Structure of PDB 1ehi Chain A Binding Site BS02

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 IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain1ehi Chain A Residue 781 [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)		F178 K180 G185 S186 S187 I190 E216 A218 V219 E224 W254 Y255 L305 E316
Binding residue
(residue number reindexed from 1)		F176 K178 G183 S184 S185 I188 E214 A216 V217 E222 W252 Y253 L303 E314
Annotation score5
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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