Structure of PDB 5ebz Chain B Binding Site BS01

Receptor Information

>5ebz Chain B (length=655) Species: 9606 (Homo sapiens)

DPEFGAGGPWEMRERLGTGGFGNVCLYQHRELDLKIAIKSCRLELSTKNR
ERWCHEIQIMKKLNHANVVKACDVPEELNILIHDVPLLAMEYCSGGDLRK
LLNKPENCCGLKESQILSLLSDIGSGIRYLHENKIIHRDLKPENIVLQDV
GGKIIHKIIDLGYAKDVDQGELCTEFVGTLQYLAPELFENKPYTATVDYW
SFGTMVFECIAGYRPFLHHLQPFTWHEKIKKKDPKCIFACEEMSGEVRFS
SHLPQPNSLCSLIVEPMENWLQLMLNWDPQQRGGPVDLTLKQPRCFVLMD
HILNLKIVHILNMTSAKIISFLLPPDESLHSLQSRIERETGINTGSQELL
SETGISLDPRKPASQCVLDGVRGCDSYMVYLFDKSKTVYEGPFASRSLSD
CVNYIVQDSKIQLPIIQLRKVWAEAVHYVSGLKEDYSRLFQGQRAAMLSL
LRYNANLTKMKNTLISASQQLKAKLEFFHKSIQLDLERYSEQMTYGISSE
KMLKAWKEMEEKAIHYAEVGVIGYLEDQIMSLHAEIMELQKSPYGRRQGD
LMESLEQRAIDLYKQLKHRPSDHSYSDSTEMVKIIVHTVQSQDRVLKELF
GHLSKLLGCKQKIIDLLPKVEVALSNIKEADNTVMFMQGKRQKEIWHLLK
IACTQ

Ligand information

• Ligand ID: 5LS
• InChI: InChI=1S/C6H12O12S2/c7-1-2-4(17-19(10,11)12)3(8)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
• InChIKey: JGSBCXNEVHAJNT-RXRWUWDJSA-N
• SMILES:
  OpenEye OEToolkits 2.0.4: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OS(=O)(=O)O)O)OS(=O)(=O)O)O
  CACTVS 3.385: OC[CH]1O[CH](O)[CH](O[S](O)(=O)=O)[CH](O)[CH]1O[S](O)(=O)=O
  CACTVS 3.385: OC[C@H]1O[C@H](O)[C@H](O[S](O)(=O)=O)[C@@H](O)[C@@H]1O[S](O)(=O)=O
  OpenEye OEToolkits 2.0.4: C(C1C(C(C(C(O1)O)OS(=O)(=O)O)O)OS(=O)(=O)O)O
• Formula: C6 H12 O12 S2
• Name: 2,4-di-O-sulfo-alpha-D-glucopyranose;
  [(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-4,6-bis(oxidanyl)-5-sulfooxy-oxan-3-yl] hydrogen sulfate;
  2,4-di-O-sulfo-alpha-D-glucose;
  2,4-di-O-sulfo-D-glucose;
  2,4-di-O-sulfo-glucose
• ZINC: ZINC000584904793
• PDB chain: 5ebz Chain O Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ebz Structural Basis for the Activation of IKK1/ alpha.
• Resolution: 4.5 Å
• Binding residue (original residue number in PDB): R449 Y549 R552
• Binding residue (residue number reindexed from 1): R444 Y544 R547
• Annotation score: 1

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

External links

• PDB: RCSB:5ebz, PDBe:5ebz, PDBj:5ebz
• PDBsum: 5ebz
• PubMed: 27851956
• UniProt: O15111|IKKA_HUMAN Inhibitor of nuclear factor kappa-B kinase subunit alpha (Gene Name=CHUK)