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Structure of PDB 1ijr Chain A Binding Site BS01

Receptor Information
>1ijr Chain A (length=104) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APEPWFFKNLSRKDAERQLLAPGNTHGSFLIRESESTAGSFCLSVRDFDQ
NQGEVVKHYKIRNLDNGGFYISPRITFPGLHELVRHYTNASDGLCTRLSR
PCQT
Ligand information
Ligand IDCC0
InChIInChI=1S/C29H38N3O10P/c1-17(21-9-11-24(22(14-21)28(30)36)41-15-19-6-4-3-5-7-19)31-29(37)23(32-18(2)33)12-20-8-10-25(42-16-27(34)35)26(13-20)43(38,39)40/h8-11,13-14,17,19,23H,3-7,12,15-16H2,1-2H3,(H2,30,36)(H,31,37)(H,32,33)(H,34,35)(H2,38,39,40)/t17-,23-/m0/s1
InChIKeyFXUGQWABROMTDA-SBUREZEXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](c1ccc(c(c1)C(=O)N)OCC2CCCCC2)NC(=O)[C@H](Cc3ccc(c(c3)P(=O)(O)O)OCC(=O)O)NC(=O)C
ACDLabs 10.04O=C(O)COc1ccc(cc1P(=O)(O)O)CC(NC(=O)C)C(=O)NC(c3ccc(OCC2CCCCC2)c(C(=O)N)c3)C
OpenEye OEToolkits 1.5.0CC(c1ccc(c(c1)C(=O)N)OCC2CCCCC2)NC(=O)C(Cc3ccc(c(c3)P(=O)(O)O)OCC(=O)O)NC(=O)C
CACTVS 3.341C[CH](NC(=O)[CH](Cc1ccc(OCC(O)=O)c(c1)[P](O)(O)=O)NC(C)=O)c2ccc(OCC3CCCCC3)c(c2)C(N)=O
CACTVS 3.341C[C@H](NC(=O)[C@H](Cc1ccc(OCC(O)=O)c(c1)[P](O)(O)=O)NC(C)=O)c2ccc(OCC3CCCCC3)c(c2)C(N)=O
FormulaC29 H38 N3 O10 P
Name(4-{2-ACETYLAMINO-2-[1-(3-CARBAMOYL-4-CYCLOHEXYLMETHOXY-PHENYL)-ETHYLCARBAMOYL}-ETHYL}-2-PHOSPHONO-PHENOXY)-ACETIC ACID
ChEMBL
DrugBankDB04003
ZINCZINC000014880990
PDB chain1ijr Chain A Residue 150 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1ijr A novel phosphotyrosine mimetic 4'-carboxymethyloxy-3'-phosphonophenylalanine (Cpp): exploitation in the design of nonpeptide inhibitors of pp60(Src) SH2 domain.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R12 R32 S34 E35 S36 C42 H58 Y59 K60 I71 G93
Binding residue
(residue number reindexed from 1)		R12 R32 S34 E35 S36 C42 H58 Y59 K60 I71 G93
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.44,IC50=3.6uM
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
External links
PDB RCSB:1ijr, PDBe:1ijr, PDBj:1ijr
PDBsum1ijr
PubMed11527723
UniProtP06239|LCK_HUMAN Tyrosine-protein kinase Lck (Gene Name=LCK)

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