Structure of PDB 1iov Chain A Binding Site BS05

Receptor Information
>1iov Chain A (length=306) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTDKIAVLLGGTSAEREVSLNSGAAVLAGLREGGIDAYPVDPKEVDVTQL
KSMGFQKVFIALHGRGGEDGTLQGMLELMGLPYTGSGVMASALSMDKLRS
KLLWQGAGLPVAPWVALTRAEFEKGLSDKQLAEISALGLPVIVKPSREGS
SVGMSKVVAENALQDALRLAFQHDEEVLIEKWLSGPEFTVAILGEEILPS
IRIQPSGTFYDYEAKYLSDETQYFCPAGLEASQEANLQALVLKAWTTLGC
KGWGRIDVMLDSDGQFYLLEANTSPGMTSHSLVPMAARQAGMSFSQLVVR
ILELAD
Ligand information
Ligand IDPOB
InChIInChI=1S/C6H15NO8P2/c1-3-5(6(8)9)14-16(10,4(2)7)15-17(11,12)13/h4-5H,3,7H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5+,16+/m0/s1
InChIKeyLSPLWPXJPPQFJE-RJPXELBVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC[C@@H](O[P@@](=O)(O[P](O)(O)=O)[C@@H](C)N)C(O)=O
ACDLabs 10.04O=P(O)(OP(=O)(OC(C(=O)O)CC)C(N)C)O
OpenEye OEToolkits 1.5.0CC[C@H](C(=O)O)O[P@](=O)([C@@H](C)N)OP(=O)(O)O
CACTVS 3.341CC[CH](O[P](=O)(O[P](O)(O)=O)[CH](C)N)C(O)=O
OpenEye OEToolkits 1.5.0CCC(C(=O)O)OP(=O)(C(C)N)OP(=O)(O)O
FormulaC6 H15 N O8 P2
Name2-[(1-AMINO-ETHYL)-PHOSPHATE-PHOSPHINOYLOXY]-BUTYRIC ACID
ChEMBL
DrugBank
ZINCZINC000003581150
PDB chain1iov Chain A Residue 321 [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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PDB1iov D-alanine:D-alanine ligase: phosphonate and phosphinate intermediates with wild type and the Y216F mutant.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		E15 G149 S150 K215 Y216 R255 E270 N272 P275 G276 S281 L282
Binding residue
(residue number reindexed from 1)		E15 G149 S150 K215 Y216 R255 E270 N272 P275 G276 S281 L282
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E15 V18 N21 H63 S150 E213 Y216 R255 D257 E270 N272 G276 H280
Catalytic site (residue number reindexed from 1) E15 V18 N21 H63 S150 E213 Y216 R255 D257 E270 N272 G276 H280
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:0042803 protein homodimerization 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:1iov, PDBe:1iov, PDBj:1iov
PDBsum1iov
PubMed9054558
UniProtP07862|DDLB_ECOLI D-alanine--D-alanine ligase B (Gene Name=ddlB)

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