Receptor
PDB id Resolution Class Description Source Keywords
1W96 1.8 Å EC: 6.4.1.2 CRYSTAL STRUCTURE OF BIOTIN CARBOXYLASE DOMAIN OF ACETYL- COENZYME A CARBOXYLASE FROM SACCHAROMYCES CEREVISIAE IN C OMPLEX WITH SORAPHEN A SACCHAROMYCES CEREVISIAE LIGASE OBESITY DIABETES FATTY ACID METABOLISM STRUCTURE-BASED DRUG DESIGN ALLOSTERIC INHIBITION POLYKETIDE
Ref.: A MECHANISM FOR THE POTENT INHIBITION OF EUKARYOTIC ACETYL-COENZYME A CARBOXYLASE BY SORAPHEN A, A MACROCYCLIC POLYKETIDE NATURAL PRODUCT MOL.CELL V. 16 881 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
S1A A:1567;
B:1567;
C:1550;
Valid;
Valid;
Valid;
none;
none;
none;
Kd ~ 3.9 nM
520.655 C29 H44 O8 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1W96 1.8 Å EC: 6.4.1.2 CRYSTAL STRUCTURE OF BIOTIN CARBOXYLASE DOMAIN OF ACETYL- COENZYME A CARBOXYLASE FROM SACCHAROMYCES CEREVISIAE IN C OMPLEX WITH SORAPHEN A SACCHAROMYCES CEREVISIAE LIGASE OBESITY DIABETES FATTY ACID METABOLISM STRUCTURE-BASED DRUG DESIGN ALLOSTERIC INHIBITION POLYKETIDE
Ref.: A MECHANISM FOR THE POTENT INHIBITION OF EUKARYOTIC ACETYL-COENZYME A CARBOXYLASE BY SORAPHEN A, A MACROCYCLIC POLYKETIDE NATURAL PRODUCT MOL.CELL V. 16 881 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1W96 Kd ~ 3.9 nM S1A C29 H44 O8 C[C@H]1C=C....
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 1W96 Kd ~ 3.9 nM S1A C29 H44 O8 C[C@H]1C=C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3JRX Kd ~ 1 nM S1A C29 H44 O8 C[C@H]1C=C....
2 1W96 Kd ~ 3.9 nM S1A C29 H44 O8 C[C@H]1C=C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: S1A; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 S1A 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1W96; Ligand: S1A; Similar sites found: 39
This union binding pocket(no: 1) in the query (biounit: 1w96.bio3) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1KC7 PPR 0.008002 0.42946 1.80505
2 2OBD PCW 0.0172 0.40111 2.52101
3 4RW3 PLM 0.01872 0.40785 2.64901
4 1YLH PYR 0.01164 0.40249 2.70758
5 3R9V DXC 0.02296 0.4039 2.7972
6 2VWA PTY 0.01387 0.41247 2.9703
7 1TV5 N8E 0.01626 0.41649 3.83747
8 1NF8 BOG 0.006914 0.44058 3.86473
9 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.02716 0.41729 4.0153
10 3CV2 COA 0.0242 0.40854 4.13534
11 1GJW GLC 0.02213 0.40709 4.15162
12 4UCC ZKW 0.02194 0.41005 4.29185
13 5V4R MGT 0.002172 0.46191 4.93827
14 3NV6 CAM 0.005573 0.41049 5.0885
15 3MTX PGT 0.0115 0.41046 5.29801
16 1BRW URA 0.01923 0.4066 5.31178
17 2G30 ALA ALA PHE 0.01036 0.40796 5.41516
18 1H0A I3P 0.0039 0.44377 5.6962
19 2EVL GAL SPH EIC 0.04172 0.40084 5.74163
20 4ZOM 4Q3 0.04828 0.40779 5.77778
21 4ZGM 32M 0.01446 0.4136 6.55738
22 4QEK GLC 0.02898 0.40187 6.64452
23 1OW4 2AN 0.009529 0.40684 6.97674
24 5OCA 9QZ 0.00302 0.46472 7.14286
25 1JGS SAL 0.0002534 0.45954 7.24638
26 4V3I ASP LEU THR ARG PRO 0.02093 0.4036 7.393
27 1QKQ MAN 0.0003009 0.4885 8.4507
28 2YLD CMO 0.01104 0.4247 8.66142
29 5GVL GI8 0.02812 0.40049 9.04977
30 5GVL PLG 0.02812 0.40049 9.04977
31 5MWE TCE 0.008804 0.4218 11.4286
32 1DKF OLA 0.007659 0.4073 11.588
33 5IJJ I6P 0.02336 0.4041 14.5833
34 3N7S 3N7 0.00778 0.4327 15.6522
35 5CHR 4NC 0.01175 0.41751 16.0584
36 5U98 1KX 0.0484 0.4009 17.1717
37 5L2J 70E 0.02996 0.41571 20.4082
38 5L2J 6UL 0.0284 0.41571 20.4082
39 2DYR PGV 0.02468 0.40034 36.1702
Pocket No.: 2; Query (leader) PDB : 1W96; Ligand: S1A; Similar sites found: 25
This union binding pocket(no: 2) in the query (biounit: 1w96.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WOE ADP 0.009783 0.42376 1.44404
2 4CS4 AXZ 0.006436 0.43154 1.45985
3 4CS4 ANP 0.01648 0.4066 1.45985
4 3G1Z AMP 0.01142 0.40908 1.84049
5 5D9G GLU ASN LEU TYR PHE GLN 0.005584 0.42879 2.43902
6 1RYD GLC 0.003419 0.44796 2.58398
7 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.03523 0.4037 2.72109
8 4FE2 AIR 0.003538 0.43368 2.7451
9 3JQ3 ADP 0.01653 0.40129 3.00546
10 1J78 VDY 0.01976 0.40151 3.27511
11 4KBA 1QM 0.007958 0.42116 3.92749
12 4MRP GSH 0.0422 0.40575 3.97112
13 4MOB ADP 0.009412 0.42588 4.21687
14 3FW4 CAQ 0.004498 0.41722 4.49438
15 1X54 4AD 0.01036 0.40117 4.83871
16 1XK5 TPG 0.02235 0.4049 4.90196
17 5KJW 53C 0.006703 0.43463 4.91803
18 2YKL NLD 0.005317 0.42071 5.18868
19 4OYA 1VE 0.0139 0.42758 5.53191
20 3ZJX BOG 0.00729 0.43516 5.53633
21 2PNC CLU 0.008878 0.42951 5.59567
22 5H2U 1N1 0.009991 0.40392 5.61798
23 3H0L ADP 0.01601 0.40196 9.57447
24 2VDF OCT 0.001392 0.43487 13.834
25 2Y69 CHD 0.02024 0.40765 26.9841
Pocket No.: 3; Query (leader) PDB : 1W96; Ligand: S1A; Similar sites found: 6
This union binding pocket(no: 3) in the query (biounit: 1w96.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3WXL ADP 0.02492 0.40108 1.73745
2 3E9I XAH 0.01443 0.40026 2.63692
3 3I0O ADP 0.01743 0.40017 2.65487
4 4ZTD ALA GLY ALA GLY ALA 0.02491 0.40481 2.7668
5 1XMY ROL 0.02096 0.40023 3.51759
6 5CLO NS8 0.01725 0.4057 5.08475
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