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Receptor
PDB id Resolution Class Description Source Keywords
4CYD 1.82 Å NON-ENZYME: OTHER GLXR BOUND TO CAMP SYNTHETIC CONSTRUCT TRANSCRIPTION TRANSCRIPTIONAL REGULATOR
Ref.: THE CRYSTAL STRUCTURES OF APO AND CAMP-BOUND GLXR F CORYNEBACTERIUM GLUTAMICUM REVEAL STRUCTURAL AND DY CHANGES UPON CAMP BINDING IN CRP/FNR FAMILY TRANSCR FACTORS. PLOS ONE V. 9 3265 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1229;
A:1230;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
CMP B:1228;
C:1228;
A:1228;
D:1226;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 17 uM
329.206 C10 H12 N5 O6 P c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CYD 1.82 Å NON-ENZYME: OTHER GLXR BOUND TO CAMP SYNTHETIC CONSTRUCT TRANSCRIPTION TRANSCRIPTIONAL REGULATOR
Ref.: THE CRYSTAL STRUCTURES OF APO AND CAMP-BOUND GLXR F CORYNEBACTERIUM GLUTAMICUM REVEAL STRUCTURAL AND DY CHANGES UPON CAMP BINDING IN CRP/FNR FAMILY TRANSCR FACTORS. PLOS ONE V. 9 3265 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4CYD Kd = 17 uM CMP C10 H12 N5 O6 P c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4CYD Kd = 17 uM CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 3I59 - N6R C19 H22 N5 O6 P C[C@H](Cc1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4CYD Kd = 17 uM CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 3I59 - N6R C19 H22 N5 O6 P C[C@H](Cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CMP; Similar ligands found: 93
No: Ligand ECFP6 Tc MDL keys Tc
1 2BA 1 0.984848
2 CMP 1 1
3 RP1 0.757143 0.928571
4 SP1 0.757143 0.928571
5 1YD 0.727273 0.902778
6 4BW 0.727273 0.902778
7 1SY 0.653061 0.902778
8 1OR 0.635294 0.807692
9 4UR 0.626263 0.902778
10 7CH 0.580247 0.984615
11 6SX 0.573171 0.953846
12 6SZ 0.559524 0.984848
13 N6R 0.535354 0.914286
14 N6S 0.535354 0.914286
15 PCG 0.534091 0.888889
16 35G 0.534091 0.888889
17 C2E 0.534091 0.902778
18 1YC 0.53 0.875
19 Y3J 0.506667 0.753623
20 XYA 0.5 0.826087
21 5CD 0.5 0.811594
22 ACK 0.5 0.897059
23 RAB 0.5 0.826087
24 ADN 0.5 0.826087
25 6SW 0.494382 0.9
26 5AD 0.493151 0.776119
27 5N5 0.486842 0.8
28 75G 0.483146 0.890411
29 A4D 0.480519 0.8
30 M2T 0.475 0.736842
31 MTA 0.469136 0.777778
32 CC5 0.466667 0.850746
33 EP4 0.4625 0.756757
34 DTA 0.45679 0.816901
35 QQX 0.452381 0.835616
36 LMS 0.447059 0.7875
37 AMP 0.447059 0.927536
38 QQY 0.447059 0.847222
39 A 0.447059 0.927536
40 3DH 0.440476 0.777778
41 3AM 0.435294 0.913043
42 A2D 0.431818 0.928571
43 J7C 0.431818 0.75
44 ABM 0.431818 0.901408
45 ZAS 0.430233 0.77027
46 7D7 0.428571 0.771429
47 S4M 0.426966 0.666667
48 SRA 0.425287 0.876712
49 6RE 0.425287 0.74026
50 3AD 0.425 0.838235
51 2AM 0.423529 0.9
52 BA3 0.422222 0.928571
53 A12 0.422222 0.864865
54 AP2 0.422222 0.864865
55 MAO 0.422222 0.740741
56 DSH 0.420455 0.727273
57 NEC 0.420455 0.726027
58 AOC 0.420455 0.802817
59 A3G 0.420455 0.780822
60 SFG 0.419355 0.753425
61 6JR 0.419048 0.927536
62 ADP 0.417582 0.901408
63 AP5 0.417582 0.928571
64 5AS 0.417582 0.741176
65 B4P 0.417582 0.928571
66 A3N 0.41573 0.767123
67 APC 0.414894 0.864865
68 AN2 0.413043 0.888889
69 SON 0.413043 0.864865
70 AT4 0.413043 0.864865
71 EEM 0.412371 0.691358
72 GJV 0.411111 0.730769
73 GGZ 0.41 0.78481
74 OVE 0.409091 0.863014
75 M33 0.408602 0.888889
76 ADX 0.408602 0.810127
77 AU1 0.408602 0.876712
78 CA0 0.408602 0.876712
79 A3P 0.406593 0.927536
80 5X8 0.404255 0.767123
81 ATP 0.404255 0.901408
82 ACP 0.404255 0.876712
83 HEJ 0.404255 0.901408
84 50T 0.404255 0.888889
85 ADP VO4 0.40404 0.888889
86 VO4 ADP 0.40404 0.888889
87 SAM 0.402062 0.691358
88 0UM 0.401961 0.7
89 AR6 0.4 0.901408
90 AQP 0.4 0.901408
91 5FA 0.4 0.901408
92 APR 0.4 0.901408
93 PRX 0.4 0.876712
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CYD; Ligand: CMP; Similar sites found with APoc: 77
This union binding pocket(no: 1) in the query (biounit: 4cyd.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3L6R MLI 1.44509
2 4P7U 1PS 1.78571
3 3B8I OXL 2.22222
4 3O94 NCA 2.36967
5 6BYM HC3 2.46305
6 1K12 FUC 2.53165
7 6CGZ HL6 2.66667
8 5A8E XTK 3.11111
9 5J60 FAD 3.11111
10 3GE7 AFQ 3.55556
11 2JK0 ASP 3.55556
12 5UR6 8KM 3.8674
13 4JGT PYR 4
14 4HE2 AMP 4.44444
15 5K4W THR 4.44444
16 2AE2 NAP 4.88889
17 2AE2 PTO 4.88889
18 3NOJ PYR 5.33333
19 4NZ6 DGL 5.77778
20 1OFZ FUC 5.77778
21 1OFZ FUL 5.77778
22 6B5G NAD 6.22222
23 5BOE PEP 6.22222
24 4UP4 GAL NAG 6.22222
25 5Z49 RUB 6.66667
26 4IV9 FAD 7.11111
27 4OKZ 3E9 7.11111
28 2I6U NVA 7.16612
29 1Q19 SSC 7.55556
30 3HQ9 OXL 8.11594
31 6ER9 FAD 9.77778
32 1IT7 GUN 11.5556
33 3KC1 2T6 11.5556
34 2VUT NAD 11.5556
35 4CQM NAP 12.8889
36 5ECP MET 14.2857
37 5ECP JAA 14.2857
38 2ZJ1 ARJ 14.2857
39 2ZJ1 NAD 14.2857
40 5JFS 6K0 14.2857
41 1FWV SGA MAG FUC 16
42 5UR1 YY9 16.4444
43 1CX4 CMP 17.7778
44 1H82 GZZ 17.7778
45 3JUC PCA 19.0476
46 2AZ3 CDP 19.0476
47 1D8C GLV 19.0476
48 3OF1 CMP 19.5556
49 5H5O PCG 20.9302
50 1NE6 SP1 21.7778
51 3SHR CMP 22.2222
52 1GG6 APL 22.9008
53 4NVP 7CH 24.4444
54 2PTM CMP 24.8889
55 4AVB CMP 25.7778
56 1QRP HH0 28.5714
57 5BV6 35G 28.9474
58 5K8S CMP 29.0541
59 3PNA CMP 29.2208
60 5KBF CMP 30.2222
61 4KU7 PCG 31.3725
62 3OCP CMP 33.0935
63 5KJZ PCG 33.3333
64 4LIK CIT 33.3333
65 6BGC BGC 33.3333
66 1KSK URA 33.3333
67 1KC7 PPR 33.3333
68 4OFG PCG 34.0278
69 5JAX 6J7 35.5556
70 5C8W PCG 41.958
71 3ZPG 5GP 42.8571
72 2XHK AKG 44.5946
73 2XKO AKG 44.5946
74 3LA3 2FT 45.7778
75 3KCC CMP 46.2222
76 2GAG FAD 47.619
77 2GAG FOA 47.619
78 4N9I PCG 50
Pocket No.: 2; Query (leader) PDB : 4CYD; Ligand: CMP; Similar sites found with APoc: 27
This union binding pocket(no: 2) in the query (biounit: 4cyd.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2BO4 FLC 2.22222
2 5B0I BOG 2.22222
3 3B6R CRN 2.66667
4 4GNC ASO 3.11111
5 1U6R IOM 3.11111
6 1VRP IOM 3.11111
7 2RH1 CAU 3.11111
8 2RKV ZBA 3.55556
9 3ODU ITD 4
10 6AZQ C5J 4
11 1VAY AZA 4
12 3SCH TB6 4.54545
13 1YVZ JPC 4.88889
14 2XZ9 PYR 4.88889
15 3MMH SME 5.38922
16 3MQG ACO 5.72917
17 1P0Z FLC 6.10687
18 6AC9 ANP 6.22222
19 4JX1 CAH 7.55556
20 1O68 KIV 9.33333
21 3WXL ADP 10.2222
22 2J5V PCA 13.3333
23 5ECP ATP 14.2857
24 3RDE OYP 14.6667
25 2XCU C5P 15.1111
26 1M3U KPL 23.8095
27 2WT9 NIO 42.8571
Pocket No.: 3; Query (leader) PDB : 4CYD; Ligand: CMP; Similar sites found with APoc: 19
This union binding pocket(no: 3) in the query (biounit: 4cyd.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2CHT TSA None
2 2VWT PYR 3.11111
3 4B5W PYR 3.11111
4 3RI1 3RH 4
5 3VPB ADP 5.33333
6 5EQ8 HSO 6.13718
7 4WGF HX2 6.82927
8 4ZY1 4U5 10.6667
9 5OLK DTP 14.2222
10 1EYQ NAR 23.8095
11 1JGT APC 23.8095
12 1JGT CMA 23.8095
13 3X0V FAD 28.5714
14 1UA4 GLC 28.5714
15 1UA4 BGC 28.5714
16 4C3Y ANB 28.5714
17 1PG4 PRX 33.3333
18 1PG4 COA 33.3333
19 2CXG GLC GLC 38.0952
Pocket No.: 4; Query (leader) PDB : 4CYD; Ligand: CMP; Similar sites found with APoc: 14
This union binding pocket(no: 4) in the query (biounit: 4cyd.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZEI CRS None
2 5A5W GUO 1.97628
3 2V9M CIT 3.11111
4 3UOY NAP 3.11111
5 3UOY FAD 3.11111
6 2VFT SOR 5.33333
7 5AIP 4HP 6.84932
8 3AB4 LYS 8
9 4AG5 ADP 23.8095
10 5Y1G AKB 28.5714
11 6A4R ASP 33.3333
12 2OO0 XAP 33.3333
13 3B8Y ADA ADA ADA ADA 38.0952
14 4Q0A 4OA 42.8571
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