Structure of PDB 4ng4 Chain A Binding Site BS02

Receptor Information
>4ng4 Chain A (length=384) Species: 227377 (Coxiella burnetii RSA 493) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PFLSMSNLNLHNKRVMIREDLNVPMKNGKITNDERIVRALPTIQKAIEQK
ARVMILSHLGRPEEGKFEKEFSLAPVARLLSKKPLINDWLKGVAVEPGQA
ILCENVRFNKGENENNTELAKRMAELCDIFVMDAFATAHRAQASTAGVAA
YAKLACAGPLLISEVEALSRALENPQKPLVAVVGGSKVSTKIHLLENLLD
KVDQLIVGGGIANTFLKAQGYSIGKSLCENEWLDAAQQFWEKAAEKNVSL
PLPVDVIVADELSEDAKATVKNIDAVTSNESIFDVGPNTSATYAKLMAQA
GTIVWNGPIGVFEIEAFSQGTRALAQAVAKSTAYSIVGGGDTLAALDKFN
LTDQMSYVSTAGGAFLEFLEGKLPAIKILTQRAK
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 A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		G193 G194 S195 K200 N315 P317 E322 D350 T351
Binding residue
(residue number reindexed from 1)		G184 G185 S186 K191 N306 P308 E313 D341 T342
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R39 K196 G349 G372
Catalytic site (residue number reindexed from 1) R35 K187 G340 G363
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

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Molecular Function
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Biological Process
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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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