Structure of PDB 4gqp Chain H Binding Site BS01

Receptor Information
>4gqp Chain H (length=229) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVQLQESGPSLVKPSQTLSLTCSVTGDSVTSGYWSWIRQFPGNKLDYMGY
ISYRGSTYYNPSLKSRISITRDTSKNQVYLQLKSVSSEDTATYYCTYFDS
DDYAMEYWGQGTSVTVSGGGSQIVLTQSPAIMSASPGEKVTLTCSASSSV
SSSHLYWYQQKPGSSPKLWIYSTSNLASGVPARFSGSGSGTSYSLTISSM
EAEDAASYFCHQWSSFPFTFGSGTKLEIK
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 chain4gqp Chain H Residue 1201 [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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PDB4gqp Affinity improvement of a therapeutic antibody to methamphetamine and amphetamine through structure-based antibody engineering.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y33 S35 Y47 Y50 F95 E101 Y1034 Y1036 H1089 W1091 F1096
Binding residue
(residue number reindexed from 1)		Y33 S35 Y47 Y50 F98 E106 Y156 Y158 H211 W213 F218
Annotation score1
Binding affinityMOAD: Kd=0.79nM
PDBbind-CN: -logKd/Ki=9.60,Kd=0.25nM
External links