Structure of PDB 4znd Chain A Binding Site BS01

Receptor Information
>4znd Chain A (length=436) Species: 227377 (Coxiella burnetii RSA 493) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMDYQTIPSQGLSGEICVPGDKSISHRAVLLAAIAEGQTQVDGFLMGADN
LAMVSALQQMGASIQVIEDENILVVEGVGMTGLQAPPEALDCGNSGTAIR
LLSGLLAGQPFNTVLTGDSSLQRRPMKRIIDPLTLMGAKIDSTGNVPPLK
IYGNPRLTGIHYQLPMASAQVKSCLLLAGLYARGKTCITEPAPSRDHTER
LLKHFHYTLQKDKQSICVSGGGKLKANDISIPGDISSAAFFIVAATITPG
SAIRLCRVGVNPTRLGVINLLKMMGADIEVTHYTEKNEEPTADITVRHAR
LKGIDIPPDQVPLTIDEFPVLLIAAAVAQGKTVLRDAAELRVKETDRIAA
MVDGLQKLGIAAESLPDGVIIQGGTLEGGEVNSYDDHRIAMAFAVAGTLA
KGPVRIRNCDNVKTSFPNFVELANEVGMNVKGVRGR
Ligand information
Ligand IDS3P
InChIInChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1
InChIKeyQYOJSKGCWNAKGW-PBXRRBTRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(C(C=C1C(=O)O)OP(=O)(O)O)O)O
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O
CACTVS 3.341O[C@@H]1CC(=C[C@@H](O[P](O)(O)=O)[C@H]1O)C(O)=O
CACTVS 3.341O[CH]1CC(=C[CH](O[P](O)(O)=O)[CH]1O)C(O)=O
ACDLabs 10.04O=C(O)C1=CC(OP(=O)(O)O)C(O)C(O)C1
FormulaC7 H11 O8 P
NameSHIKIMATE-3-PHOSPHATE
ChEMBLCHEMBL95193
DrugBankDB04328
ZINCZINC000003870237
PDB chain4znd Chain A Residue 501 [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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PDB4znd 2.55 Angstrom resolution structure of 3-phosphoshikimate 1-carboxyvinyltransferase (AroA) from Coxiella burnetii in complex with shikimate-3-phosphate, phosphate, and potassium
Resolution2.55 Å
Binding residue
(original residue number in PDB)		S22 R26 T96 S167 A168 Q169 R194 D315 K342
Binding residue
(residue number reindexed from 1)		S23 R27 T97 S168 A169 Q170 R195 D316 K343
Annotation score5
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) K22 S23 D49 N94 R124 D316 E344 H387 R388 T414
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:4znd, PDBe:4znd, PDBj:4znd
PDBsum4znd
PubMed
UniProtQ83E11|AROA_COXBU 3-phosphoshikimate 1-carboxyvinyltransferase (Gene Name=aroA)

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