Receptor
PDB id Resolution Class Description Source Keywords
4MYD 1.37 Å EC: 4.2.99.20 1.37 ANGSTROM CRYSTAL STRUCTURE OF E. COLI 2-SUCCINYL-6-HYDR CYCLOHEXADIENE-1-CARBOXYLATE SYNTHASE (MENH) IN COMPLEX WIT ESCHERICHIA COLI ALPHA/BETA HYDROLASE FOLD 2-SUCCINYL-6-HYDROXY-24-CYCLOHEXCARBOXYLATE SYNTHASE LYASE
Ref.: MOLECULAR BASIS OF THE GENERAL BASE CATALYSIS OF AN ALPHA/BETA-HYDROLASE CATALYTIC TRIAD J.BIOL.CHEM. 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
164 B:301;
A:301;
Valid;
Valid;
none;
none;
Kd = 28 uM
240.209 C11 H12 O6 C1=C[...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MYD 1.37 Å EC: 4.2.99.20 1.37 ANGSTROM CRYSTAL STRUCTURE OF E. COLI 2-SUCCINYL-6-HYDR CYCLOHEXADIENE-1-CARBOXYLATE SYNTHASE (MENH) IN COMPLEX WIT ESCHERICHIA COLI ALPHA/BETA HYDROLASE FOLD 2-SUCCINYL-6-HYDROXY-24-CYCLOHEXCARBOXYLATE SYNTHASE LYASE
Ref.: MOLECULAR BASIS OF THE GENERAL BASE CATALYSIS OF AN ALPHA/BETA-HYDROLASE CATALYTIC TRIAD J.BIOL.CHEM. 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4MYD Kd = 28 uM 164 C11 H12 O6 C1=C[C@H](....
2 4MYS - PYR C3 H4 O3 CC(=O)C(=O....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4MYD Kd = 28 uM 164 C11 H12 O6 C1=C[C@H](....
2 4MYS - PYR C3 H4 O3 CC(=O)C(=O....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4MYD Kd = 28 uM 164 C11 H12 O6 C1=C[C@H](....
2 4MYS - PYR C3 H4 O3 CC(=O)C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 164; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 164 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MYD; Ligand: 164; Similar sites found: 24
This union binding pocket(no: 1) in the query (biounit: 4myd.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1XKQ NDP 0.01822 0.40664 1.5873
2 5ITV NAI 0.01663 0.40505 1.5873
3 3X01 AMP 0.02006 0.40338 1.98413
4 1VPD TLA 0.01259 0.41513 2.38095
5 4CIB 7UZ 0.01862 0.40553 2.77778
6 1JGS SAL 0.001528 0.46036 2.89855
7 3QM1 ZYC 0.006376 0.41296 3.01887
8 2E4G TRP 0.01775 0.40439 3.1746
9 5U5G 7VD 0.01711 0.4052 3.57143
10 4UCC ZKW 0.0182 0.40787 3.86266
11 3HSS MLA 0.001511 0.48715 4.36508
12 3SRV S19 0.007371 0.40221 4.7619
13 3OV6 MK0 0.01275 0.41052 5.55556
14 2ZL4 ALA ALA ALA ALA 0.01066 0.42322 5.61225
15 2G2Y MLI 0.008572 0.42994 5.95238
16 5CXX FER 0.0006462 0.45917 9.12698
17 4ZXF 4S7 0.001964 0.40679 9.92064
18 3RV5 DXC 0.003725 0.482 10.1124
19 1A8S PPI 0.0006017 0.49514 13.4921
20 4CFS HQD 0.00305 0.42786 13.8889
21 1A8U BEZ 0.00009122 0.53027 16.6667
22 2OCI TYC 0.01069 0.41598 25.7937
23 4G9E C4L 0.002445 0.42348 38.0952
24 4UHF BUA 0.0002408 0.46807 42.0635
Pocket No.: 2; Query (leader) PDB : 4MYD; Ligand: 164; Similar sites found: 9
This union binding pocket(no: 2) in the query (biounit: 4myd.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4M7V RAR 0.03273 0.41732 2.28571
2 3R1V AZB 0.02705 0.40253 2.3622
3 4BFM ANP 0.01788 0.40543 2.77778
4 1R37 NAD 0.04035 0.40418 3.57143
5 2PX6 DH9 0.007834 0.41751 4.7619
6 2WKW W22 0.004513 0.42702 6.34921
7 5KY3 GFB 0.02014 0.40763 7.14286
8 1XRO LEU 0.01939 0.4211 7.53968
9 4C2G ALA ALA ALA ALA 0.005937 0.41384 8.73016
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