Structure of PDB 4ng4 Chain B Binding Site BS02

Receptor Information
>4ng4 Chain B (length=389) Species: 227377 (Coxiella burnetii RSA 493) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PFLSMSNLNLHNKRVMIREDLNVPMKNGKITNDERIVRALPTIQKAIEQK
ARVMILSHLGRPEEGKFEKEFSLAPVARLLSKKLNKVPLINDWLKGVAVE
PGQAILCENVRFNKGENENNTELAKRMAELCDIFVMDAFATAHRAQASTA
GVAAYAKLACAGPLLISEVEALSRALENPQKPLVAVVGGSKVSTKIHLLE
NLLDKVDQLIVGGGIANTFLKAQGYSIGKSLCENEWLDAAQQFWEKAAEK
NVSLPLPVDVIVADELSEDAKATVKNIDAVTSNESIFDVGPNTSATYAKL
MAQAGTIVWNGPIGVFEIEAFSQGTRALAQAVAKSTAYSIVGGGDTLAAL
DKFNLTDQMSYVSTAGGAFLEFLEGKILPAIKILTQRAK
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 chain4ng4 Chain B Residue 402 [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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PDB4ng4 Structural genomics for drug design against the pathogen Coxiella burnetii.
Resolution2.78 Å
Binding residue
(original residue number in PDB)		G194 K200 G218 I291 N315 G316 P317 V320 E322 G348 D350 T351
Binding residue
(residue number reindexed from 1)		G189 K195 G213 I286 N310 G311 P312 V315 E317 G343 D345 T346
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R39 K196 G349 G372
Catalytic site (residue number reindexed from 1) R35 K191 G344 G367
Enzyme Commision number 2.7.2.3: phosphoglycerate kinase.
Gene Ontology
Molecular Function
GO:0004618 phosphoglycerate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0043531 ADP binding
Biological Process
GO:0006094 gluconeogenesis
GO:0006096 glycolytic process
GO:0016310 phosphorylation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4ng4, PDBe:4ng4, PDBj:4ng4
PDBsum4ng4
PubMed26033498
UniProtQ83AU6|PGK_COXBU Phosphoglycerate kinase (Gene Name=pgk)

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