Structure of PDB 3gkz Chain A Binding Site BS01

Receptor Information
>3gkz Chain A (length=233) 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
SMEAEDAASYFCHQWSSFPFTFGSGTKLEIKRA
Ligand information
Ligand IDB40
InChIInChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1
InChIKeyMYWUZJCMWCOHBA-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](Cc1ccccc1)NC
ACDLabs 10.04N(C(Cc1ccccc1)C)C
CACTVS 3.341CN[CH](C)Cc1ccccc1
CACTVS 3.341CN[C@@H](C)Cc1ccccc1
OpenEye OEToolkits 1.5.0CC(Cc1ccccc1)NC
FormulaC10 H15 N
Name(2S)-N-methyl-1-phenylpropan-2-amine;
Methamphetamine
ChEMBLCHEMBL1201201
DrugBankDB01577
ZINCZINC000006021043
PDB chain3gkz Chain A Residue 500 [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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PDB3gkz Crystal structures of a therapeutic single chain antibody in complex with two drugs of abuse-Methamphetamine and 3,4-methylenedioxymethamphetamine.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y41 Y55 Y58 F106 E114 Y175 Y177 H230 W232 F237
Binding residue
(residue number reindexed from 1)		Y33 Y47 Y50 F98 E106 Y158 Y160 H213 W215 F220
Annotation score1
Binding affinityMOAD: Kd=10nM
PDBbind-CN: -logKd/Ki=8.00,Kd=10nM
External links