Structure of PDB 6del Chain A Binding Site BS05

Receptor Information
>6del Chain A (length=597) Species: 237561 (Candida albicans SC5314) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEQLMDDSFIGLTGGEIFHEMMLRHKVDTVFGYAGGAILPVFDAIYNSDK
FKFVLPRHEQGAGHMAEGYARASGKPGVVLVTSGPGATNVITPMADALMD
GVPLVVFSGQVPTTAIGTDAFQEADIVGISRSCTKWNVMVKNVAELPRRI
NEAFEIATTGRPGPVLVDLPKDVTASILRESIPINTTLPSVSEFTSEAIK
RAANILNKAKKPIIYAGAGILNNEQGPKLLKELADKANIPVTTTLQGLGA
FDQRDPKSLDMLGMHGSAAANTAIQNADCIIALGARFDDRVTGNISKFAP
EAKLAASEGRGGILHFEISPKNINKVVEATEAIEGDVTANLQSFIPLVDS
IENRPEWFNKINEWKKKYPYSYQLETPGSLIKPQTLIKEISDQAQTYNKE
VIVTTGVGQHQMWAAQHFTWTQPRTMITSGGLGTMGYGLPAAIGAQVAKP
DAIVIDIDGDASFNMTLTELSSAVQAGAPIKVCVLNNEEQGMVTQWQSLF
YEHRYSHTHQSNPDFMKLAESMNVKGIRITNQQELKSGVKEFLDATEPVL
LEVIVEKKVPVLPMVPAGKALDDFILWDAEVEKQQNDLRKERTGGKY
Ligand information
Ligand IDG8G
InChIInChI=1S/C12H20N4O8P2S/c1-8(11(27)3-4-23-26(21,22)24-25(18,19)20)16(7-17)6-10-5-14-9(2)15-12(10)13/h5,7,27H,3-4,6H2,1-2H3,(H,21,22)(H2,13,14,15)(H2,18,19,20)/b11-8-
InChIKeyODQNREFTECDKDB-FLIBITNWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ncc(c(n1)N)CN(C=O)/C(=C(/CCOP(=O)(O)OP(=O)(O)O)\S)/C
OpenEye OEToolkits 2.0.6Cc1ncc(c(n1)N)CN(C=O)C(=C(CCOP(=O)(O)OP(=O)(O)O)S)C
CACTVS 3.385Cc1ncc(CN(C=O)C(C)=C(S)CCO[P](O)(=O)O[P](O)(O)=O)c(N)n1
CACTVS 3.385Cc1ncc(CN(C=O)C(/C)=C(\S)CCO[P](O)(=O)O[P](O)(O)=O)c(N)n1
ACDLabs 12.01S/C(CCOP(OP(O)(O)=O)(=O)O)=C(\N(C=O)Cc1c(N)nc(C)nc1)C
FormulaC12 H20 N4 O8 P2 S
Name(3Z)-4-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-3-sulfanylpent-3-en-1-yl trihydrogen diphosphate
ChEMBL
DrugBank
ZINC
PDB chain6del Chain A Residue 706 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6del Commercial AHAS-inhibiting herbicides are promising drug leads for the treatment of human fungal pathogenic infections.
Resolution2.119 Å
Binding residue
(original residue number in PDB)		V493 G494 Q495 H496 G519 M521 G545 D546 A547 S548 M551 N573 E575 Q576 G577 M578 V579
Binding residue
(residue number reindexed from 1)		V407 G408 Q409 H410 G433 M435 G459 D460 A461 S462 M465 N487 E489 Q490 G491 M492 V493
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:6del, PDBe:6del, PDBj:6del
PDBsum6del
PubMed30249642
UniProtA0A1D8PJF9

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