Structure of PDB 5ebz Chain K Binding Site BS02

Receptor Information
>5ebz Chain K (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 IDPDX
InChIInChI=1S/C6H12O12S2/c7-1-2-3(8)4(17-19(10,11)12)5(6(9)16-2)18-20(13,14)15/h2-9H,1H2,(H,10,11,12)(H,13,14,15)/t2-,3-,4+,5-,6+/m1/s1
InChIKeyORUZACWROKWTRH-DVKNGEFBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[CH]1O[CH](O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@H](O)[C@H](O[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@@H]1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)OS(=O)(=O)O)OS(=O)(=O)O)O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OS(=O)(=O)O)OS(=O)(=O)O)O)O
ACDLabs 10.04O=S(=O)(O)OC1C(O)C(OC(O)C1OS(=O)(=O)O)CO
FormulaC6 H12 O12 S2
Name2,3-di-O-sulfo-alpha-D-glucopyranose;
2,3-di-O-sulfo-alpha-D-glucose;
2,3-di-O-sulfo-D-glucose;
2,3-di-O-sulfo-glucose
ChEMBL
DrugBankDB02879
ZINCZINC000031976877
PDB chain5ebz Chain l Residue 3 [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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PDB5ebz Structural Basis for the Activation of IKK1/ alpha.
Resolution4.5 Å
Binding residue
(original residue number in PDB)		Q595 S596 R599
Binding residue
(residue number reindexed from 1)		Q590 S591 R594
Annotation score1
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
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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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