Structure of PDB 6del Chain A Binding Site BS04

Receptor Information

>6del Chain A (length=597) Species: 237561 (Candida albicans SC5314)

KEQLMDDSFIGLTGGEIFHEMMLRHKVDTVFGYAGGAILPVFDAIYNSDK
FKFVLPRHEQGAGHMAEGYARASGKPGVVLVTSGPGATNVITPMADALMD
GVPLVVFSGQVPTTAIGTDAFQEADIVGISRSCTKWNVMVKNVAELPRRI
NEAFEIATTGRPGPVLVDLPKDVTASILRESIPINTTLPSVSEFTSEAIK
RAANILNKAKKPIIYAGAGILNNEQGPKLLKELADKANIPVTTTLQGLGA
FDQRDPKSLDMLGMHGSAAANTAIQNADCIIALGARFDDRVTGNISKFAP
EAKLAASEGRGGILHFEISPKNINKVVEATEAIEGDVTANLQSFIPLVDS
IENRPEWFNKINEWKKKYPYSYQLETPGSLIKPQTLIKEISDQAQTYNKE
VIVTTGVGQHQMWAAQHFTWTQPRTMITSGGLGTMGYGLPAAIGAQVAKP
DAIVIDIDGDASFNMTLTELSSAVQAGAPIKVCVLNNEEQGMVTQWQSLF
YEHRYSHTHQSNPDFMKLAESMNVKGIRITNQQELKSGVKEFLDATEPVL
LEVIVEKKVPVLPMVPAGKALDDFILWDAEVEKQQNDLRKERTGGKY

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: 6del Chain A Residue 705

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6del Commercial AHAS-inhibiting herbicides are promising drug leads for the treatment of human fungal pathogenic infections.
• Resolution: 2.119 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 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): Y33 G35 G36 A37 I38 E59 T82 F121 Q122 E123 K171 K228 M264 V291 V407 L432 G433 M435 D460 N487 E489 Q490 M492 V493 W496 L518 N523 V524
• 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:6del, PDBe:6del, PDBj:6del
• PDBsum: 6del
• PubMed: 30249642
• UniProt: A0A1D8PJF9