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DB00996 : gabapentin

Approved drug gabapentin ... 4 targets DB00996

Generic name: gabapentin PDB Het Group: GBN
 
4 structures in PDB
Brand name(s): aclonium, neurontin, novo-gabapentin.
Formula: C9H17No2
IUPAC Formula: 2-[1-(Aminomethyl)cyclohexyl]acetic acid
PDB name: [1-(Aminomethyl)cyclohexyl]acetic acid

4
There are 4 target proteins defined in DrugBank for this drug.
 1 
1 of these target proteins has one or more structures in the PDB.
 4 
There are 4 PDB structures containing the drug molecule bound to a protein that is not specified as a target.
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Target proteins

DrugBank drug Target 1:   UniProt id: P54289 (CA2D1_HUMAN)  -  Voltage-dependent calcium channel subunit alpha-2/delta-1
UniProt id: P54289    1103 a.a.  
 
There are no structures of the target protein in the PDB (click icon on left for list of closest matches)
DrugBank drug Target 2:   UniProt id: Q9NY47 (CA2D2_HUMAN)  -  Voltage-dependent calcium channel subunit alpha-2/delta-2
UniProt id: Q9NY47    1150 a.a.  
 
There are no structures of the target protein in the PDB (click icon on left for list of closest matches)
DrugBank drug Target 3:   UniProt id: Q00975 (CAC1B_HUMAN)  -  Voltage-dependent N-type calcium channel subunit alpha-1B
UniProt id: Q00975    2338 a.a.  
2lcm A     28 a.a. 28   NMR  
There are no PDB entries containing gabapentin bound to this target protein, although there is 1 entry of the target protein in the PDB (see above).
DrugBank drug Target 4:   UniProt id: P30542 (AA1R_HUMAN)  -  Adenosine A1 receptor
UniProt id: P30542    326 a.a.  
 
There are no structures of the target protein in the PDB (click icon on left for list of closest matches)

Key:    PfamA domain  PfamB domain  Secondary structure  Bound drug molecule

 

Other proteins with gabapentin bound in the PDB

There are 3 "non-target" proteins in the PDB containing the gabapentin molecule bound. That is, the UniProt code for the proteins is missing or does not match any of the drug targets listed above.

Protein 1:   UniProt id: O15382 ()  -  Branched-chain-amino-acid aminotransferase, mitochondrial OS=Homo sapiens GN=BCAT2 PE=1 SV=2
UniProt id: O15382    391 a.a.  
2a1h A,B   363 a.a. 362   X-ray 1.80 Å
The PDB contains 1 entry of gabapentin bound to this protein
Protein 2:   UniProt id: P54687 ()  -  Branched-chain-amino-acid aminotransferase, cytosolic OS=Homo sapiens GN=BCAT1 PE=1 SV=3
UniProt id: P54687    385 a.a.  
1. 2coj A,B   359 a.a. 358   X-ray 2.40 Å
  2. 2coi A,B   358 a.a. 357   X-ray 1.90 Å
The PDB contains 2 entries of gabapentin bound to this protein
Protein 3:   UniProt id: Q5SM19 ()  -  Branched-chain amino acid aminotransferase (IlvE) OS=Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) GN=TTHA0124 PE=1 SV=1
UniProt id: Q5SM19    307 a.a.  
2ej3 A,B,C   297 a.a. 297   X-ray 2.20 Å
The PDB contains 1 entry of gabapentin bound to this protein

Key:    PfamA domain  PfamB domain  Secondary structure  Bound drug molecule

The black crosses on the secondary structure diagrams indicate where the PDB and UniProt sequences differ.

Where there is more than one PDB model for a given UniProt sequence, the models are ordered by: 1. decreasing order of similarity to the UniProt sequence, 2. X-ray structures (in order of increasing resolution), NMR structures, and theoretical models. Clicking on any PDB code take you to the corresponding PDBsum page.

 

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