Structure of PDB 4fu0 Chain A Binding Site BS01

Receptor Information
>4fu0 Chain A (length=343) Species: 1351 (Enterococcus faecalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QNKKIAVIFGGNSTEYEVSLQSASAVFENINTNKFDIIPIGITRSGEWYH
YTGEKEKILNNTWFEDSKNLCPVVVSQNRSVKGFLEIYRIIKVDLVFPVL
HGKNGEDGTLQGIFELAGIPVVGCDTLSSALCMDKDRAHKLVSLAGISVP
KSVTFKRFNEEAAMKEIEANLTYPLFIKPVRAGSSFGITKVIEKQELDAA
IELAFEHDTEVIVEETINGFEVGCAVLGIDELIVGRVDEIELSSGFFDYT
EKYTLKSSKIYMPARIDAEAEKRIQEAAVTIYKALGCSGFSRVDMFYTPS
GEIVFNEVNTIPGFTSHSRYPNMMKGIGLSFSQMLDKLIGLYV
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 chain4fu0 Chain A Residue 401 [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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PDB4fu0 Structural and functional characterization of VanG D-Ala:D-Ser ligase associated with vancomycin resistance in Enterococcus faecalis
Resolution2.35 Å
Binding residue
(original residue number in PDB)		K140 F181 K183 S190 E219 I222 E226 Y258 K261 F301 E312
Binding residue
(residue number reindexed from 1)		K135 F176 K178 S185 E214 I217 E221 Y253 K256 F296 E307
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) E16 V19 Q22 H106 S189 T255 Y258 R297 D299 E312 N314 G318 H322
Catalytic site (residue number reindexed from 1) E15 V18 Q21 H101 S184 T250 Y253 R292 D294 E307 N309 G313 H317
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:4fu0, PDBe:4fu0, PDBj:4fu0
PDBsum4fu0
PubMed22969085
UniProtQ6WRY5

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