Structure of PDB 6nkj Chain B Binding Site BS01

Receptor Information
>6nkj Chain B (length=421) Species: 170187 (Streptococcus pneumoniae TIGR4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDKIVVQGGDNRLVGSVTIEGAKNAVLPLLAATILASEGKTVLQNVPILS
DVFIMNQVVGGLNAKVDFDEEAHLVKVDATGDITEEAPYKYVSKMRASIV
VLGPILARVGHAKVSMPGGCTIGSRPIDLHLKGLEAMGVKISQTAGYIEA
KAERLHGAHIYMDFPSVGATQNLMMAATLADGVTVIENAAREPEIVDLAI
LLNEMGAKVKGAGTETITITGVEKLHGTTHNVVQDRIEAGTFMVAAAMTG
GDVLIRDAVWEHNRPLIAKLLEMGVEVIEEDEGIRVRSQLENLKAVHVKT
LPHPGFPTDMQAQFTALMTVAKGESTMVETVFENRFQHLEEMRRMGLHSE
IIRDTARIVGGQPLQGAEVLSTDLRASAALILTGLVAQGETVVGKLVHLD
RGYYGFHEKLAQLGAKIQRIE
Ligand information
Ligand ID0V5
InChIInChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m1/s1
InChIKeyCSZRNWHGZPKNKY-UWTATZPHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H](C(=O)O)OP(=O)(O)O
CACTVS 3.370C[CH](O[P](O)(O)=O)C(O)=O
CACTVS 3.370C[C@@H](O[P](O)(O)=O)C(O)=O
ACDLabs 12.01O=P(OC(C(=O)O)C)(O)O
OpenEye OEToolkits 1.7.6CC(C(=O)O)OP(=O)(O)O
FormulaC3 H7 O6 P
Name(2R)-2-(phosphonooxy)propanoic acid
ChEMBLCHEMBL1941138
DrugBankDB01733
ZINCZINC000006491507
PDB chain6nkj Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6nkj 1.3 Angstrom Resolution Crystal Structure of UDP-N-acetylglucosamine 1-carboxyvinyltransferase from Streptococcus pneumoniae in Complex with (2R)-2-(phosphonooxy)propanoic acid.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		R96 C120 T121 R401
Binding residue
(residue number reindexed from 1)		R96 C120 T121 R401
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K23 N24 C120 R125 D309 R401
Catalytic site (residue number reindexed from 1) K23 N24 C120 R125 D309 R401
Enzyme Commision number 2.5.1.7: UDP-N-acetylglucosamine 1-carboxyvinyltransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008760 UDP-N-acetylglucosamine 1-carboxyvinyltransferase activity
GO:0016740 transferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
Biological Process
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0019277 UDP-N-acetylgalactosamine biosynthetic process
GO:0051301 cell division
GO:0071555 cell wall organization
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6nkj, PDBe:6nkj, PDBj:6nkj
PDBsum6nkj
PubMed
UniProtQ97NQ4|MURA1_STRPN UDP-N-acetylglucosamine 1-carboxyvinyltransferase 1 (Gene Name=murA1)

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