Structure of PDB 1ijr Chain A Binding Site BS01
Receptor Information
>1ijr Chain A (length=104) Species:
9606
(Homo sapiens) [
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APEPWFFKNLSRKDAERQLLAPGNTHGSFLIRESESTAGSFCLSVRDFDQ
NQGEVVKHYKIRNLDNGGFYISPRITFPGLHELVRHYTNASDGLCTRLSR
PCQT
Ligand information
Ligand ID
CC0
InChI
InChI=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
InChIKey
FXUGQWABROMTDA-SBUREZEXSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
C[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 10.04
O=C(O)COc1ccc(cc1P(=O)(O)O)CC(NC(=O)C)C(=O)NC(c3ccc(OCC2CCCCC2)c(C(=O)N)c3)C
OpenEye OEToolkits 1.5.0
CC(c1ccc(c(c1)C(=O)N)OCC2CCCCC2)NC(=O)C(Cc3ccc(c(c3)P(=O)(O)O)OCC(=O)O)NC(=O)C
CACTVS 3.341
C[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 3.341
C[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
Formula
C29 H38 N3 O10 P
Name
(4-{2-ACETYLAMINO-2-[1-(3-CARBAMOYL-4-CYCLOHEXYLMETHOXY-PHENYL)-ETHYLCARBAMOYL}-ETHYL}-2-PHOSPHONO-PHENOXY)-ACETIC ACID
ChEMBL
DrugBank
DB04003
ZINC
ZINC000014880990
PDB chain
1ijr Chain A Residue 150 [
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Receptor-Ligand Complex Structure
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PDB
1ijr
A novel phosphotyrosine mimetic 4'-carboxymethyloxy-3'-phosphonophenylalanine (Cpp): exploitation in the design of nonpeptide inhibitors of pp60(Src) SH2 domain.
Resolution
2.2 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 score
1
Binding affinity
PDBbind-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
PDBsum
1ijr
PubMed
11527723
UniProt
P06239
|LCK_HUMAN Tyrosine-protein kinase Lck (Gene Name=LCK)
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