Structure of PDB 3rnj Chain A Binding Site BS01

Receptor Information
>3rnj Chain A (length=67) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPLGSGRMRVKAIFSHAAGDNSTLLSFKEGDLITLLVPEARDGWHYGESE
KTKMRGWFPFSYTRVLD
Ligand information
Ligand IDEDT
InChIInChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyKCXVZYZYPLLWCC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O
CACTVS 3.341OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
OpenEye OEToolkits 1.5.0C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
FormulaC10 H16 N2 O8
Name{[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID
ChEMBLCHEMBL858
DrugBankDB00974
ZINCZINC000019364242
PDB chain3rnj Chain A Residue 1 [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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PDB3rnj Crystal structure of the SH3 domain from IRSp53 (BAIAP2)
Resolution1.5 Å
Binding residue
(original residue number in PDB)		K380 R433 L435 D436
Binding residue
(residue number reindexed from 1)		K11 R64 L66 D67
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3rnj, PDBe:3rnj, PDBj:3rnj
PDBsum3rnj
PubMed
UniProtQ9UQB8|BAIP2_HUMAN BAR/IMD domain-containing adapter protein 2 (Gene Name=BAIAP2)

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