Structure of PDB 6deo Chain A Binding Site BS03

Receptor Information

>6deo Chain A (length=593) Species: 237561 (Candida albicans SC5314)

QLMDDSFIGLTGGEIFHEMMLRHKVDTVFGYAGGAILPVFDAIYNSDKFK
FVLPRHEQGAGHMAEGYARASGKPGVVLVTSGPGATNVITPMADALMDGV
PLVVFSGQVPTTAIGTDAFQEADIVGISRSCTKWNVMVKNVAELPRRINE
AFEIATTGRPGPVLVDLPKDVTASILRESIPINTTLPSEFTSEAIKRAAN
ILNKAKKPIIYAGAGILNNEQGPKLLKELADKANIPVTTTLQGLGAFDQR
DPKSLDMLGMHGSAAANTAIQNADCIIALGARFDDRVTGNISKFAPEAKL
AASEGRGGILHFEISPKNINKVVEATEAIEGDVTANLQSFIPLVDSIENR
PEWFNKINEWKKKYPYSYQLETPGSLIKPQTLIKEISDQAQTYNKEVIVT
TGVGQHQMWAAQHFTWTQPRTMITSGGLGTMGYGLPAAIGAQVAKPDAIV
IDIDGDASFNMTLTELSSAVQAGAPIKVCVLNNEEQGMVTQWQSLFYEHR
YSHTHQSNPDFMKLAESMNVKGIRITNQQELKSGVKEFLDATEPVLLEVI
VEKKVPVLPMVPAGKALDDFILWDAEVEKQQNDLRKERTGGKY

Ligand information

• Ligand ID: TP9
• InChI: InChI=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-
• InChIKey: WTQDUFKDQLXDPH-YFHOEESVSA-L
• SMILES:
  OpenEye OEToolkits 1.5.0: Cc1ncc(c(n1)N)CN/C(=C(/CCO[P@](=O)([O-])O[P@@](=O)(O)[O-])\S)/C
  CACTVS 3.341: CC(NCc1cnc(C)nc1N)=C(S)CCO[P]([O-])(=O)O[P](O)([O-])=O
  CACTVS 3.341: CC(/NCc1cnc(C)nc1N)=C(/S)CCO[P]([O-])(=O)O[P](O)([O-])=O
  OpenEye OEToolkits 1.5.0: Cc1ncc(c(n1)N)CNC(=C(CCOP(=O)([O-])OP(=O)(O)[O-])S)C
• Formula: C11 H18 N4 O7 P2 S
• Name: (3Z)-4-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}-3-MERCAPTOPENT-3-EN-1-YL TRIHYDROGEN DIPHOSPHATE
• PDB chain: 6deo Chain A Residue 704

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6deo Commercial AHAS-inhibiting herbicides are promising drug leads for the treatment of human fungal pathogenic infections.
• Resolution: 1.971 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): V403 G404 Q405 H406 G429 M431 G455 D456 A457 S458 M461 N483 E485 Q486 G487 M488 V489
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y109 G111 G112 A113 I114 E135 T158 F197 Q198 E199 K247 K314 M350 V377 V493 L518 G519 M521 D546 N573 E575 Q576 M578 V579 W582 L604 N609 V610
• Catalytic site (residue number reindexed from 1): Y31 G33 G34 A35 I36 E57 T80 F119 Q120 E121 K169 K224 M260 V287 V403 L428 G429 M431 D456 N483 E485 Q486 M488 V489 W492 L514 N519 V520
• Enzyme Commision number: 2.2.1.6: acetolactate synthase.

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

External links

• PDB: RCSB:6deo, PDBe:6deo, PDBj:6deo
• PDBsum: 6deo
• PubMed: 30249642
• UniProt: A0A1D8PJF9