Structure of PDB 6a99 Chain C Binding Site BS01

Receptor Information
>6a99 Chain C (length=200) Species: 70812 (Mastigocladus laminosus UTEX LB 1931) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAVSIPIKNAGFEEPSLTVEDYYTIDTPPGWITYDPNGLVPAKRTRITSN
NGVGYTGPNSAYYNHKAPEGRNVAYVYLAQEIGSGIAGLEQTLDAVLKPN
TKYTLTVDIGNSGGSFQGFPLDGFPGYRVELLAGDTVLAADQNNLYIKEK
DFKTTTVTFIATPESPYLGQHLGIRLINPLQGKFSGVDFDNVRLTAEPAE
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 chain6a99 Chain C 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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PDB6a99 The Crystal Structure of a Class of Cyclases that Catalyze the Cope Rearrangement
Resolution2.29 Å
Binding residue
(original residue number in PDB)		Y50 G81 Y102 S139 D215
Binding residue
(residue number reindexed from 1)		Y23 G54 Y75 S112 D188
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:6a99, PDBe:6a99, PDBj:6a99
PDBsum6a99
PubMed30222239
UniProtA0A1P8VSL7

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