Structure of PDB 2ypo Chain A Binding Site BS02

Receptor Information
>2ypo Chain A (length=458) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNWTVDIPIDLPPLPTDLRTRLDAALAKPAAQQPTWPADQALAMRTVLES
VPPVTVPSEIVRLQEQLAQVAKGEAFLLQGGDCAETFMDNTEPHIRGNVR
ALLQMAVVLTYGASMPVVKVARIAGQYAKPRSADIDALGLRSYRGDMING
FAPDAAAREHDPSRLVRAYANASAAMNLVRALTSSGLASLHLVHDWNREF
VRTSPAGARYEALATEIDRGLRFMSACGVADRNLQTAEIYASHEALVLDY
ERAMLRLSDGDDGEPQLFDLSAHTVWIGERTRQIDGAHIAFAQVIANPVG
VKLGPNMTPELAVEYVERLDPHNKPGRLTLVSRMGNHKVRDLLPPIVEKV
QATGHQVIWQCDPMHGNTHESSTGFKTRHFDRIVDEVQGFFEVHRALGTH
PGGIHVEITGENVTECLGGAQDISETDLAGRYETACDPRLNTQQSLELAF
LVAEMLRD
Ligand information
Ligand IDPHE
InChIInChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
InChIKeyCOLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](Cc1ccccc1)C(O)=O
CACTVS 3.341N[C@@H](Cc1ccccc1)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(=O)O)N
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H](C(=O)O)N
ACDLabs 10.04O=C(O)C(N)Cc1ccccc1
FormulaC9 H11 N O2
NamePHENYLALANINE
ChEMBLCHEMBL301523
DrugBankDB00120
ZINCZINC000000105196
PDB chain2ypo Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2ypo Three Sites and You are Out: Ternary Synergistic Allostery Controls Aromatic Aminoacid Biosynthesis in Mycobacterium Tuberculosis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F91 M92 R171 A174 N175
Binding residue
(residue number reindexed from 1)		F87 M88 R167 A170 N171
Annotation score1
Binding affinityMOAD: Kd=21uM
PDBbind-CN: -logKd/Ki=4.68,Kd=21uM
Enzymatic activity
Enzyme Commision number 2.5.1.54: 3-deoxy-7-phosphoheptulonate synthase.
Gene Ontology
Molecular Function
GO:0003849 3-deoxy-7-phosphoheptulonate synthase activity
GO:0005515 protein binding
GO:0016740 transferase activity
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009073 aromatic amino acid family biosynthetic process
GO:0009423 chorismate biosynthetic process
GO:0051260 protein homooligomerization
Cellular Component
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2ypo, PDBe:2ypo, PDBj:2ypo
PDBsum2ypo
PubMed23274137
UniProtO53512|AROG_MYCTU Phospho-2-dehydro-3-deoxyheptonate aldolase AroG (Gene Name=aroG)

[Back to BioLiP]