889
51 DCP 0.447059 0.890411
52 G G G C 0.442478 0.860759
53 A G C C 0.438596 0.858974
54 GTF 0.436782 0.890411
55 V12 0.43617 0.7375
56 NUP 0.435897 0.929577
57 GCQ 0.435294 0.890411
58 UTP 0.433735 0.927536
59 A U C C 0.429752 0.846154
60 2KH 0.428571 0.901408
61 UP6 0.428571 0.887324
62 NVG 0.427083 0.719512
63 G C C C 0.423729 0.871795
64 S5P 0.423077 0.853333
65 GEO 0.418919 0.77027
66 H2U 0.415584 0.861111
67 UDP UDP 0.414634 0.898551
68 FNU 0.4125 0.88
69 JW5 0.4125 0.901408
70 8GM 0.411765 0.906667
71 DCZ 0.410959 0.77027
72 LDC 0.410959 0.77027
73 UPU 0.409091 0.9
74 BMP 0.405063 0.901408
75 BMQ 0.402597 0.885714
76 8OP 0.402299 0.853333
77 UNP 0.402299 0.901408
78 U6M 0.4 0.914286
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: 47
This union binding pocket(no: 1) in the query (biounit: 1kdo.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3B9Q MLI None
2 1XXA ARG None
3 5J60 FAD 1.32159
4 5O4J 9KH 2.20264
5 5O4J SAH 2.20264
6 5O4J PJL 2.20264
7 1DEK DGP 2.20264
8 2XOC ADE 2.64317
9 2XOC ADP 2.64317
10 4OUE IPT 3.0837
11 1H82 FAD 3.0837
12 2VOH CIT 3.18471
13 2OG2 MLI 3.52423
14 2HHP FLC 3.52423
15 2WPB ZZI 3.52423
16 1M2Z BOG 3.96476
17 1QO8 FAD 3.96476
18 6ACS CIT 3.96476
19 6BR8 6OU 3.96476
20 1FX8 BOG 3.96476
21 4RW3 SHV 4.30464
22 3UZO GLU 4.40529
23 4JD3 COA 4.84582
24 4JD3 PLM 4.84582
25 5K2M ADP 4.84582
26 1KHT AMP 5.72687
27 5EOO CIT 5.72687
28 2Z9I GLY ALA THR VAL 7.04846
29 5G41 AP5 7.17489
30 5AE2 FAD 7.48899
31 5M37 9SZ 7.92952
32 3VET TOY 7.92952
33 3VET CP 7.92952
34 3VET ADP 7.92952
35 4X8O AP5 7.94393
36 2I5F 5IP 8.25688
37 1E8G FAD 8.37004
38 5HTX ADP 8.37004
39 4OGQ 7PH 9.2511
40 5LXT GTP 9.69163
41 2F5X ASP 10.5769
42 2J5V PCA 14.0969
43 2UUU FAD 14.978
44 2UUU PL3 14.978
45 4JNA FAD 18.5022
46 1LNX URI 24.6914
47 3UVD MB3 35.4839
Pocket No.: 2; Query (leader) PDB : 1KDO; Ligand: C; Similar sites found with APoc: 38
This union binding pocket(no: 2) in the query (biounit: 1kdo.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 4ZGR NGA GAL 1.32159
2 3KC1 2T6 1.76211
3 5GVR LMR 2.20264
4 4CJN QNZ 2.20264
5 3FIU POP 3.0837
6 2P3V SRT 3.0837
7 4YJK URA 3.0837
8 2E2P ADP 3.0837
9 4LIK CIT 3.52423
10 3VPD BUA 3.52423
11 5HR5 FLC 3.96476
12 2B6N ALA PRO THR 3.96476
13 2ZTG A5A 3.96476
14 5NM7 GLY 3.96476
15 2JC9 ADN 4.84582
16 1D8C GLV 4.84582
17 2HJR CIT 5.28634
18 2JHP GUN 5.28634
19 3HDY FAD 5.28634
20 3HDY FDA 5.28634
21 3HDY GDU 5.28634
22 3HQP OXL 7.04846
23 5I3B HQE 7.04846
24 4MKF AP5 7.37327
25 1ZIN AP5 7.37327
26 4MKG AP5 8.29493
27 1FUR MLT 8.37004
28 3BY8 MLT 8.4507
29 2RGX AP5 8.73786
30 1IYE PGU 8.81057
31 2CDN ADP 8.95522
32 1MLD CIT 9.2511
33 3W68 PBU 9.69163
34 3I7V ATP 9.70149
35 1W62 PYC 10.1322
36 5AK0 8V1 13.6564
37 1Z83 AP5 18.3673
38 2Y69 CHD 31.4286
APoc FAQ
Feedback