Structure of PDB 6os5 Chain A Binding Site BS01

Receptor Information
>6os5 Chain A (length=353) Species: 391037 (Salinispora arenicola CNS-205) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTVRDACARTLENTARTLHLGASGTEFVAAFRAMTDHWGAARPHDLPLSD
VSPDGSPVEYAVDLGGLAPALQFAMEPLTAGVPARDPLAARAIMPLLAGR
YGADATRWSALADRLLPDDAHGPHVSMYGAEVRAGAPIRFKAWFYLNVTG
PDGAFNLLYSALERMGTTHLWPVVQAHVHRAGEDVPFLLSLDLSDDPAAR
VKVYFRHFAADVEEVAAVLKAYPGFEPGEVRAFCKVMMGGRRRFSDQPAV
TCVSLLDAQTFDRTAATLYVPLWTYAEHDGEVRQRVHRTLAAWPEALYRY
DSVLAGIAHRGLDAGTGIHNYISWQPGRTRPRMKVYLSPEMHDVTPPPLG
VSQ
Ligand information
Ligand IDTRP
InChIInChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
InChIKeyQIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)Cc2c1ccccc1nc2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
CACTVS 3.341N[CH](Cc1c[nH]c2ccccc12)C(O)=O
CACTVS 3.341N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
FormulaC11 H12 N2 O2
NameTRYPTOPHAN
ChEMBLCHEMBL54976
DrugBankDB00150
ZINCZINC000000083315
PDB chain6os5 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6os5 Structural Basis of Tryptophan Reverse N-Prenylation Catalyzed by CymD.
Resolution1.66 Å
Binding residue
(original residue number in PDB)		D55 V56 E64 Y326
Binding residue
(residue number reindexed from 1)		D50 V51 E59 Y321
Annotation score4
Binding affinityMOAD: Kd=4.4uM
PDBbind-CN: -logKd/Ki=5.36,Kd=4.4uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
GO:0046872 metal ion binding
Biological Process
GO:0009820 alkaloid metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:6os5, PDBe:6os5, PDBj:6os5
PDBsum6os5
PubMed31251043
UniProtA8M6W6

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