Receptor
PDB id Resolution Class Description Source Keywords
2H92 2.3 Å EC: 2.7.4.14 CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS CYTIDINE MONOPHOSPHATE KINASE IN COMPLEX WITH CYTIDINE-5'- M ONOPHOSPHATE STAPHYLOCOCCUS AUREUS ROSSMANN FOLD TRANSFERASE
Ref.: STRUCTURE OF STAPHYLOCOCCUS AUREUS CYTIDINE MONOPHOSPHATE KINASE IN COMPLEX WITH CYTIDINE 5'-MONOPHOSPHATE. ACTA CRYSTALLOGR.,SECT.F V. 62 710 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C5P A:1300;
B:1301;
C:1302;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
323.197 C9 H14 N3 O8 P C1=CN...
PG4 B:1001;
Invalid;
none;
submit data
194.226 C8 H18 O5 C(COC...
SO4 A:1400;
B:1401;
C:1402;
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
2H92 2.3 Å EC: 2.7.4.14 CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS CYTIDINE MONOPHOSPHATE KINASE IN COMPLEX WITH CYTIDINE-5'- M ONOPHOSPHATE STAPHYLOCOCCUS AUREUS ROSSMANN FOLD TRANSFERASE
Ref.: STRUCTURE OF STAPHYLOCOCCUS AUREUS CYTIDINE MONOPHOSPHATE KINASE IN COMPLEX WITH CYTIDINE 5'-MONOPHOSPHATE. ACTA CRYSTALLOGR.,SECT.F V. 62 710 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2H92 - C5P C9 H14 N3 O8 P 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 3 families.
1 2H92 - C5P 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: C5P; Similar ligands found: 75
No: Ligand ECFP6 Tc MDL keys Tc
1 C 1 1
2 CAR 1 1
3 C5P 1 1
4 CDP 0.787879 0.985507
5 CTP 0.753623 0.985507
6 CDP MG 0.724638 0.916667
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 CDC 0.62963 0.8375
16 CDM 0.621951 0.881579
17 CXY 0.607143 0.930556
18 TKW 0.591549 0.985507
19 C3P 0.585714 0.956522
20 5HM 0.575342 0.944444
21 U5P 0.571429 0.941176
22 CSV 0.555556 0.917808
23 CSQ 0.555556 0.917808
24 1AA 0.554348 0.893333
25 C2P 0.541667 0.942857
26 PMT 0.540816 0.860759
27 DCM 0.540541 0.902778
28 DC 0.540541 0.902778
29 DKZ 0.521127 0.733333
30 91P 0.495146 0.839506
31 FN5 0.495146 0.858974
32 DOC 0.493333 0.902778
33 ICR 0.486842 0.861111
34 5BU 0.486842 0.876712
35 2AA 0.485714 0.683673
36 MCN 0.485714 0.807229
37 GPC 0.481481 0.829268
38 G C 0.481132 0.848101
39 5FU 0.48 0.876712
40 CSF 0.476636 0.858974
41 PCD 0.464286 0.770115
42 U A C C 0.463636 0.857143
43 C5P SIA 0.458716 0.88
44 YYY 0.451219 0.890411
45 CNU 0.45 0.915493
46 UDP 0.45 0.927536
47 44P 0.448718 0.888889
48 DCP 0.447059 0.890411
49 G G G C 0.442478 0.860759
50 A G C C 0.438596 0.858974
51 V12 0.43617 0.7375
52 NUP 0.435897 0.929577
53 GCQ 0.435294 0.890411
54 UTP 0.433735 0.927536
55 A U C C 0.429752 0.846154
56 2KH 0.428571 0.901408
57 UP6 0.428571 0.887324
58 NVG 0.427083 0.719512
59 G C C C 0.423729 0.871795
60 S5P 0.423077 0.853333
61 GEO 0.418919 0.77027
62 CH 0.417722 0.956522
63 H2U 0.415584 0.861111
64 UDP UDP 0.414634 0.898551
65 FNU 0.4125 0.88
66 JW5 0.4125 0.901408
67 8GM 0.411765 0.906667
68 DCZ 0.410959 0.77027
69 LDC 0.410959 0.77027
70 UPU 0.409091 0.9
71 BMP 0.405063 0.901408
72 BMQ 0.402597 0.885714
73 UNP 0.402299 0.901408
74 8OP 0.402299 0.853333
75 U6M 0.4 0.914286
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2H92; Ligand: C5P; Similar sites found: 31
This union binding pocket(no: 1) in the query (biounit: 2h92.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2F5X ASP 0.0197 0.40168 0.913242
2 2WPB ZZI 0.01285 0.4094 2.28311
3 4NST ADP 0.0101 0.4018 2.28311
4 1KAO GDP 0.007221 0.40847 2.39521
5 1FL2 FAD 0.03099 0.40457 2.73973
6 1WB4 SXX 0.01939 0.40248 2.73973
7 4OMJ 2TX 0.01023 0.42114 3.19635
8 4UCC ZKW 0.007837 0.41993 3.19635
9 3BY9 SIN 0.0167 0.40677 3.19635
10 3H86 AP5 0.0276 0.40115 4.6875
11 5O4J 9KH 0.0152 0.415 5.02283
12 5O4J SAH 0.0152 0.415 5.02283
13 5EOO CIT 0.01294 0.41455 5.02283
14 5O4J PJL 0.01782 0.4105 5.02283
15 5K5Z ANP 0.01209 0.40684 5.02283
16 5EFQ ADP 0.009455 0.40311 7.76256
17 1KHT AMP 0.0001681 0.45168 7.8125
18 4CJX NAP 0.01056 0.41262 8.6758
19 2VOH CIT 0.01287 0.41743 8.9172
20 1S3G AP5 0.02638 0.40716 9.67742
21 2OG2 MLI 0.0009848 0.4673 10.0457
22 3B9Q MLI 0.001859 0.45958 10.0457
23 4LZJ 22H 0.01029 0.41169 10.0457
24 4MKF AP5 0.01579 0.41926 10.1382
25 5G41 AP5 0.00281 0.46062 10.5023
26 4MKG AP5 0.01782 0.41568 10.5991
27 2RGX AP5 0.006519 0.43941 10.6796
28 3CV2 OXL 0.01596 0.41562 15.0685
29 5G3Y ADP 0.004601 0.42135 16.895
30 1UKZ AMP 0.004781 0.42057 34.4828
31 1UKZ ADP 0.01066 0.42027 34.4828
Pocket No.: 2; Query (leader) PDB : 2H92; Ligand: C5P; Similar sites found: 18
This union binding pocket(no: 2) in the query (biounit: 2h92.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ZPD DPX 0.01044 0.41699 1.36986
2 4R74 F6P 0.01158 0.40449 2.28311
3 4OIV XX9 0.03237 0.40269 2.28311
4 3WV1 WHH 0.03988 0.40078 2.33918
5 4DV8 0LX 0.03047 0.40008 3.65297
6 3I7V ATP 0.01371 0.40404 3.73134
7 2HHP FLC 0.003131 0.47305 4.10959
8 1M2Z BOG 0.01179 0.42635 4.10959
9 5BUK FAD 0.01622 0.42315 4.10959
10 3NW7 LGV 0.02814 0.41016 4.10959
11 1QPB TPP 0.01659 0.40466 5.47945
12 1QPB PYM 0.01659 0.40466 5.47945
13 2ZJ5 ADP 0.01838 0.40494 7.30594
14 4RW3 SHV 0.001625 0.47957 9.58904
15 1ZUI SKM 0.02475 0.40455 10.7143
16 2W8Q SIN 0.02198 0.40202 11.4155
17 1LNX URI 0.003 0.44507 14.8148
18 1JNR FAD 0.04155 0.41856 15.9817
Pocket No.: 3; Query (leader) PDB : 2H92; Ligand: C5P; Similar sites found: 15
This union binding pocket(no: 3) in the query (biounit: 2h92.bio3) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5G1X ADP 0.01186 0.40039 1.36986
2 1J0D 5PA 0.02074 0.40351 4.10959
3 4YZN 4K5 0.01835 0.40032 5.02283
4 2PYW SR1 0.0127 0.4099 5.47945
5 2MBR FAD 0.04598 0.41028 6.39269
6 5BVA FAD 0.04196 0.40528 8.6758
7 5X8I SQZ 0.01027 0.40532 9.13242
8 1VJY 460 0.01298 0.41865 9.58904
9 2QCS ANP 0.01637 0.40719 10.5023
10 3FB4 AP5 0.008719 0.43506 10.6481
11 4BQS K2Q 0.02891 0.40456 11.9318
12 1Q8Y ADP 0.01452 0.40188 12.3288
13 5LXM ADP 0.009995 0.40386 13.1579
14 3T3C 017 0.01665 0.40954 14.1414
15 2ZB3 NDP 0.02354 0.40337 18.2648
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