Structure of PDB 6xr5 Chain A Binding Site BS01

Receptor Information
>6xr5 Chain A (length=392) Species: 235443 (Cryptococcus neoformans var. grubii H99) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMVHEATASAPVNIACIKYWGKRDTRLILPTNSSLSVTLDQDHLRSTTTS
RADASFEAGDRLWLNGREEAIKEGGRLAVCIKELRAWRKEMETKDKNLPK
LSEWPLRIASYNNFAGLASSASGLAALVASLASLYSLPQSPSQLSLVARQ
GSGSACRSLFGGFVAWREGTDPAGSDSLAEEVAPREHWPEMHALICVVSD
AKKGTSTSGMQKTVETSTLLQERLRVVPKRMDAISQAIKARDFAEFAKLT
MADSNSFHAVCLDTAPPIFYLNDVSRAIIAVVEELNRAAGEIIAAYTFDA
GPNAVIYTLEKNMPFVLGAIKRFFPTSEEFESPFQTGVRDLPEGFNTGVV
REGGWEKGAVKGLIHTRVGDGPRVLEKEDSLLGENGVPKVLA
Ligand information
Ligand IDADE
InChIInChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
InChIKeyGFFGJBXGBJISGV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2[nH]cnc12
OpenEye OEToolkits 1.5.0c1[nH]c2c(n1)c(ncn2)N
ACDLabs 10.04n1c(c2ncnc2nc1)N
FormulaC5 H5 N5
NameADENINE
ChEMBLCHEMBL226345
DrugBankDB00173
ZINCZINC000000000882
PDB chain6xr5 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6xr5 Crystal Structure of Diphosphomevalonate decarboxylase (MVD1) from Cryptococcus neoformans var. grubii serotype A
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L63 S109 G125 L126
Binding residue
(residue number reindexed from 1)		L64 S110 G123 L124
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.1.33: diphosphomevalonate decarboxylase.
Gene Ontology
Molecular Function
GO:0004163 diphosphomevalonate decarboxylase activity
GO:0005524 ATP binding
GO:0016829 lyase activity
GO:0016831 carboxy-lyase activity
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0016126 sterol biosynthetic process
GO:0019287 isopentenyl diphosphate biosynthetic process, mevalonate pathway
Cellular Component
GO:0005829 cytosol

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Cellular Component
External links
PDB RCSB:6xr5, PDBe:6xr5, PDBj:6xr5
PDBsum6xr5
PubMed
UniProtJ9VRT5

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