Structure of PDB 6i2p Chain A Binding Site BS02

Receptor Information
>6i2p Chain A (length=272) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTTPSHLSDRYELGEILGFGGMSEVHLARDLREHRDVAVKVLRADLARDP
SFYLRFRREAQNAAALNHPAIVAVYDTGEAETPAGPLPYIVMEYVDGVTL
RDIVHTEGPMTPKRAIEVIADACQALNFSHQNGIIHRDVKPANIMISATN
AVKVMDFGIARNSVTQTAAVIGTAQYLSPEQARGDSVDARSDVYSLGCVL
YEVLTGEPPFTGDSPVSVAYQHVREDPIPPSARHEGLSADLDAVVLKALA
KNPENRYQTAAEMRADLVRVHN
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
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)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain6i2p Chain A 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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PDB6i2p Structural insights into the functional versatility of an FHA domain protein in mycobacterial signaling.
Resolution2.37 Å
Binding residue
(original residue number in PDB)		F19 G20 G21 S23 V25 A38 K40 V95 M145
Binding residue
(residue number reindexed from 1)		F19 G20 G21 S23 V25 A38 K40 V95 M145
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D138 K140 N143 D156 T179
Catalytic site (residue number reindexed from 1) D138 K140 N143 D156 T173
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:6i2p, PDBe:6i2p, PDBj:6i2p
PDBsum6i2p
PubMed31064884
UniProtP9WI81|PKNB_MYCTU Serine/threonine-protein kinase PknB (Gene Name=pknB)

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