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Receptor
PDB id Resolution Class Description Source Keywords
3A2Y 1.95 Å EC: 3.5.1.78 E. COLI GSP AMIDASE C59A COMPLEXED WITH GSP ESCHERICHIA COLI GSP AMIDASE ATP-BINDING HYDROLASE LIGASE MULTIFUNCTIONALNUCLEOTIDE-BINDING
Ref.: STRUCTURE AND MECHANISM OF ESCHERICHIA COLI GLUTATHIONYLSPERMIDINE AMIDASE BELONGING TO THE FAM CYSTEINE; HISTIDINE-DEPENDENT AMIDOHYDROLASES/PEPTI PROTEIN SCI. V. 20 557 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TS5 A:198;
Valid;
none;
submit data
434.554 C17 H34 N6 O5 S C(CCN...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3A2Y 1.95 Å EC: 3.5.1.78 E. COLI GSP AMIDASE C59A COMPLEXED WITH GSP ESCHERICHIA COLI GSP AMIDASE ATP-BINDING HYDROLASE LIGASE MULTIFUNCTIONALNUCLEOTIDE-BINDING
Ref.: STRUCTURE AND MECHANISM OF ESCHERICHIA COLI GLUTATHIONYLSPERMIDINE AMIDASE BELONGING TO THE FAM CYSTEINE; HISTIDINE-DEPENDENT AMIDOHYDROLASES/PEPTI PROTEIN SCI. V. 20 557 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3A2Y - TS5 C17 H34 N6 O5 S C(CCNCCCNC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3A2Y - TS5 C17 H34 N6 O5 S C(CCNCCCNC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3A2Y - TS5 C17 H34 N6 O5 S C(CCNCCCNC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TS5; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 TS5 1 1
2 GCG 0.863636 0.976744
3 TS4 0.767123 0.913043
4 GSH 0.573529 0.880952
5 HGS 0.535211 0.863636
6 HCG 0.486486 0.904762
7 3GC 0.462687 0.809524
8 GSM 0.454545 0.822222
9 GTS 0.441558 0.606557
10 GDS 0.423077 0.826087
11 GS8 0.423077 0.755102
12 AHE 0.4125 0.840909
13 VB1 0.410256 0.840909
14 HGD 0.407407 0.787234
15 GSF 0.4 0.660714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3A2Y; Ligand: TS5; Similar sites found with APoc: 25
This union binding pocket(no: 1) in the query (biounit: 3a2y.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 2GU8 796 2.03046
2 2ZWI C5P 2.03046
3 4C3Y ANB 2.53807
4 4RKX 3S9 3.04569
5 4YKG FAD 3.04569
6 3QPB R1P 3.5533
7 3LKF PC 4.06091
8 4UCI ADN 4.06091
9 5Z5I XYP 4.06091
10 5J60 FAD 4.06091
11 4DE3 DN8 4.06091
12 3E5P PPI 4.06091
13 5ABU GTG 4.34783
14 3AJM 4IP 4.56853
15 2V7B BEZ 5.58376
16 3ICR FAD 5.58376
17 4Y4V DAL 6.09137
18 1GG6 APL 6.18557
19 3NTD FAD 7.1066
20 5EZ7 FAD 7.61421
21 5Y6Q MCN 7.61421
22 5FII PHE 9.80392
23 6MDE MEV 10.6599
24 2VMG MBG 14.6497
25 3CV2 COA 14.7208
Pocket No.: 2; Query (leader) PDB : 3A2Y; Ligand: TS5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3a2y.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3A2Y; Ligand: TS5; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 3a2y.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1GXU 2HP None
2 4USI AKG 3.8961
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