Structure of PDB 6deq Chain A Binding Site BS04

Receptor Information
>6deq Chain A (length=601) Species: 237561 (Candida albicans SC5314) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKKEQLMDDSFIGLTGGEIFHEMMLRHKVDTVFGYAGGAILPVFDAIYNS
DKFKFVLPRHEQGAGHMAEGYARASGKPGVVLVTSGPGATNVITPMADAL
MDGVPLVVFSGQVPTTAIGTDAFQEADIVGISRSCTKWNVMVKNVAELPR
RINEAFEIATTGRPGPVLVDLPKDVTASILRESIPINTTLPSNAVSEFTS
EAIKRAANILNKAKKPIIYAGAGILNNEQGPKLLKELADKANIPVTTTLQ
GLGAFDQRDPKSLDMLGMHGSAAANTAIQNADCIIALGARFDDRVTGNIS
KFAPEAKLAASEGRGGILHFEISPKNINKVVEATEAIEGDVTANLQSFIP
LVDSIENRPEWFNKINEWKKKYPYSYQLETPGSLIKPQTLIKEISDQAQT
YNKEVIVTTGVGQHQMWAAQHFTWTQPRTMITSGGLGTMGYGLPAAIGAQ
VAKPDAIVIDIDGDASFNMTLTELSSAVQAGAPIKVCVLNNEEQGMVTQW
QSLFYEHRYSHTHQSNPDFMKLAESMNVKGIRITNQQELKSGVKEFLDAT
EPVLLEVIVEKKVPVLPMVPAGKALDDFILWDAEVEKQQNDLRKERTGGK
Y
Ligand information
Ligand IDTP9
InChIInChI=1S/C11H20N4O7P2S/c1-7(13-5-9-6-14-8(2)15-11(9)12)10(25)3-4-21-24(19,20)22-23(16,17)18/h6,13,25H,3-5H2,1-2H3,(H,19,20)(H2,12,14,15)(H2,16,17,18)/p-2/b10-7-
InChIKeyWTQDUFKDQLXDPH-YFHOEESVSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ncc(c(n1)N)CN/C(=C(/CCO[P@](=O)([O-])O[P@@](=O)(O)[O-])\S)/C
CACTVS 3.341CC(NCc1cnc(C)nc1N)=C(S)CCO[P]([O-])(=O)O[P](O)([O-])=O
CACTVS 3.341CC(/NCc1cnc(C)nc1N)=C(/S)CCO[P]([O-])(=O)O[P](O)([O-])=O
OpenEye OEToolkits 1.5.0Cc1ncc(c(n1)N)CNC(=C(CCOP(=O)([O-])OP(=O)(O)[O-])S)C
FormulaC11 H18 N4 O7 P2 S
Name(3Z)-4-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}-3-MERCAPTOPENT-3-EN-1-YL TRIHYDROGEN DIPHOSPHATE
ChEMBL
DrugBank
ZINC
PDB chain6deq Chain A Residue 705 [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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PDB6deq Commercial AHAS-inhibiting herbicides are promising drug leads for the treatment of human fungal pathogenic infections.
Resolution2.127 Å
Binding residue
(original residue number in PDB)		V493 G494 Q495 H496 M521 G545 D546 A547 S548 N573 E575 Q576 G577 M578 V579
Binding residue
(residue number reindexed from 1)		V411 G412 Q413 H414 M439 G463 D464 A465 S466 N491 E493 Q494 G495 M496 V497
Annotation score1
Enzymatic activity
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0003984 acetolactate synthase activity
GO:0016740 transferase activity
GO:0030976 thiamine pyrophosphate binding
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0000463 maturation of LSU-rRNA from tricistronic rRNA transcript (SSU-rRNA, 5.8S rRNA, LSU-rRNA)
GO:0006412 translation
GO:0008652 amino acid biosynthetic process
GO:0009082 branched-chain amino acid biosynthetic process
GO:0009097 isoleucine biosynthetic process
GO:0009099 L-valine biosynthetic process
GO:0030150 protein import into mitochondrial matrix
Cellular Component
GO:0005948 acetolactate synthase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6deq, PDBe:6deq, PDBj:6deq
PDBsum6deq
PubMed30249642
UniProtA0A1D8PJF9

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