Structure of PDB 1rf6 Chain B Binding Site BS02

Receptor Information
>1rf6 Chain B (length=427) Species: 1313 (Streptococcus pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLKTNIRHLHGIIRVPGDKSISHRSIIFGSLAEGETKVYDILRGEDVLS
TMQVFRDLGVEIEDKDGVITVQGVGMAGLKAPQNALNMGNSGTSIRLISG
VLAGADFEVEMFGDDSLSKRPMDRVTLPLKKMGVSISGQTERDLPPLRLK
GTKNLRPIHYELPIASAQVKSALMFAALQAKGESVIIEKEYTRNHTEDML
QQFGGHLSVDGKKITVQGPQKLTGQKVVVPGDISSAAFWLVAGLIAPNSR
LVLQNVGINETRTGIIDVIRAMGGKLEITEIDPVAKSATLIVESSDLKGT
EICGALIPRLIDELPIIALLATQAQGVTVIKDAEELKVKETDRIQVVADA
LNSMGADITPTADGMIIKGKSALHGARVNTFGDHRIGMMTAIAALLVADG
EVELDRAEAINTSYPSFFDDLESLIHG
Ligand information
Ligand IDS3P
InChIInChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1
InChIKeyQYOJSKGCWNAKGW-PBXRRBTRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(C(C=C1C(=O)O)OP(=O)(O)O)O)O
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O
CACTVS 3.341O[C@@H]1CC(=C[C@@H](O[P](O)(O)=O)[C@H]1O)C(O)=O
CACTVS 3.341O[CH]1CC(=C[CH](O[P](O)(O)=O)[CH]1O)C(O)=O
ACDLabs 10.04O=C(O)C1=CC(OP(=O)(O)O)C(O)C(O)C1
FormulaC7 H11 O8 P
NameSHIKIMATE-3-PHOSPHATE
ChEMBLCHEMBL95193
DrugBankDB04328
ZINCZINC000003870237
PDB chain1rf6 Chain B Residue 1529 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rf6 Structural studies of Streptococcus pneumoniae EPSP synthase in unliganded state, tetrahedral intermediate-bound state and S3P-GLP-bound state.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S21 R25 S166 Q168 R193 D312 K339
Binding residue
(residue number reindexed from 1)		S21 R25 S166 Q168 R193 D312 K339
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K20 S21 D47 N90 D115 R120 D312 E340 H384 R385 T412
Catalytic site (residue number reindexed from 1) K20 S21 D47 N90 D115 R120 D312 E340 H384 R385 T412
Enzyme Commision number 2.5.1.19: 3-phosphoshikimate 1-carboxyvinyltransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0003866 3-phosphoshikimate 1-carboxyvinyltransferase activity
GO:0005515 protein binding
GO:0016740 transferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009073 aromatic amino acid family biosynthetic process
GO:0009423 chorismate biosynthetic process
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:1rf6, PDBe:1rf6, PDBj:1rf6
PDBsum1rf6
PubMed14763973
UniProtQ9S400|AROA_STRPN 3-phosphoshikimate 1-carboxyvinyltransferase (Gene Name=aroA)

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