Structure of PDB 4lar Chain H Binding Site BS01

Receptor Information
>4lar Chain H (length=232) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVQLQESGPSLVKPSQTLSLTCSVTGDSVTSGYWSWIRQFPGNKLDYMGY
ISYRGSTYYNPSLKSRISITRDTSKNQVYLQLKSVSSEDTATYYCSYFDS
DDYAMEYWGQGTSVTVSSGGGGSQIVLTQSPAIMSASPGEKVTLTCSASS
SVSSSHLYWYQQKPGSSPKLWIYSTSNLASGVPARFSGSGSGTSYSLTIS
SMEAEDAASYFCHQWSSFPFTFGSGTKLEIKR
Ligand information
Ligand ID1WE
InChIInChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1
InChIKeyKWTSXDURSIMDCE-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(Cc1ccccc1)N
CACTVS 3.385C[C@H](N)Cc1ccccc1
ACDLabs 12.01NC(Cc1ccccc1)C
OpenEye OEToolkits 1.7.6C[C@@H](Cc1ccccc1)N
CACTVS 3.385C[CH](N)Cc1ccccc1
FormulaC9 H13 N
Name(2S)-1-phenylpropan-2-amine;
Dextroamphetamine;
D-amphetamine;
Dexamphetamine;
Dexedrine;
Dextrostat
ChEMBLCHEMBL612
DrugBankDB01576
ZINCZINC000006021033
PDB chain4lar Chain H Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4lar Structural characterization of a therapeutic anti-methamphetamine antibody fragment: oligomerization and binding of active metabolites.
Resolution2.38 Å
Binding residue
(original residue number in PDB)		Y33 F98 E106 H213 W215 F220
Binding residue
(residue number reindexed from 1)		Y33 F98 E106 H213 W215 F220
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.68,Kd=20.7uM
External links