Structure of PDB 7ujq Chain A Binding Site BS03

Receptor Information

>7ujq Chain A (length=268) Species: 9606 (Homo sapiens)

TRFTEEYQLFEELGKGAFSVVRRCVKVLAGQEYAAKIINTKKLSARDHQK
LEREARICRLLKHPNIVRLHDSISEEGHHYLIFDLVTGGELFEDIVAREY
YSEADASHCIQQILEAVLHCHQMGVVHRNLKPENLLLASKLKGAAVKLAD
FGLAIEVEGEQQAWFGFAGTPGYLSPEVLRKDPYGKPVDLWACGVILYIL
LVGYPPFWDEDQHRLYKQIKAGAYDFPSPEWDTVTPEAKDLINKMLTINP
SKRITAAEALKHPWISHR

Ligand information

• Ligand ID: UZD
• InChI: InChI=1S/C15H29NO7/c1-3-4-5-6-7-8-16-15(20)22-9-10-11(17)12(18)13(19)14(21-2)23-10/h10-14,17-19H,3-9H2,1-2H3,(H,16,20)/t10-,11-,12-,13+,14-/m0/s1
• InChIKey: XPIVOYOQXKNYHA-YHQUGGNUSA-N
• SMILES:
  CACTVS 3.385: CCCCCCCNC(=O)OC[C@@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@H]1O
  CACTVS 3.385: CCCCCCCNC(=O)OC[CH]1O[CH](OC)[CH](O)[CH](O)[CH]1O
  ACDLabs 12.01: O=C(OCC1OC(C(C(C1O)O)O)OC)NCCCCCCC
  OpenEye OEToolkits 2.0.7: CCCCCCCNC(=O)OC[C@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC)O)O)O
  OpenEye OEToolkits 2.0.7: CCCCCCCNC(=O)OCC1C(C(C(C(O1)OC)O)O)O
• Formula: C15 H29 N O7
• Name: methyl 6-O-(heptylcarbamoyl)-beta-L-altropyranoside
• PDB chain: 7ujq Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7ujq CaMKII binds both substrates and activators at the active site.
• Resolution: 2.25 Å
• Binding residue (original residue number in PDB): A40 F89 L91 V92 D156
• Binding residue (residue number reindexed from 1): A34 F83 L85 V86 D150
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.7.11.17: calcium/calmodulin-dependent protein kinase.

Gene Ontology

Molecular Function

• GO:0004672 protein kinase activity
• GO:0005524 ATP binding

Biological Process

• GO:0006468 protein phosphorylation

External links

• PDB: RCSB:7ujq, PDBe:7ujq, PDBj:7ujq
• PDBsum: 7ujq
• PubMed: 35830796
• UniProt: Q9UQM7|KCC2A_HUMAN Calcium/calmodulin-dependent protein kinase type II subunit alpha (Gene Name=CAMK2A)