Structure of PDB 5ebz Chain E Binding Site BS03

Receptor Information
>5ebz Chain E (length=655) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPEFGAGGPWEMRERLGTGGFGNVCLYQHRELDLKIAIKSCRLELSTKNR
ERWCHEIQIMKKLNHANVVKACDVPEELNILIHDVPLLAMEYCSGGDLRK
LLNKPENCCGLKESQILSLLSDIGSGIRYLHENKIIHRDLKPENIVLQDV
GGKIIHKIIDLGYAKDVDQGELCTEFVGTLQYLAPELFENKPYTATVDYW
SFGTMVFECIAGYRPFLHHLQPFTWHEKIKKKDPKCIFACEEMSGEVRFS
SHLPQPNSLCSLIVEPMENWLQLMLNWDPQQRGGPVDLTLKQPRCFVLMD
HILNLKIVHILNMTSAKIISFLLPPDESLHSLQSRIERETGINTGSQELL
SETGISLDPRKPASQCVLDGVRGCDSYMVYLFDKSKTVYEGPFASRSLSD
CVNYIVQDSKIQLPIIQLRKVWAEAVHYVSGLKEDYSRLFQGQRAAMLSL
LRYNANLTKMKNTLISASQQLKAKLEFFHKSIQLDLERYSEQMTYGISSE
KMLKAWKEMEEKAIHYAEVGVIGYLEDQIMSLHAEIMELQKSPYGRRQGD
LMESLEQRAIDLYKQLKHRPSDHSYSDSTEMVKIIVHTVQSQDRVLKELF
GHLSKLLGCKQKIIDLLPKVEVALSNIKEADNTVMFMQGKRQKEIWHLLK
IACTQ
Ligand information
Ligand ID5TL
InChIInChI=1S/C19H17N3O3S/c20-18-16(13-6-8-15(9-7-13)26(22,24)25)10-14(11-17(18)19(21)23)12-4-2-1-3-5-12/h1-11H,20H2,(H2,21,23)(H2,22,24,25)
InChIKeyIVJPEEHVYKDQEO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc(cc1)c2cc(c(c(c2)C(=O)N)N)c3ccc(cc3)S(=O)(=O)N
CACTVS 3.385NC(=O)c1cc(cc(c1N)c2ccc(cc2)[S](N)(=O)=O)c3ccccc3
FormulaC19 H17 N3 O3 S
Name2-azanyl-5-phenyl-3-(4-sulfamoylphenyl)benzamide
ChEMBLCHEMBL397008
DrugBank
ZINCZINC000028703777
PDB chain5ebz Chain E Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ebz Structural Basis for the Activation of IKK1/ alpha.
Resolution4.5 Å
Binding residue
(original residue number in PDB)		L21 T23 V29 E96 Y97 C98 G101 D102 V151 I164 D165
Binding residue
(residue number reindexed from 1)		L16 T18 V24 E91 Y92 C93 G96 D97 V146 I159 D160
Annotation score1
Binding affinityBindingDB: IC50=1000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D144 K146 E148 N149 D165 T184
Catalytic site (residue number reindexed from 1) D139 K141 E143 N144 D160 T179
Enzyme Commision number 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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5ebz, PDBe:5ebz, PDBj:5ebz
PDBsum5ebz
PubMed27851956
UniProtO15111|IKKA_HUMAN Inhibitor of nuclear factor kappa-B kinase subunit alpha (Gene Name=CHUK)

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