Structure of PDB 5u94 Chain A Binding Site BS01

Receptor Information
>5u94 Chain A (length=263) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPSHLSDRYELGEILGFGGMSEVHLARDLRLHRDVAVKVLRADLARDPSF
YLRFRREAQNAAALNHPAIVAVYDTGEAETPAGPLPYIVMEYVDGVTLRD
IVHTEGPMTPKRAIEVIADACQALNFSHQNGIIHRDVKPANIMISATNAV
KVMDFGIARAIIGTAQYLSPEQARGDSVDARSDVYSLGCVLYEVLTGEPP
FTGDSPVSVAYQHVREDPIPPSARHEGLSADLDAVVLKALAKNPENRYQT
AAEMRADLVRVHN
Ligand information
Ligand IDG93
InChIInChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1
InChIKeyKGPGFQWBCSZGEL-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C)(C)O)c4nonc4N
CACTVS 3.370CCn1c(nc2c(ncc(OC[CH]3CCCNC3)c12)C#CC(C)(C)O)c4nonc4N
ACDLabs 12.01n1onc(N)c1c2nc4c(n2CC)c(OCC3CCCNC3)cnc4C#CC(O)(C)C
OpenEye OEToolkits 1.7.0CCn1c2c(cnc(c2nc1c3c(non3)N)C#CC(C)(C)O)OCC4CCCNC4
OpenEye OEToolkits 1.7.0CCn1c2c(cnc(c2nc1c3c(non3)N)C#CC(C)(C)O)OC[C@H]4CCCNC4
FormulaC21 H27 N7 O3
Name4-{2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-piperidin-3-ylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl}-2-methylbut-3 -yn-2-ol;
GSK690693
ChEMBLCHEMBL494089
DrugBankDB12745
ZINCZINC000034285211
PDB chain5u94 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5u94 In Silico Screen and Structural Analysis Identifies Bacterial Kinase Inhibitors which Act with beta-Lactams To Inhibit Mycobacterial Growth.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		V25 K40 E59 M92 E93 V95 M155 D156
Binding residue
(residue number reindexed from 1)		V23 K38 E57 M90 E91 V93 M153 D154
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.19,Ki=64nM
BindingDB: Kd=3.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D138 K140 N143 D156 T179
Catalytic site (residue number reindexed from 1) D136 K138 N141 D154 T164
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5u94, PDBe:5u94, PDBj:5u94
PDBsum5u94
PubMed30285456
UniProtP9WI81|PKNB_MYCTU Serine/threonine-protein kinase PknB (Gene Name=pknB)

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