Structure of PDB 3x44 Chain A Binding Site BS01

Receptor Information

>3x44 Chain A (length=321) Species: 1914 (Streptomyces lavendulae)

PLFNSILDTIGRTPIVRLQRMAPEHTSVYVKVESFNPGGSVADRLALSVV
LDAEAKGLLKPGDTIVECTSGNVGIALAMVAAARGYRFVAVMGDTYSVER
RKLIRAYGGKLVLFPGHLGSKGGNLIADELAEKYGWFRARQFDNPANPSY
HRETTASEILADFAGKRLDHFVTGFGTTGTLTGVGQMLRVARPEVRVVAL
EPSNAAMLARGEWSPHQIQGLAPNFVPGVLDRSVIDDLVTMDEVTARDTS
RRLAAEEGIFAGISAGATVATALSIAEHAPEGTVLLAMLPDTGERYLSTF
LFDGVDEGSDDAWLASLDTGS

Ligand information

• Ligand ID: PUS
• InChI: InChI=1S/C12H17N4O9P/c1-6-10(17)8(7(2-14-6)4-25-26(21,22)23)3-15-9(11(18)19)5-24-16-12(13)20/h2-3,9,17H,4-5H2,1H3,(H,18,19)(H3,13,16,20)(H2,21,22,23)/b15-3+/t9-/m0/s1
• InChIKey: LKTMSPZJJUSLRR-FUOCOAHQSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CONC(=O)N)C(=O)O)O
  ACDLabs 12.01: N(/C(CONC(N)=O)C(O)=O)=C\c1c(c(ncc1COP(O)(=O)O)C)O
  CACTVS 3.385: Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CONC(N)=O)C(O)=O)c1O
  OpenEye OEToolkits 1.7.6: Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](CONC(=O)N)C(=O)O)O
  CACTVS 3.385: Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CONC(N)=O)C(O)=O)c1O
• Formula: C12 H17 N4 O9 P
• Name: (E)-O-(carbamoylamino)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine
• ZINC: ZINC000263620707
• PDB chain: 3x44 Chain A Residue 400

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3x44 The structural and mutational analyses of O-ureido-L-serine synthase necessary for D-cycloserine biosynthesis.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): T70 S71 N73 V74 S121 Q142 F176 G177 T178 T179 T181 G221 L222 P224 S265 P291 D292
• Binding residue (residue number reindexed from 1): T69 S70 N72 V73 S120 Q141 F175 G176 T177 T178 T180 G220 L221 P223 S264 P290 D291
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): A43 S265
• Catalytic site (residue number reindexed from 1): A42 S264
• Enzyme Commision number: 2.5.1.47: cysteine synthase.
  2.6.99.3: O-ureido-L-serine synthase.

Gene Ontology

Molecular Function

• GO:0004124 cysteine synthase activity
• GO:0016740 transferase activity
• GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
• GO:0080146 L-cysteine desulfhydrase activity

Biological Process

• GO:0006535 cysteine biosynthetic process from serine
• GO:0017000 antibiotic biosynthetic process
• GO:0019344 cysteine biosynthetic process

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:3x44, PDBe:3x44, PDBj:3x44
• PDBsum: 3x44
• PubMed: 26207937
• UniProt: D2Z027|DCSD_STRLA O-ureido-L-serine synthase (Gene Name=dcsD)