Structure of PDB 5m06 Chain B Binding Site BS01

Receptor Information
>5m06 Chain B (length=248) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALASGVTFAGYTVVRMLGCSAMGEVYLVQHPGFPGWQALKVLSPAMAADD
EFRRRFQRETEVAARLFHPHILEVHDRGEFDGQLWIAMDYVDGIDATQHM
ADRFPAVLPVGEVLAIVTAVAGALDYAHQRGLLHRDVNPANVVLTSGDQR
ILLADFGIASQPSYPAPELSAGADVDGRADQYALALTAIHLFAGAPPVDR
SPLQPPKLSAFRPDLARLDGVLSRALATAPADRFGSCREFADAMNEQA
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 chain5m06 Chain B Residue 301 [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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PDB5m06 The crystal structure of PknI from Mycobacterium tuberculosis shows an inactive, pseudokinase-like conformation.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V26 A39 M89 Y91 V92
Binding residue
(residue number reindexed from 1)		V25 A38 M88 Y90 V91
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D137 N139 N142 Q165
Catalytic site (residue number reindexed from 1) D136 N138 N141 Q161
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5m06, PDBe:5m06, PDBj:5m06
PDBsum5m06
PubMed28054744
UniProtP9WI69|PKNI_MYCTU Serine/threonine-protein kinase PknI (Gene Name=pknI)

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