Structure of PDB 1xal Chain A Binding Site BS03

Receptor Information
>1xal Chain A (length=336) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLQTTYPSNNYPIYVEHGAIKYIGTYLNQFDQSFLLIDEYVNQYFANKF
DDINVHKVIIPAGEKTKTFEQYQETLEYILSHHVTRNTAIIAVGGGATGD
FAGFVAATLLRGVHFIQVPTTILAHDSSVGGKVGINSKQGKNLIGAFYRP
TAVIYDLDFLKTLPFKQILSGYAEVYKHALLNGESATQDIEQHFKDREIL
QSLNGMDKYIAKGIETKLDIVVADEKEQGVRKFLNLGHTFGHAVEYYHKI
PHGHAVMVGIIYQFIVANALFDSKHDISHYIQYLIQLGYPLDMMLSDKKN
DKQGVQMVLMRQFGDIVVQHVDQLTLQHACEQLKTY
Ligand information
Ligand IDCRB
InChIInChI=1S/C8H15O8P/c9-5-2-8(13,7(11)12)1-4(6(5)10)3-17(14,15)16/h4-6,9-10,13H,1-3H2,(H,11,12)(H2,14,15,16)/t4-,5-,6-,8+/m1/s1
InChIKeyBKLICLLAHMTUPK-UNGCPHIMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(C(CC1(C(=O)O)O)O)O)CP(=O)(O)O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)O)O)CP(=O)(O)O
ACDLabs 10.04O=C(O)C1(O)CC(O)C(O)C(CP(=O)(O)O)C1
CACTVS 3.341O[CH]1C[C](O)(C[CH](C[P](O)(O)=O)[CH]1O)C(O)=O
CACTVS 3.341O[C@@H]1C[C@@](O)(C[C@H](C[P](O)(O)=O)[C@H]1O)C(O)=O
FormulaC8 H15 O8 P
Name[1R-(1ALPHA,3BETA,4ALPHA,5BETA)]-5-(PHOSPHONOMETHYL)-1,3,4-TRIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID;
CARBAPHOSPHONATE
ChEMBL
DrugBankDB02592
ZINC
PDB chain1xal Chain A Residue 500 [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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PDB1xal Comparison of ligand induced conformational changes and domain closure mechanisms, between prokaryotic and eukaryotic dehydroquinate synthases.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		D130 K136 E178 K181 K221 R235 L238 N239 H242 H246 K314
Binding residue
(residue number reindexed from 1)		D126 K132 E174 K177 K217 R231 L234 N235 H238 H242 K298
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) R115 K136 E178 K221 E231 R235 N239 H242 H246 H256
Catalytic site (residue number reindexed from 1) R111 K132 E174 K217 E227 R231 N235 H238 H242 H252
Enzyme Commision number 4.2.3.4: 3-dehydroquinate synthase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003856 3-dehydroquinate synthase activity
GO:0016829 lyase activity
GO:0016838 carbon-oxygen lyase activity, acting on phosphates
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
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:1xal, PDBe:1xal, PDBj:1xal
PDBsum1xal
PubMed15465043
UniProtQ6GGU4|AROB_STAAR 3-dehydroquinate synthase (Gene Name=aroB)

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