Structure of PDB 1o44 Chain A Binding Site BS01

Receptor Information
>1o44 Chain A (length=106) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDF
DNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRL
TTVCPT
Ligand information
Ligand ID852
InChIInChI=1S/C34H35N3O9/c1-20(38)35-28(18-22-12-15-25(26(17-22)32(41)42)29(33(43)44)34(45)46)30(39)36-27-9-5-6-16-37(31(27)40)19-21-10-13-24(14-11-21)23-7-3-2-4-8-23/h2-4,7-8,10-15,17,27-29H,5-6,9,16,18-19H2,1H3,(H,35,38)(H,36,39)(H,41,42)(H,43,44)(H,45,46)/t27-,28-/m0/s1
InChIKeyCGOGPQNYHFBUEF-NSOVKSMOSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH](Cc1ccc(C(C(O)=O)C(O)=O)c(c1)C(O)=O)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O
OpenEye OEToolkits 1.5.0CC(=O)NC(Cc1ccc(c(c1)C(=O)O)C(C(=O)O)C(=O)O)C(=O)NC2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4
ACDLabs 10.04O=C(O)C(C(=O)O)c1c(C(=O)O)cc(cc1)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4
CACTVS 3.341CC(=O)N[C@@H](Cc1ccc(C(C(O)=O)C(O)=O)c(c1)C(O)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H](Cc1ccc(c(c1)C(=O)O)C(C(=O)O)C(=O)O)C(=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4
FormulaC34 H35 N3 O9
Name2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-CARBOXY-PHENYL}-MALONIC ACID;
RU85052
ChEMBLCHEMBL421518
DrugBank
ZINCZINC000003979523
PDB chain1o44 Chain A Residue 300 [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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PDB1o44 Requirements for specific binding of low affinity inhibitor fragments to the SH2 domain of (pp60)Src are identical to those for high affinity binding of full length inhibitors.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		R14 R34 S36 E37 T38 C44 H60 Y61 K62 I73 G95
Binding residue
(residue number reindexed from 1)		R14 R34 S36 E37 T38 C44 H60 Y61 K62 I73 G95
Annotation score1
Binding affinityMOAD: ic50=3nM
PDBbind-CN: -logKd/Ki=8.52,IC50=3nM
BindingDB: IC50=3nM
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
External links
PDB RCSB:1o44, PDBe:1o44, PDBj:1o44
PDBsum1o44
PubMed14613321
UniProtP12931|SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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