Structure of PDB 5lwn Chain A Binding Site BS01

Receptor Information

>5lwn Chain A (length=290) Species: 9606 (Homo sapiens)

PTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPD
QQRDFQREIQILKALHSDFIVKYRGVSYGPGRQSLRLVMEYLPSGCLRDF
LQRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRALAARNILVESEAHV
KIADFGLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSF
GVVLYELFTYCDKSCSPSAEFLRMMGSERDVPALSRLLELLEEGQRLPAP
PACPAEVHELMKLCWAPSPQDRPSFSALGPQLDMLWSGSR

Ligand information

• Ligand ID: PHU
• InChI: InChI=1S/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)
• InChIKey: LUBJCRLGQSPQNN-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.2: c1ccc(cc1)NC(=O)N
  CACTVS 3.370: NC(=O)Nc1ccccc1
  ACDLabs 12.01: O=C(Nc1ccccc1)N
• Formula: C7 H8 N2 O
• Name: 1-phenylurea;
  Phenylurea
• ChEMBL: CHEMBL168445
• ZINC: ZINC000000391870
• PDB chain: 5lwn Chain A Residue 1201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5lwn Selective JAK3 Inhibitors with a Covalent Reversible Binding Mode Targeting a New Induced Fit Binding Pocket.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): W1011 R1059 L1060 W1078
• Binding residue (residue number reindexed from 1): W198 R246 L247 W265
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): A949 A951 R953 N954 D967
• Catalytic site (residue number reindexed from 1): A136 A138 R140 N141 D154
• Enzyme Commision number: 2.7.10.2: non-specific protein-tyrosine kinase.

Gene Ontology

Molecular Function

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

Biological Process

• GO:0006468 protein phosphorylation

External links

• PDB: RCSB:5lwn, PDBe:5lwn, PDBj:5lwn
• PDBsum: 5lwn
• PubMed: 27840070
• UniProt: P52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)