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BioLiP

Structure of PDB 1qxo Chain D Binding Site BS01

Receptor Information

>1qxo Chain D (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 ID

FMN

InChI

InChI=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

InChIKey

FVTCRASFADXXNN-SCRDCRAPSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6	Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01	N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385	Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385	Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C

Formula

C17 H21 N4 O9 P

Name

FLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE

PDB chain

1qxo Chain D Residue 4004 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1qxo The structure of chorismate synthase reveals a novel flavin binding site fundamental to a unique chemical reaction
Resolution	2.0 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 score	1
Binding affinity	MOAD: 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

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External links

PDB	RCSB:1qxo, PDBe:1qxo, PDBj:1qxo
PDBsum	1qxo
PubMed	14656434
UniProt	P0A2Y6\|AROC_STRPN Chorismate synthase (Gene Name=aroC)

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