Structure of PDB 3t3m Chain A Binding Site BS05

Receptor Information
>3t3m 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 IDRC2
InChIInChI=1S/C17H19N7O2S/c18-10-14(25)20-12-3-1-2-11(8-12)16-22-24-15(26)9-13(21-17(24)27-16)23-6-4-19-5-7-23/h1-3,8-9,19H,4-7,10,18H2,(H,20,25)
InChIKeyITNCYPYTFKVCFI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NCC(=O)Nc1cccc(c1)C2=NN3C(=O)C=C(N=C3S2)N4CCNCC4
ACDLabs 12.01O=C(Nc4cccc(C1=NN2C(=O)C=C(N=C2S1)N3CCNCC3)c4)CN
OpenEye OEToolkits 1.7.2c1cc(cc(c1)NC(=O)CN)C2=NN3C(=O)C=C(N=C3S2)N4CCNCC4
FormulaC17 H19 N7 O2 S
NameN-{3-[5-oxo-7-(piperazin-1-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]phenyl}glycinamide
ChEMBLCHEMBL1472460
DrugBank
ZINCZINC000036381000
PDB chain3t3m Chain A Residue 5000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3t3m Structure-Guided Design of a High-Affinity Platelet Integrin alphaIIbbeta3 Receptor Antagonist That Disrupts Mg2+ Binding to the MIDAS
Resolution2.6 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 affinityBindingDB: IC50=95nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0008305 integrin complex

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Biological Process
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Cellular Component
External links
PDB RCSB:3t3m, PDBe:3t3m, PDBj:3t3m
PDBsum3t3m
PubMed22422993
UniProtP08514|ITA2B_HUMAN Integrin alpha-IIb (Gene Name=ITGA2B)

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