Structure of PDB 2fum Chain C Binding Site BS01

Receptor Information
>2fum Chain C (length=254) 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
KVMDFAQYLSPEQARGDSVDARSDVYSLGCVLYEVLTGEPPFTGDSPVSV
AYQHVREDPIPPSARHEGLSADLDAVVLKALAKNPENRYQTAAEMRADLV
RVHN
Ligand information
Ligand IDMIX
InChIInChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2
InChIKeyKKZJGLLVHKMTCM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
ACDLabs 10.04O=C2c1c(c(NCCNCCO)ccc1NCCNCCO)C(=O)c3c2c(O)ccc3O
OpenEye OEToolkits 1.5.0c1cc(c2c(c1NCCNCCO)C(=O)c3c(ccc(c3C2=O)O)O)NCCNCCO
FormulaC22 H28 N4 O6
Name1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-9,10-ANTHRACENEDIONE;
MITOXANTRONE;
1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)ANTHRA-9,10-QUINONE
ChEMBLCHEMBL58
DrugBankDB01204
ZINCZINC000003794794
PDB chain2fum Chain C Residue 2539 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2fum The structure of PknB in complex with mitoxantrone, an ATP-competitive inhibitor, suggests a mode of protein kinase regulation in mycobacteria
Resolution2.89 Å
Binding residue
(original residue number in PDB)		G18 A38 M92 V95 G97 M155
Binding residue
(residue number reindexed from 1)		G16 A36 M90 V93 G95 M153
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D138 K140 A142 N143 D156
Catalytic site (residue number reindexed from 1) D136 K138 A140 N141 D154
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:2fum, PDBe:2fum, PDBj:2fum
PDBsum2fum
PubMed16674948
UniProtP9WI81|PKNB_MYCTU Serine/threonine-protein kinase PknB (Gene Name=pknB)

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