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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: 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 : 2H92; Ligand: C5P; Similar sites found with APoc: 66
This union binding pocket(no: 1) in the query (biounit: 2h92.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2F5X ASP 0.913242
2 1ZPD DPX 1.36986
3 3I7S PYR 1.82648
4 3UZO GLU 2.28311
5 5I60 67W 2.28311
6 2YPO PHE 2.28311
7 2WPB ZZI 2.28311
8 4NST ADP 2.28311
9 1KAO GDP 2.39521
10 1FL2 FAD 2.73973
11 1WB4 SXX 2.73973
12 4OMJ 2TX 3.19635
13 4UCC ZKW 3.19635
14 6ACS CIT 3.19635
15 4BFW ZVW 3.19635
16 3BY9 SIN 3.19635
17 1Q19 SSC 3.65297
18 1IYE PGU 3.65297
19 2BEK ATP 3.65297
20 2ZFZ ARG 3.79747
21 5BVE 4VG 4.15512
22 4RVG SAM 4.56621
23 4RVG TYD 4.56621
24 3H86 AP5 4.6875
25 5O4J 9KH 5.02283
26 5EOO CIT 5.02283
27 5O4J PJL 5.02283
28 5O4J SAH 5.02283
29 5K5Z ANP 5.02283
30 3RV5 DXC 5.61798
31 5AK0 8V1 5.93607
32 5K2M ADP 5.93607
33 1NXJ TLA 6.55738
34 1XXA ARG 7.69231
35 5EFQ ADP 7.76256
36 1KHT AMP 7.8125
37 4UAP NGA 7.89474
38 1E8G FCR 8.21918
39 1E8G FAD 8.21918
40 4CJX NAP 8.6758
41 2VOH CIT 8.9172
42 5WS9 ATP 9.13242
43 1S3G AP5 9.67742
44 2OG2 MLI 10.0457
45 3B9Q MLI 10.0457
46 4LZJ 22H 10.0457
47 5NE2 DGL 10.0457
48 4MKF AP5 10.1382
49 5G41 AP5 10.5023
50 4MKG AP5 10.5991
51 1ZIN AP5 10.5991
52 2RGX AP5 10.6796
53 4ONC 40B 10.9589
54 4NU0 AP5 11.0599
55 1Z83 AP5 11.2245
56 5LX9 OLB 11.4155
57 5LWY OLB 11.4155
58 4X8O AP5 12.1495
59 1AKY AP5 13.6986
60 1LNX URI 14.8148
61 3CV2 OXL 15.0685
62 5G3Y ADP 16.895
63 5HWK BEZ 16.895
64 5HR5 FLC 19.1781
65 1UKZ AMP 34.4828
66 1UKZ ADP 34.4828
Pocket No.: 2; Query (leader) PDB : 2H92; Ligand: C5P; Similar sites found with APoc: 28
This union binding pocket(no: 2) in the query (biounit: 2h92.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1SBZ FMN None
2 1FX8 BOG 2.28311
3 4R74 F6P 2.28311
4 4OIV XX9 2.28311
5 4OAS 2SW 3.125
6 2P3V SRT 3.19635
7 1IZC PYR 3.65297
8 4DV8 0LX 3.65297
9 3I7V ATP 3.73134
10 2HHP FLC 4.10959
11 1M2Z BOG 4.10959
12 5BUK FAD 4.10959
13 3NW7 LGV 4.10959
14 1J0D 5PA 4.10959
15 2HJR CIT 4.56621
16 6GL8 F3Q 4.65116
17 5AE2 FAD 5.02283
18 5HSA FAS 5.47945
19 1QPB PYM 5.47945
20 1QPB TPP 5.47945
21 4JD3 PLM 7.30594
22 4JD3 COA 7.30594
23 2ZJ5 ADP 7.30594
24 4RW3 SHV 9.58904
25 1ZUI SKM 10.7143
26 6BR8 6OU 10.9589
27 2W8Q SIN 11.4155
28 1JNR FAD 15.9817
Pocket No.: 3; Query (leader) PDB : 2H92; Ligand: C5P; Similar sites found with APoc: 32
This union binding pocket(no: 3) in the query (biounit: 2h92.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5G1X ADP 1.36986
2 4EKQ NPO 2.13904
3 3CIP ATP 2.73973
4 5DMZ ADP 3.19635
5 2PVN P63 3.65297
6 5DMM HCS 4.56621
7 2VBF TPP 4.56621
8 4YZN 4K5 5.02283
9 6C7Y ADP 5.12821
10 2PYW SR1 5.47945
11 3ALN ANP 5.93607
12 2MBR FAD 6.39269
13 4CZG QH3 6.39269
14 5BVA FAD 8.6758
15 5X8I SQZ 9.13242
16 3UIM ANP 10.0457
17 2RIO ADP 10.0457
18 2QCS ANP 10.5023
19 3FB4 AP5 10.6481
20 2CDN ADP 10.9453
21 2GAG FOA 10.9589
22 4BQS K2Q 11.9318
23 4BQS ADP 11.9318
24 1JG3 ADN 12.3288
25 1Q8Y ADP 12.3288
26 3GPO APR 12.5
27 5LXM ADP 13.1579
28 3T3C 017 14.1414
29 5MIT NAP 15.5251
30 5MIT FAD 15.5251
31 2ZB3 NDP 18.2648
32 2Z7R STU 31.0502
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