Structure of PDB 3slh Chain D Binding Site BS01

Receptor Information
>3slh Chain D (length=440) Species: 227377 (Coxiella burnetii RSA 493) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAMDYQTIPSQGLSGEICVPGDKSISHRAVLLAAIAEGQTQVDGFLMGAD
NLAMVSALQQMGASIQVIEDENILVVEGVGMTGLQAPPEALDCGNSGTAI
RLLSGLLAGQPFNTVLTGDSSLQRRPMKRIIDPLTLMGAKIDSTGNVPPL
KIYGNPRLTGIHYQLPMASAQVKSCLLLAGLYARGKTCITEPAPSRDHTE
RLLKHFHYTLQKDKQSICVSGGGKLKANDISIPGDISSAAFFIVAATITP
GSAIRLCRVGVNPTRLGVINLLKMMGADIEVTHYTEKNEEPTADITVRHA
RLKGIDIPPDQVPLTIDEFPVLLIAAAVAQGKTVLRDAAELRVKETDRIA
AMVDGLQKLGIAAESLPDGVIIQGGTLEGGEVNSYDDHRIAMAFAVAGTL
AKGPVRIRNCDNVKTSFPNFVELANEVGMNVKGVRGRGGF
Ligand information
Ligand IDGPJ
InChIInChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/p+1
InChIKeyXDDAORKBJWWYJS-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C(=O)O)[NH2+]CP(=O)(O)O
CACTVS 3.341OC(=O)C[NH2+]C[P](O)(O)=O
ACDLabs 10.04O=C(O)C[NH2+]CP(=O)(O)O
FormulaC3 H9 N O5 P
NameGLYPHOSATE
ChEMBL
DrugBankDB04539
ZINC
PDB chain3slh Chain D Residue 441 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3slh 1.70 Angstrom resolution structure of 3-phosphoshikimate 1-carboxyvinyltransferase(AroA) from Coxiella burnetii in complex with shikimate-3-phosphate and glyphosate
Resolution1.7 Å
Binding residue
(original residue number in PDB)		K21 G95 T96 R123 Q169 D315 E343 R346 H386 R387
Binding residue
(residue number reindexed from 1)		K23 G97 T98 R125 Q171 D317 E345 R348 H388 R389
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K21 S22 D48 N93 R123 D315 E343 H386 R387 T413
Catalytic site (residue number reindexed from 1) K23 S24 D50 N95 R125 D317 E345 H388 R389 T415
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: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:3slh, PDBe:3slh, PDBj:3slh
PDBsum3slh
PubMed
UniProtQ83E11|AROA_COXBU 3-phosphoshikimate 1-carboxyvinyltransferase (Gene Name=aroA)

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