Structure of PDB 6adu Chain D Binding Site BS01

Receptor Information
>6adu Chain D (length=198) Species: 230521 (Fischerella ambigua UTEX 1903) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVSIPINNAGFEDPFIEVVDDYTVDTPPGWTTYNPNNLVPEKRTTWTSNN
GVGYVGPGTQFYNQLAPEGRNIGYIYLAQKPGSGVAGFEQILDATLEPDT
NYTLKVDVGNLAGTFKGLSFAGFPGYRVELLAGDTVLAADHNNLFIKEGE
FKTSTVTYTSTAKDLHLGQKLGIRLVNLLQDKFSGLDFDNVRLTAEPT
Ligand information
Ligand ID9UL
InChIInChI=1S/C13H14N2/c1-15-8-4-7-13(15)11-9-14-12-6-3-2-5-10(11)12/h2-3,5-6,9H,4,7-8H2,1H3/b13-11+
InChIKeyHNNADWWHLOZSTI-ACCUITESSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1CCCC1=C2C=Nc3c2cccc3
CACTVS 3.385CN\1CCCC\1=C\2C=Nc3ccccc\23
OpenEye OEToolkits 2.0.6CN\1CCC/C1=C\2/C=Nc3c2cccc3
CACTVS 3.385CN1CCCC1=C2C=Nc3ccccc23
FormulaC13 H14 N2
Name(3~{Z})-3-(1-methylpyrrolidin-2-ylidene)indole
ChEMBL
DrugBank
ZINCZINC000101922312
PDB chain6adu Chain D 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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PDB6adu The Crystal Structure of a Class of Cyclases that Catalyze the Cope Rearrangement.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		Y49 G80 V82 F88 Y101 D214
Binding residue
(residue number reindexed from 1)		Y22 G53 V55 F61 Y74 D187
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links