Structure of PDB 1rf4 Chain B Binding Site BS01

Receptor Information
>1rf4 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 IDSPQ
InChIInChI=1S/C10H15FO14P2/c11-3-10(9(15)16,25-27(20,21)22)23-5-1-4(8(13)14)2-6(7(5)12)24-26(17,18)19/h2,5-7,12H,1,3H2,(H,13,14)(H,15,16)(H2,17,18,19)(H2,20,21,22)/t5-,6-,7+,10+/m1/s1
InChIKeyHTMVUWTXBMZROV-JQCUSGDOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O[C@](CF)(C(=O)O)OP(=O)(O)O
ACDLabs 10.04O=C(O)C(OP(=O)(O)O)(OC1CC(=CC(OP(=O)(O)O)C1O)C(=O)O)CF
CACTVS 3.341O[C@H]1[C@@H](CC(=C[C@H]1O[P](O)(O)=O)C(O)=O)O[C@@](CF)(O[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C1C(C(C(C=C1C(=O)O)OP(=O)(O)O)O)OC(CF)(C(=O)O)OP(=O)(O)O
CACTVS 3.341O[CH]1[CH](CC(=C[CH]1O[P](O)(O)=O)C(O)=O)O[C](CF)(O[P](O)(O)=O)C(O)=O
FormulaC10 H15 F O14 P2
Name(3R,4S,5R)-5-{[(1R)-1-CARBOXY-2-FLUORO-1-(PHOSPHONOOXY)ETHYL]OXY}-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-CARBOXYLIC ACID
ChEMBL
DrugBank
ZINCZINC000033821523
PDB chain1rf4 Chain B Residue 1551 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rf4 Structural studies of Streptococcus pneumoniae EPSP synthase in unliganded state, tetrahedral intermediate-bound state and S3P-GLP-bound state.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		K20 S21 R25 G92 T93 R120 S166 Q168 R193 D312 K339 E340 R343 H384 R385
Binding residue
(residue number reindexed from 1)		K20 S21 R25 G92 T93 R120 S166 Q168 R193 D312 K339 E340 R343 H384 R385
Annotation score2
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:1rf4, PDBe:1rf4, PDBj:1rf4
PDBsum1rf4
PubMed14763973
UniProtQ9S400|AROA_STRPN 3-phosphoshikimate 1-carboxyvinyltransferase (Gene Name=aroA)

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