Structure of PDB 1ehi Chain A Binding Site BS03

Receptor Information
>1ehi Chain A (length=360) Species: 1245 (Leuconostoc mesenteroides) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKRVALIFGGNSSEHDVSKRSAQNFYNAIEATGKYEIIVFAIAQNGFFLD
TESSKKILALEDEQPIVDAFMKTVDASDPLARIHALKSAGDFDIFFPVVH
GNLGEDGTLQGLFKLLDKPYVGAPLRGHAVSFDKALTKELLTVNGIRNTK
YIVVDPESANNWSWDKIVAELGNIVFVKAANQGSSVGISRVTNAEEYTEA
LSDSFQYDYKVLIEEAVNGARELEVGVIGNDQPLVSEIGAHTVPNQGSGD
GWYDYNNKFVDNSAVHFQIPAQLSPEVTKEVKQMALDAYKVLNLRGEARM
DFLLDENNVPYLGEPNTLPGFTNMSLFKRLWDYSDINNAKLVDMLIDYGF
EDFAQNKKLS
Ligand information
Ligand IDPHY
InChIInChI=1S/C6H15NO7P2/c1-4(6(8)9)3-15(10,5(2)7)14-16(11,12)13/h4-5H,3,7H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5-,15+/m0/s1
InChIKeyBAIYWTZQRMCJBV-DKDXWZAISA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@@H](N)[P@@](=O)(C[C@H](C)C(O)=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(CP(=O)(C(C)N)OP(=O)(O)O)C(=O)O
OpenEye OEToolkits 1.5.0C[C@@H](C[P@](=O)([C@@H](C)N)OP(=O)(O)O)C(=O)O
ACDLabs 10.04O=P(OP(=O)(O)O)(C(N)C)CC(C(=O)O)C
CACTVS 3.341C[CH](N)[P](=O)(C[CH](C)C(O)=O)O[P](O)(O)=O
FormulaC6 H15 N O7 P2
Name1(S)-AMINOETHYL-(2-CARBOXYPROPYL)PHOSPHORYL-PHOSPHINIC ACID
ChEMBL
DrugBank
ZINCZINC000001532435
PDB chain1ehi Chain A Residue 782 [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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PDB1ehi Enzymes of vancomycin resistance: the structure of D-alanine-D-lactate ligase of naturally resistant Leuconostoc mesenteroides.
Resolution2.38 Å
Binding residue
(original residue number in PDB)		E16 K260 R301 N318 G322 M326 S327
Binding residue
(residue number reindexed from 1)		E14 K258 R299 N316 G320 M324 S325
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S186 N258 F261 N264 R301 D303 E316 N318 G322
Catalytic site (residue number reindexed from 1) S184 N256 F259 N262 R299 D301 E314 N316 G320
Enzyme Commision number 6.3.2.4: D-alanine--D-alanine ligase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005524 ATP binding
GO:0008716 D-alanine-D-alanine ligase activity
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0071555 cell wall organization
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ehi, PDBe:1ehi, PDBj:1ehi
PDBsum1ehi
PubMed10801495
UniProtQ03ZI1|DDL_LEUMM D-alanine--D-alanine ligase (Gene Name=ddl)

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