Structure of PDB 3vs5 Chain B Binding Site BS01

Receptor Information

>3vs5 Chain B (length=428) Species: 9606 (Homo sapiens)

RIIVVALYDYEAIHHEDLSFQKGDQMVVLEESGEWWKARSLATRKEGYIP
SNYVARVDSLETEEWFFKGISRKDAERQLLAPGNMLGSFMIRDSETTKGS
YSLSVRDYDPRQGDTVKHYKIRFYISPRSTFSTLQELVDHYKKGNDGLCQ
KLSVPCMSSKPQKPWEKDAWEIPRESLKLEKKLGAGQFGEVWMATYNKHT
KVAVKTMKPGSMSVEAFLAEANVMKTLQHDKLVKLHAVVTKEPIYIITEF
MAKGSLLDFLKSDEGSKQPLPKLIDFSAQIAEGMAFIEQRNYIHRDLRAA
NILVSASLVCKIADFGLARVIPIKWTAPEAINFGSFTIKSDVWSFGILLM
EIVTYGRIPYPGMSNPEVIRALERGYRMPRPENCPEELYNIMMRCWKNRP
EERPTFEYIQSVLDDFYTATESQYEEIP

Ligand information

• Ligand ID: CA
• InChI: InChI=1S/Ca/q+2
• InChIKey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Ca++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Ca+2]
• Formula: Ca
• Name: CALCIUM ION
• DrugBank: DB14577
• PDB chain: 3vs5 Chain B Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3vs5 A Pyrrolo-Pyrimidine Derivative Targets Human Primary AML Stem Cells in Vivo
• Resolution: 2.851 Å
• Binding residue (original residue number in PDB): E524 Y527 E529
• Binding residue (residue number reindexed from 1): E421 Y424 E426
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D386 R388 A390 N391 D404
• Catalytic site (residue number reindexed from 1): D296 R298 A300 N301 D314
• Enzyme Commision number: 2.7.10.2: non-specific protein-tyrosine kinase.

Gene Ontology

Molecular Function

• GO:0004672 protein kinase activity
• GO:0004713 protein tyrosine kinase activity
• GO:0005524 ATP binding

Biological Process

• GO:0006468 protein phosphorylation

External links

• PDB: RCSB:3vs5, PDBe:3vs5, PDBj:3vs5
• PDBsum: 3vs5
• PubMed: 23596204
• UniProt: P08631|HCK_HUMAN Tyrosine-protein kinase HCK (Gene Name=HCK)