Structure of PDB 6nfn Chain L Binding Site BS01

Receptor Information
>6nfn Chain L (length=211) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVIQESALTTSPGGTVILTCRSSTGTITTSNYANWVQKKPNHVFTGLIGA
TSIRAPGVPVRFSGFLIGGKAALTITGAQTEDDAMYFCALWYNTHYVFGG
GTKVTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWK
ADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEG
STVEKTVAPTE
Ligand information
Ligand IDBCG
InChIInChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1
InChIKeyGVGYEFKIHJTNQZ-RFQIPJPRSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(O)=O
ACDLabs 10.04O=C(O)C3C1N(C)C(CC1)CC3OC(=O)c2ccccc2
OpenEye OEToolkits 1.5.0C[N@]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)O
OpenEye OEToolkits 1.5.0CN1C2CCC1C(C(C2)OC(=O)c3ccccc3)C(=O)O
CACTVS 3.341CN1[CH]2CC[CH]1[CH]([CH](C2)OC(=O)c3ccccc3)C(O)=O
FormulaC16 H19 N O4
Name3-(BENZOYLOXY)-8-METHYL-8-AZABICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID;
BENZOYLECGONINE
ChEMBLCHEMBL1231248
DrugBankDB01515
ZINCZINC000002572652
PDB chain6nfn Chain L Residue 301 [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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PDB6nfn Structural analysis of free and liganded forms of the Fab fragment of a high-affinity anti-cocaine antibody, h2E2.
Resolution2.63 Å
Binding residue
(original residue number in PDB)		Y34 A52 W93 Y98
Binding residue
(residue number reindexed from 1)		Y32 A50 W91 Y96
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.70,Kd=20nM
External links