Receptor
PDB id Resolution Class Description Source Keywords
4HDK 1.5 Å EC: 2.4.2.21 CRYSTAL STRUCTURE OF ARSAB IN COMPLEX WITH PHLOROGLUCINOL SPOROMUSA OVATA TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO THE FUNCTION OF THE NICOTI MONONUCLEOTIDE:PHENOL/P-CRESOL PHOSPHORIBOSYLTRANSF (ARSAB) ENZYME FROM SPOROMUSA OVATA. BIOCHEMISTRY V. 51 8571 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
13X A:702;
B:402;
Valid;
Valid;
none;
none;
submit data
126.11 C6 H6 O3 c1c(c...
CL A:701;
Invalid;
none;
submit data
35.453 Cl [Cl-]
EDO A:703;
B:401;
B:403;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HDK 1.5 Å EC: 2.4.2.21 CRYSTAL STRUCTURE OF ARSAB IN COMPLEX WITH PHLOROGLUCINOL SPOROMUSA OVATA TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO THE FUNCTION OF THE NICOTI MONONUCLEOTIDE:PHENOL/P-CRESOL PHOSPHORIBOSYLTRANSF (ARSAB) ENZYME FROM SPOROMUSA OVATA. BIOCHEMISTRY V. 51 8571 2012
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4HDK - 13X C6 H6 O3 c1c(cc(cc1....
2 4HDR - DMD C9 H10 N2 Cc1cc2c(cc....
3 4HDM - PCR C7 H8 O Cc1ccc(cc1....
4 4HDS - IPH C6 H6 O c1ccc(cc1)....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4HDK - 13X C6 H6 O3 c1c(cc(cc1....
2 4HDR - DMD C9 H10 N2 Cc1cc2c(cc....
3 4HDM - PCR C7 H8 O Cc1ccc(cc1....
4 4HDS - IPH C6 H6 O c1ccc(cc1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4HDK - 13X C6 H6 O3 c1c(cc(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 13X; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 13X 1 1
2 2A7 0.428571 0.842105
3 RCO 0.411765 0.9375
4 34D 0.409091 0.842105
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HDK; Ligand: 13X; Similar sites found: 18
This union binding pocket(no: 1) in the query (biounit: 4hdk.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4Q4K FMN 0.0358 0.40154 2.29885
2 1M7Y PPG 0.03831 0.40492 2.58621
3 5K52 OCD 0.02708 0.40209 3.01887
4 2HFP NSI 0.004033 0.44822 3.19149
5 4V3I ASP LEU THR ARG PRO 0.01428 0.40341 3.89105
6 3P3G 3P3 0.02279 0.41459 4
7 3P3G UKW 0.02279 0.41459 4
8 4R74 F6P 0.004773 0.441 4.28571
9 4EKQ NPO 0.01519 0.40977 4.81283
10 2O4N TPV 0.01821 0.41707 5.05051
11 5DEQ ARA 0.01169 0.40439 5.70175
12 3OZG SSI 0.02111 0.40057 6.4
13 4M37 SAH 0.01952 0.40779 6.70554
14 2FXD DR7 0.01584 0.42427 8.08081
15 4NZ6 DGL 0.001567 0.44813 9.26518
16 4NZ6 DLY 0.008233 0.40927 9.26518
17 1ND2 MYR 0.01904 0.40082 23.5294
18 3BEJ MUF 0.03158 0.40016 36
Pocket No.: 2; Query (leader) PDB : 4HDK; Ligand: 13X; 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: 4hdk.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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