Structure of PDB 3gm0 Chain A Binding Site BS01

Receptor Information
>3gm0 Chain A (length=237) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVQLQESGPSLVKPSQTLSLTCSVTGDSVTSGYWSWIRQFPGNKLDYMGY
ISYRGSTYYNPSLKSRISITRDTSKNQVYLQLKSVSSEDTATYYCSYFDS
DDYAMEYWGQGTSVTVSGGGGSGGGGSQIVLTQSPAIMSASPGEKVTLTC
SASSSVSSSHLYWYQQKPGSSPKLWIYSTSNLASGVPARFSGSGSGTSYS
LTISSMEAEDAASYFCHQWSSFPFTFGSGTKLEIKRA
Ligand information
Ligand IDB41
InChIInChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3/t8-/m0/s1
InChIKeySHXWCVYOXRDMCX-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](Cc1ccc2c(c1)OCO2)NC
CACTVS 3.341CN[CH](C)Cc1ccc2OCOc2c1
CACTVS 3.341CN[C@@H](C)Cc1ccc2OCOc2c1
OpenEye OEToolkits 1.5.0CC(Cc1ccc2c(c1)OCO2)NC
ACDLabs 10.04O1c2ccc(cc2OC1)CC(NC)C
FormulaC11 H15 N O2
Name(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine;
3,4 methylenedioxy-n-methylamphetamine;
MDMA;
Ecstasy
ChEMBLCHEMBL195390
DrugBank
ZINCZINC000000000859
PDB chain3gm0 Chain A Residue 600 [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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PDB3gm0 Crystal structures of a therapeutic single chain antibody in complex with two drugs of abuse-Methamphetamine and 3,4-methylenedioxymethamphetamine.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y41 Y55 Y58 F106 E114 Y175 H230 W232 F237
Binding residue
(residue number reindexed from 1)		Y33 Y47 Y50 F98 E106 Y162 H217 W219 F224
Annotation score1
Binding affinityMOAD: Kd=17nM
PDBbind-CN: -logKd/Ki=7.77,Kd=17nM
External links