Structure of PDB 3nif Chain A Binding Site BS05

Receptor Information
>3nif Chain A (length=454) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LNLDPVQLTFYAGPNGSQFGFSLDFHKDSHGRVAIVVGAPRTLGPSQEET
GGVFLCPWRAEGGQCPSLLFDLRDETRNVGSQTLQTFKARQGLGASVVSW
SDVIVACAPWQHWNVLEKTEEAEKTPVGSCFLAQPESGRRAEYSPCRGNT
LSRIYVENDFSWDKRYCEAGFSSVVTQAGELVLGAPGGYYFLGLLAQAPV
ADIFSSYRPGILLWHVSSQSLSFDSSNPEYFDGYWGYSVAVGEFDGDLNT
TEYVVGAPTWSWTLGAVEILDSYYQRLHRLRGEQMASYFGHSVAVTDVNG
DGRHDLLVGAPLYMESRADRKLAEVGRVYLFLQPRGPHALGAPSLLLTGT
QLYGRFGSAIAPLGDLDRDGYNDIAVAAPYGGPSGRGQVLVFLGQSEGLR
SRPSQVLDSPFPTGSAFGFSLRGAVDIDDNGYPDLIVGAYGANQVAVYRA
QPVV
Ligand information
Ligand IDNIF
InChIInChI=1S/C11H15N5OS/c1-2-9-14-16-10(17)7-8(13-11(16)18-9)15-5-3-12-4-6-15/h7,12H,2-6H2,1H3
InChIKeyWUYNDJNASMITGA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370
OpenEye OEToolkits 1.7.0		CCC1=NN2C(=O)C=C(N=C2S1)N3CCNCC3
ACDLabs 12.01O=C1C=C(N=C2SC(=NN12)CC)N3CCNCC3
FormulaC11 H15 N5 O S
Name2-ethyl-7-piperazin-1-yl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
ChEMBLCHEMBL1234739
DrugBank
ZINCZINC000000213538
PDB chain3nif Chain A Residue 455 [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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PDB3nif Closed headpiece of integrin {alpha}IIb{beta}3 and its complex with an {alpha}IIb{beta}3-specific antagonist that does not induce opening.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F160 Y190 L192 D224 S225 F231
Binding residue
(residue number reindexed from 1)		F160 Y190 L192 D224 S225 F231
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.10,IC50=8uM
BindingDB: IC50=9700nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0008305 integrin complex

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3nif, PDBe:3nif, PDBj:3nif
PDBsum3nif
PubMed20679525
UniProtP08514|ITA2B_HUMAN Integrin alpha-IIb (Gene Name=ITGA2B)

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