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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 with APoc: 65
This union binding pocket(no: 1) in the query (biounit: 4myd.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5ET3 60C None
2 4WG0 CHD None
3 1XKQ NDP 1.5873
4 3X01 AMP 1.98413
5 5MW4 5JU 1.98413
6 5WNL STU 1.98413
7 5XH2 NPO 2.38095
8 4O4Z N2O 2.5974
9 5ZRR 9J3 2.77778
10 3HKW IX6 2.77778
11 4MIB 28M 2.77778
12 4CIB 7UZ 2.77778
13 4UDK BMA 2.77778
14 1JGS SAL 2.89855
15 3QM1 ZYC 3.01887
16 5JIB OIA 3.1746
17 2E4G TRP 3.1746
18 1E6W NAD 3.1746
19 6A4R ASP 3.1746
20 5DEY 59T 3.57143
21 5U5G 7VD 3.57143
22 2P1C GG3 3.57143
23 4UCC ZKW 3.86266
24 3HSS MLA 4.36508
25 1EWF PC1 4.36508
26 6IKG MET ALA ALA 4.36508
27 3OTI C0T 4.36508
28 4MGA 27L 4.36508
29 5GWT NAD 4.7619
30 3SRV S19 4.7619
31 1U7T TDT 5.55556
32 3OV6 MK0 5.55556
33 2ZL4 ALA ALA ALA ALA 5.61225
34 2G2Y MLI 5.95238
35 1IUP ALQ 5.95238
36 5WL1 CUY 6.06061
37 3HUJ AGH 6.06061
38 2WKW W22 6.34921
39 3BJC WAN 6.34921
40 1T0S BML 6.74603
41 4URX FK1 7.93651
42 5ZUN 9JX 8.33333
43 4C2G ALA ALA ALA ALA 8.73016
44 5CXX FER 9.12698
45 5IKH 6BW 9.12698
46 4H9T HL4 9.52381
47 4ZXF 4S7 9.92064
48 3RV5 DXC 10.1124
49 1Y7I SAL 11.9048
50 6BVM EBV 11.976
51 6BVK EAV 11.976
52 6BVJ EAS 11.976
53 6BVL EBY 11.976
54 6BVI EC4 11.976
55 1A8S PPI 13.4921
56 4CFS HQD 13.8889
57 2NV2 GLN 16.1765
58 1A8U BEZ 16.6667
59 2Y69 CHD 17.0543
60 4FBL SPD 17.0635
61 2WTN FER 17.9283
62 2OCI TYC 25.7937
63 5Y02 MXN 29.9065
64 4G9E C4L 38.0952
65 4UHF BUA 42.0635
Pocket No.: 2; Query (leader) PDB : 4MYD; Ligand: 164; Similar sites found with APoc: 22
This union binding pocket(no: 2) in the query (biounit: 4myd.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4M7V RAR 2.28571
2 3R1V AZB 2.3622
3 3MKH FAD 2.77778
4 4BFM ANP 2.77778
5 4OB6 S2T 2.77778
6 3SXN COA 3.1746
7 1R37 NAD 3.57143
8 1GT6 OLA 3.96825
9 2PX6 DH9 4.7619
10 5DUF G7A 5.15873
11 2ZYI STE 5.55556
12 4GJ3 0XP 5.95238
13 1V7C HEY 5.95238
14 1LBT T80 6.34921
15 5KY3 GFB 7.14286
16 1XRO LEU 7.53968
17 2WUF KEM 7.53968
18 1LLF F23 7.93651
19 1DUB CAA 9.12698
20 1JT2 FER 10.7143
21 4LXH C1E 14.2857
22 5LP1 71H 15.0794
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