Structure of PDB 1qxo Chain B Binding Site BS01

Receptor Information
>1qxo Chain B (length=388) Species: 1313 (Streptococcus pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRYLTAGESHGPRLTAIIEGIPAGLPLTAEDINEDLRRRQGGYGRGGRMK
IENDQVVFTSGVRHGKTTGAPITMDVINKDHQKWLDIMSAEDIEDRLKSK
RKITHPRPGHADLVGGIKYRFDDLRNSLERSSARETTMRVAVGAVAKRLL
AELDMEIANHVVVFGGKEIDVPENLTVAEIKQRAAQSEVSIVNQEREQEI
KDYIDQIKRDGDTIGGVVETVVGGVPVGLGSYVQWDRKLDARLAQAVVSI
NAFKGVEFGLGFEAGYRKGSQVMDEILWSKEDGYTRRTNNLGGFEGGMTN
GQPIVVRGVMKPIPTLYKPLMSVDIETHEPYKATVERSDPTALPAAGMVM
EAVVATVLAQEILEKFSSDNLEELKEAVAKHRDYTKNY
Ligand information
Ligand IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain1qxo Chain B Residue 4002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1qxo The structure of chorismate synthase reveals a novel flavin binding site fundamental to a unique chemical reaction
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H110 A133 N251 A252 M310 K311 I313 P314 T315 S338
Binding residue
(residue number reindexed from 1)		H110 A133 N251 A252 M310 K311 I313 P314 T315 S338
Annotation score1
Binding affinityMOAD: Kd=20nM
BindingDB: Kd=>20000nM
Enzymatic activity
Enzyme Commision number 4.2.3.5: chorismate synthase.
Gene Ontology
Molecular Function
GO:0004107 chorismate synthase activity
GO:0010181 FMN binding
GO:0016829 lyase activity
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009073 aromatic amino acid family biosynthetic process
GO:0009423 chorismate biosynthetic process
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1qxo, PDBe:1qxo, PDBj:1qxo
PDBsum1qxo
PubMed14656434
UniProtP0A2Y6|AROC_STRPN Chorismate synthase (Gene Name=aroC)

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