Receptor
PDB id Resolution Class Description Source Keywords
5JIB 1.86 Å EC: 3.1.1.41 CRYSTAL STRUCTURE OF THE THERMOTOGA MARITIMA ACETYL ESTERASE COMPLEX WITH A SUBSTRATE ANALOG THERMOTOGA MARITIMA (STRAIN ATCC 43589DSM 3109 / JCM 10099) HYDROLASE CARBOHYDRATE METABOLISM CEPHALOSPORIN DEACETYLASROSSMANN FOLD
Ref.: CRYSTAL STRUCTURE OF THERMOTOGA MARITIMA ACETYL EST COMPLEX WITH A SUBSTRATE ANALOG: INSIGHTS INTO THE DISTINCTIVE SUBSTRATE SPECIFICITY IN THE CE7 CARBOH ESTERASE FAMILY BIOCHEM. BIOPHYS. RES. V. 476 63 2016 COMMUN.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OIA C:400;
E:400;
F:400;
A:400;
B:400;
D:400;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
191.183 C10 H9 N O3 c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5JIB 1.86 Å EC: 3.1.1.41 CRYSTAL STRUCTURE OF THE THERMOTOGA MARITIMA ACETYL ESTERASE COMPLEX WITH A SUBSTRATE ANALOG THERMOTOGA MARITIMA (STRAIN ATCC 43589DSM 3109 / JCM 10099) HYDROLASE CARBOHYDRATE METABOLISM CEPHALOSPORIN DEACETYLASROSSMANN FOLD
Ref.: CRYSTAL STRUCTURE OF THERMOTOGA MARITIMA ACETYL EST COMPLEX WITH A SUBSTRATE ANALOG: INSIGHTS INTO THE DISTINCTIVE SUBSTRATE SPECIFICITY IN THE CE7 CARBOH ESTERASE FAMILY BIOCHEM. BIOPHYS. RES. V. 476 63 2016 COMMUN.
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5JIB - OIA C10 H9 N O3 c1ccc2c(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5JIB - OIA C10 H9 N O3 c1ccc2c(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5JIB - OIA C10 H9 N O3 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OIA; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 OIA 1 1
2 UJ6 0.428571 0.708333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5JIB; Ligand: OIA; Similar sites found: 19
This union binding pocket(no: 1) in the query (biounit: 5jib.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2PX6 DH9 0.005236 0.43622 1.26582
2 2WKW W22 0.0003989 0.40008 2.7439
3 4JUI EGR 0.0002892 0.45214 3.2641
4 1WM1 PTB 0.00008883 0.41258 3.78549
5 1K0D GSH 0.01426 0.41402 3.84615
6 1Q8V MAN MAN MAN 0.009458 0.41228 3.96825
7 5CXX FER 0.00005243 0.43305 4
8 4FBL SPD 0.0001657 0.43796 4.27046
9 2YAJ 4HP 0.01288 0.40162 4.65116
10 2HU5 GLY PHE 0.0001451 0.52149 5.04451
11 1A8S PPI 0.00007601 0.50346 5.86081
12 3HSS MLA 0.0003385 0.44703 6.14334
13 3QM1 ZYC 0.00001136 0.45301 6.79245
14 1JT2 FER 0.003 0.43076 8.58209
15 2OCI TYC 0.0008646 0.43128 8.66142
16 1WHT BZS 0.00277 0.41912 13.0719
17 5AOA PPI 0.0006357 0.44989 13.986
18 5YAS FAC 0.0177 0.40125 20.6226
19 2WTN FER 0.00007374 0.45022 22.7092
Pocket No.: 2; Query (leader) PDB : 5JIB; Ligand: OIA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5jib.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5JIB; Ligand: OIA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5jib.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5JIB; Ligand: OIA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5jib.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5JIB; Ligand: OIA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5jib.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5JIB; Ligand: OIA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5jib.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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