Receptor
PDB id Resolution Class Description Source Keywords
4YEE 2 Å EC: 2.-.-.- BETA2 CARBOHYDRATE BINDING MODULE (CBM) OF AMP-ACTIVATED PRO KINASE (AMPK) IN COMPLEX WITH GLUCOSYL-BETA-CYCLODEXTRIN RATTUS NORVEGICUS CARBOHYDRATE BINDING MODULE (CBM) AMP-ACTIVATED PROTEIN KIN(AMPK) GLYCOGEN SUGAR BINDING PROTEIN
Ref.: DETERMINANTS OF OLIGOSACCHARIDE SPECIFICITY OF THE CARBOHYDRATE-BINDING MODULES OF AMP-ACTIVATED PROTE KINASE. BIOCHEM.J. V. 468 245 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4CQ A:203;
B:203;
P:202;
F:202;
G:201;
N:203;
H:203;
C:203;
O:201;
K:202;
J:201;
D:202;
L:202;
R:201;
M:202;
I:203;
E:202;
Q:201;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
Kd = 0.32 uM
1297.12 C48 H80 O40 C([C@...
GOL B:201;
N:202;
K:201;
I:201;
A:202;
P:201;
C:202;
F:201;
D:201;
L:201;
M:201;
H:202;
B:202;
C:201;
A:201;
N:201;
E:201;
I:202;
H:201;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YEE 2 Å EC: 2.-.-.- BETA2 CARBOHYDRATE BINDING MODULE (CBM) OF AMP-ACTIVATED PRO KINASE (AMPK) IN COMPLEX WITH GLUCOSYL-BETA-CYCLODEXTRIN RATTUS NORVEGICUS CARBOHYDRATE BINDING MODULE (CBM) AMP-ACTIVATED PROTEIN KIN(AMPK) GLYCOGEN SUGAR BINDING PROTEIN
Ref.: DETERMINANTS OF OLIGOSACCHARIDE SPECIFICITY OF THE CARBOHYDRATE-BINDING MODULES OF AMP-ACTIVATED PROTE KINASE. BIOCHEM.J. V. 468 245 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 4YEE Kd = 0.32 uM 4CQ C48 H80 O40 C([C@@H]1[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 211 families.
1 1Z0M - BCD C42 H70 O35 C([C@@H]1[....
2 1Z0N - BCD C42 H70 O35 C([C@@H]1[....
3 4YEE Kd = 0.32 uM 4CQ C48 H80 O40 C([C@@H]1[....
4 4YEF Kd = 4.44 uM 4CQ C48 H80 O40 C([C@@H]1[....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 1Z0M - BCD C42 H70 O35 C([C@@H]1[....
2 1Z0N - BCD C42 H70 O35 C([C@@H]1[....
3 4YEE Kd = 0.32 uM 4CQ C48 H80 O40 C([C@@H]1[....
4 4YEF Kd = 4.44 uM 4CQ C48 H80 O40 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4CQ; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 4CQ 1 1
2 BCD 0.529412 0.911765
3 ACX 0.529412 0.911765
4 RCD 0.529412 0.911765
5 MAN MMA 0.5 0.916667
6 BGC GLA 0.483871 0.970588
7 GLA BMA 0.483871 0.970588
8 MAN BMA 0.483871 0.970588
9 BMA GLA 0.483871 0.970588
10 GLA BGC 0.483871 0.970588
11 GAL GAL 0.483871 0.970588
12 LAK 0.483871 0.970588
13 GLA GLC 0.483871 0.970588
14 MLB 0.483871 0.970588
15 GLC GLC GLC GLC BGC 0.46875 0.970588
16 GLC GLC GLC GLC GLC BGC 0.46875 0.970588
17 GLC GLC GLC 0.46875 0.970588
18 MAN MAN MAN 0.46875 0.970588
19 AHR AHR 0.42623 0.833333
20 FUB AHR 0.42623 0.833333
21 WZ2 0.415584 0.846154
22 FUB AHR AHR 0.40625 0.833333
23 AHR AHR AHR 0.40625 0.833333
24 MAN MMA MAN 0.405405 0.916667
25 GLC GLC GLC GLC 0.405405 0.970588
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4YEE; Ligand: 4CQ; Similar sites found: 27
This union binding pocket(no: 1) in the query (biounit: 4yee.bio9) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1EN2 NAG NAG NAG NAG 0.004763 0.40647 2.24719
2 1U1B PAX 0.02658 0.41682 3.33333
3 2X6T NAP 0.0284 0.41299 3.33333
4 5LVP ATP 0.01894 0.40071 4.44444
5 3ZW2 GAL FUC 0.01604 0.40366 4.5977
6 2PZM UDP 0.004507 0.47111 5.55556
7 2PZM NAD 0.004507 0.47111 5.55556
8 4U7W NDP 0.01427 0.4261 5.55556
9 5C8W PCG 0.01004 0.41202 6.66667
10 4CT7 TRP 0.002375 0.43571 7.77778
11 3OV6 MK0 0.02833 0.41303 7.77778
12 1RKX NAD 0.03298 0.40987 7.77778
13 4PIV NDP 0.03513 0.40572 8.88889
14 4QPL V3L 0.01818 0.40402 8.88889
15 4J1Q NDP 0.01302 0.42767 10
16 5JBE MAL 0.01413 0.41502 10
17 4R1S NAP 0.03332 0.40464 10
18 5G5G FAD 0.03212 0.421 11.1111
19 5BX3 NOJ 0.0138 0.41004 11.1111
20 5IVE 6E8 0.04185 0.40375 11.1111
21 1CE1 GLY THR SER SER PRO SER ALA ASP 0.04368 0.40035 11.1111
22 5GT9 NAP 0.03076 0.41239 12.2222
23 3UKR CKH 0.0114 0.40981 12.2222
24 5KVS 6XR 0.04252 0.40672 12.2222
25 4GLL NAD 0.01987 0.42268 17.7778
26 3FO2 BZH 0.007959 0.4205 18.8889
27 1MJJ HAL 0.009026 0.43308 32.2222
Pocket No.: 2; Query (leader) PDB : 4YEE; Ligand: 4CQ; Similar sites found: 6
This union binding pocket(no: 2) in the query (biounit: 4yee.bio15) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3V3L V3L 0.01236 0.40759 None
2 1WN3 HXC 0.03439 0.40201 None
3 3ZW2 NAG GAL FUC 0.01312 0.41063 4.5977
4 1CX4 CMP 0.02328 0.40212 6.66667
5 1YKD CMP 0.01329 0.41471 10
6 3PNA CMP 0.01199 0.40553 14.4444
Pocket No.: 3; Query (leader) PDB : 4YEE; Ligand: 4CQ; Similar sites found: 5
This union binding pocket(no: 3) in the query (biounit: 4yee.bio13) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4K55 H6P 0.01071 0.40664 None
2 2Y9G LAT 0.01056 0.40229 6.66667
3 2Y9G LBT 0.01056 0.40229 6.66667
4 5MSO NAP 0.02874 0.40885 8.88889
5 4B1L FRU 0.01214 0.40095 18.8889
Pocket No.: 4; Query (leader) PDB : 4YEE; Ligand: 4CQ; Similar sites found: 13
This union binding pocket(no: 4) in the query (biounit: 4yee.bio3) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4O1M NAD 0.03219 0.41016 None
2 3C6K SPD 0.04301 0.40871 5.55556
3 3C6K MTA 0.04301 0.40871 5.55556
4 4XV1 904 0.04867 0.40072 5.55556
5 2ZRU FMN 0.04094 0.41157 6.66667
6 2YY7 NAD 0.0382 0.40566 6.66667
7 5BV6 35G 0.02376 0.40357 7.77778
8 2WL5 COA 0.03422 0.40139 7.77778
9 5FBN 5WF 0.01634 0.42845 10
10 3AWJ COA 0.02484 0.40308 12.2222
11 3FV3 IVA VAL VAL STA ALA STA 0.0296 0.4098 13.3333
12 4YHO 4CC 0.01951 0.40855 13.3333
13 4HJY NAG NAG NAG 0.03639 0.40147 17.7778
Pocket No.: 5; Query (leader) PDB : 4YEE; Ligand: 4CQ; Similar sites found: 11
This union binding pocket(no: 5) in the query (biounit: 4yee.bio5) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2QHD DAO 0.02098 0.43531 None
2 4ZGS NAD 0.03096 0.40489 None
3 1NU4 MLA 0.03072 0.40185 None
4 3W6C NAG NAG 0.02541 0.41331 3.27869
5 4MFZ MFK 0.02779 0.40999 10
6 2PO3 T4K 0.03013 0.41497 11.1111
7 1OVD ORO 0.04439 0.40773 12.2222
8 1OVD FMN 0.04439 0.40773 12.2222
9 1YQD NAP 0.0393 0.40762 12.2222
10 4I54 1C1 0.04352 0.40193 15.5556
11 3L2B B4P 0.04038 0.40592 20
Pocket No.: 6; Query (leader) PDB : 4YEE; Ligand: 4CQ; Similar sites found: 2
This union binding pocket(no: 6) in the query (biounit: 4yee.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2JLD AG1 0.04233 0.40573 6.66667
2 4CFP NAG AMU NAG AMV 0.04205 0.40064 10
Pocket No.: 7; Query (leader) PDB : 4YEE; Ligand: 4CQ; Similar sites found: 12
This union binding pocket(no: 7) in the query (biounit: 4yee.bio11) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3L8H FX1 0.03748 0.40224 None
2 5JKG 6LF 0.04818 0.40202 3.33333
3 1LLU NAD 0.04519 0.40155 3.33333
4 1PR9 NAP 0.02921 0.41061 5.55556
5 154L NAG NAG NAG 0.02083 0.40037 5.55556
6 3G08 FEE 0.03047 0.4251 6.66667
7 4YZC STU 0.03263 0.41111 6.66667
8 1WPQ NAD 0.01962 0.40821 6.66667
9 4FFG 0U8 0.006135 0.40858 7.77778
10 5U5G NAP 0.02621 0.4085 8.88889
11 5JCM FAD 0.02156 0.43996 18.8889
12 5JCM NAD 0.02209 0.43996 18.8889
Pocket No.: 8; Query (leader) PDB : 4YEE; Ligand: 4CQ; Similar sites found: 3
This union binding pocket(no: 8) in the query (biounit: 4yee.bio18) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4M20 COA 0.03557 0.40134 None
2 2ABS ACP 0.02877 0.4221 6.66667
3 4FE9 GLC GLC BGC GLC GLC GLC GLC 0.005213 0.40997 11.1111
Pocket No.: 9; Query (leader) PDB : 4YEE; Ligand: 4CQ; Similar sites found: 5
This union binding pocket(no: 9) in the query (biounit: 4yee.bio6) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3SHR CMP 0.005017 0.40405 4.44444
2 3K5I AIR 0.03372 0.40906 6.66667
3 3O2Q PRO THR SEP PRO SER TYR 0.02301 0.40239 10
4 3WQQ IB3 0.04573 0.41149 13.3333
5 3WQQ NDP 0.04573 0.41149 13.3333
Pocket No.: 10; Query (leader) PDB : 4YEE; Ligand: 4CQ; Similar sites found: 7
This union binding pocket(no: 10) in the query (biounit: 4yee.bio14) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RGQ 13P 0.04733 0.4084 4.44444
2 3DLG GWE 0.04484 0.42293 7.77778
3 5A89 FMN 0.04742 0.41274 7.77778
4 4C4P GNP 0.03849 0.40238 7.77778
5 2G30 ALA ALA PHE 0.004648 0.45229 8.88889
6 4L9Z OXL 0.04904 0.40088 12.2222
7 1GQG DCD 0.02324 0.4084 30
Pocket No.: 11; Query (leader) PDB : 4YEE; Ligand: 4CQ; Similar sites found: 2
This union binding pocket(no: 11) in the query (biounit: 4yee.bio16) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WU6 DKI 0.03249 0.4011 11.1111
2 1ZAP A70 0.04305 0.40287 12.2222
Pocket No.: 12; Query (leader) PDB : 4YEE; Ligand: 4CQ; Similar sites found: 2
This union binding pocket(no: 12) in the query (biounit: 4yee.bio12) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1N07 FMN 0.02924 0.41392 2.22222
2 4KP7 1UQ 0.04387 0.4151 13.3333
Pocket No.: 13; Query (leader) PDB : 4YEE; Ligand: 4CQ; Similar sites found: 7
This union binding pocket(no: 13) in the query (biounit: 4yee.bio8) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1WAP TRP 0.02406 0.40041 None
2 4KQW NAP 0.03122 0.41501 2.22222
3 5CSD ACD 0.04269 0.40942 2.22222
4 1RYA GDP 0.03078 0.40676 8.88889
5 3ABI NAD 0.04582 0.40111 10
6 2GU8 796 0.04792 0.41935 17.7778
7 1VPV PLM 0.0339 0.4046 17.7778
Pocket No.: 14; Query (leader) PDB : 4YEE; Ligand: 4CQ; Similar sites found: 1
This union binding pocket(no: 14) in the query (biounit: 4yee.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4XDZ NDP 0.01342 0.42573 5.55556
Pocket No.: 15; Query (leader) PDB : 4YEE; Ligand: 4CQ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 15) in the query (biounit: 4yee.bio4) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 16; Query (leader) PDB : 4YEE; Ligand: 4CQ; Similar sites found: 4
This union binding pocket(no: 16) in the query (biounit: 4yee.bio17) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MO2 FAD 0.02946 0.41945 5.55556
2 4MO2 FDA 0.03567 0.41392 5.55556
3 5VC5 96M 0.0222 0.41389 6.66667
4 4PFC 2QX 0.03292 0.40348 10
Pocket No.: 17; Query (leader) PDB : 4YEE; Ligand: 4CQ; Similar sites found: 2
This union binding pocket(no: 17) in the query (biounit: 4yee.bio10) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ADA HPR 0.01934 0.4074 5.55556
2 3L9R L9Q 0.04303 0.40569 6.66667
Pocket No.: 18; Query (leader) PDB : 4YEE; Ligand: 4CQ; Similar sites found: 1
This union binding pocket(no: 18) in the query (biounit: 4yee.bio7) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4O1P ANP 0.02139 0.40452 10
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