Structure of PDB 2c0i Chain B Binding Site BS02

Receptor Information

>2c0i Chain B (length=434) Species: 9606 (Homo sapiens)

RIIVVALYDYEAIHHEDLSFQKGDQMVVLEESGEWWKARSLATRKEGYIP
SNYVARVDSLETEEWFFKGISRKDAERQLLAPGNMLGSFMIRDSETTKGS
YSLSVRDYDPRQGDTVKHYKIRTLDNGGFYISPRSTFSTLQELVDHYKKG
NDGLCQKLSVPCMSSKPQKPWEKDAWEIPRESLKLEKKLGAGQFGEVWMA
TYNKHTKVAVKTMKPGSMSVEAFLAEANVMKTLQHDKLVKLHAVVTKEPI
YIITEFMAKGSLLDFLKSDEGSKQPLPKLIDFSAQIAEGMAFIEQRNYIH
RDLRAANILVSASLVCKIADFGLARVIPIKWTAPEAINFGSFTIKSDVWS
FGILLMEIVTYGRIPYPGMSNPEVIRALERGYRMPRPENCPEELYNIMMR
CWKNRPEERPTFEYIQSVLDDFYTATESQYEEIP

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: 2c0i Chain B Residue 1507

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2c0i Discovery of A-770041, a Src-Family Selective Orally Active Lck Inhibitor that Prevents Organ Allograft Rejection.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): E498 Y501
• Binding residue (residue number reindexed from 1): E427 Y430
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D360 R362 A364 N365 D378
• Catalytic site (residue number reindexed from 1): D302 R304 A306 N307 D320
• 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:2c0i, PDBe:2c0i, PDBj:2c0i
• PDBsum: 2c0i
• PubMed: 16216497
• UniProt: P08631|HCK_HUMAN Tyrosine-protein kinase HCK (Gene Name=HCK)