Structure of PDB 4kik Chain B Binding Site BS01

Receptor Information
>4kik Chain B (length=650) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HSWSPSLTTQTCGAWEMKERLGTGGFGNVIRWHNQETGEQIAIKQCRQEL
SPRNRERWCLEIQIMRRLTHPNVVAARDVPEGMQNLAPNDLPLLAMEYCQ
GGDLRKYLNQFENCCGLREGAILTLLSDIASALRYLHENRIIHRDLKPEN
IVLQQGEQRLIHKIIDLGYAKELSLCTSFVGTLQYLAPELLEQQKYTVTV
DYWSFGTLAFECITGFRPFLPNWQPVQWHSKVRQKSEVDIVVSEDLNGTV
KFSSSLPYPNNLNSVLAERLEKWLQLMLMWHPRQRGTDPTYGPNGCFKAL
DDILNLKLVHILNMVTGTIHTYPVTEDESLQSLKARIQQDTGIPEEDQEL
LQEAGLALIPDKPATQCISLNEGHTLDMDLVFLFDNSKITYETQISPRPQ
PESVSCILQEPKRNLAFFQLRKVWGQVWHSIQTLKEDCNRLQQGQRAAMM
NLLRNNSCLSKMKNSMASMSQQLKAKLDFFKTSIQIDLEKYSEQTEFGIT
SDKLLLAWREMEQAVELCGRENEVKLLVERMMALQTDIVDLQRSGTLDDL
EEQARELYRRLREKPRDQRTEGDSQEMVRLLLQAIQSFEKKVRVIYTQLS
KTVVCKQKALELLPKVEEVVSLMNEDEKTVVRLQEKRQKELWNLLKIACS
Ligand information
Ligand IDKSA
InChIInChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m1/s1
InChIKeyKOZFSFOOLUUIGY-SOLYNIJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@]12[C@](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(C(=O)OC)O
ACDLabs 10.04O=C5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC8(O)C(=O)OC)C
OpenEye OEToolkits 1.5.0CC12C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(C(=O)OC)O
CACTVS 3.341COC(=O)[C]1(O)C[CH]2O[C]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
CACTVS 3.341COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
FormulaC27 H21 N3 O5
NameK-252A
ChEMBLCHEMBL281948
DrugBankDB02152
ZINCZINC000003872984
PDB chain4kik Chain B Residue 700 [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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PDB4kik Crystal Structure of a Human I kappa B Kinase beta Asymmetric Dimer.
Resolution2.83 Å
Binding residue
(original residue number in PDB)		L21 G22 V29 A42 K44 M96 E97 Y98 C99 G102 E149 V152 I165 D166
Binding residue
(residue number reindexed from 1)		L21 G22 V29 A42 K44 M96 E97 Y98 C99 G102 E149 V152 I165 D166
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D145 K147 E149 N150 D166 T185
Catalytic site (residue number reindexed from 1) D145 K147 E149 N150 D166 T182
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
2.7.11.10: IkappaB 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
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Biological Process
External links
PDB RCSB:4kik, PDBe:4kik, PDBj:4kik
PDBsum4kik
PubMed23792959
UniProtO14920|IKKB_HUMAN Inhibitor of nuclear factor kappa-B kinase subunit beta (Gene Name=IKBKB)

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