Structure of PDB 5ws9 Chain B Binding Site BS04

Receptor Information
>5ws9 Chain B (length=471) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRRGKIVCTLGPATQRDDLVRALVEAGMDVARMNFSHGDYDDHKVAYERV
RVASDATGRAVGVLADLQGPKIRLGRFASGATHWAEGETVRITVGACEGS
HDRVSTTYKRLAQDAVAGDRVLVDDGKVALVVDAVEGDDVVCTVVEGGPV
SDNKGISLPGMNVTAPALSEKDIEDLTFALNLGVDMVALSFVRSPADVEL
VHEVMDRIGRRVPVIAKLEKPEAIDNLEAIVLAFDAVMVARGDLGVELPL
EEVPLVQKRAIQMARENAKPVIVATQMLDSMIENSRPTRAEASDVANAVL
DGADALMLSGETSVGKYPLAAVRTMSRIICAVEENSTAAPPLTHIPRTKR
GVISYAARDIGERLDAKALVAFTQSGDTVRRLARLHTPLPLLAFTAWPEV
RSQLAMTWGTETFIVPKMQSTDGMIRQVDKSLLELARYKRGDLVVIVAGA
PPGTVGSTNLIHVHRIGEDDV
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain5ws9 Chain B Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ws9 Allosteric pyruvate kinase-based "logic gate" synergistically senses energy and sugar levels in Mycobacterium tuberculosis.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		R33 N35 H38 S310 G311 V315
Binding residue
(residue number reindexed from 1)		R32 N34 H37 S309 G310 V314
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R33 R74 K218 T276
Catalytic site (residue number reindexed from 1) R32 R73 K217 T275
Enzyme Commision number 2.7.1.40: pyruvate kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0004743 pyruvate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0030955 potassium ion binding
GO:0046872 metal ion binding
Biological Process
GO:0006096 glycolytic process
GO:0016310 phosphorylation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5ws9, PDBe:5ws9, PDBj:5ws9
PDBsum5ws9
PubMed29215013
UniProtP9WKE5|KPYK_MYCTU Pyruvate kinase (Gene Name=pyk)

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