Structure of PDB 5wsb Chain C Binding Site BS01

Receptor Information
>5wsb Chain C (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 IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain5wsb Chain C Residue 501 [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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PDB5wsb Allosteric pyruvate kinase-based "logic gate" synergistically senses energy and sugar levels in Mycobacterium tuberculosis.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		R351 F373 T374 Q375 S376 T379 M419 G450 G454 G457 S458 T459
Binding residue
(residue number reindexed from 1)		R350 F372 T373 Q374 S375 T378 M418 G449 G453 G456 S457 T458
Annotation score4
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5wsb, PDBe:5wsb, PDBj:5wsb
PDBsum5wsb
PubMed29215013
UniProtP9WKE5|KPYK_MYCTU Pyruvate kinase (Gene Name=pyk)

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