Structure of PDB 3t3m Chain B Binding Site BS01

Receptor Information

>3t3m Chain B (length=466) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GPNICTTRGVSSCQQCLAVSPMCAWCSDEALPLGSPRCDLKENLLKDNCA
PESIEFPVSEARVLEDRPLSDKGSGDSSQVTQVSPQRIALRLRPDDSKNF
SIQVRQVEDYPVDIYYLMDLSYSMKDDLWSIQNLGTKLATQMRKLTSNLR
IGFGAFVDKPVSPYMYISPPEALENPCYDMKTTCLPMFGYKHVLTLTDQV
TRFNEEVKKQSVSRNRDAPEGGFDAIMQATVCDEKIGWRNDASHLLVFTT
DAKTHIALDGRLAGIVQPNDGQCHVGSDNHYSASTTMDYPSLGLMTEKLS
QKNINLIFAVTENVVNLYQNYSELIPGTTVGVLSMDSSNVLQLIVDAYGK
IRSKVELEVRDLPEELSLSFNATCLNNEVIPGLKSCMGLKIGDTVSFSIE
AKVRGCPQEKEKSFTIKPVGFKDSLIVQVTFDCDCACQAQAEPNSHRCNN
GNGTFECGVCRCGPGW

Ligand information

Ligand ID

RC2

InChI

InChI=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)

InChIKey

ITNCYPYTFKVCFI-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.370	NCC(=O)Nc1cccc(c1)C2=NN3C(=O)C=C(N=C3S2)N4CCNCC4
ACDLabs 12.01	O=C(Nc4cccc(C1=NN2C(=O)C=C(N=C2S1)N3CCNCC3)c4)CN
OpenEye OEToolkits 1.7.2	c1cc(cc(c1)NC(=O)CN)C2=NN3C(=O)C=C(N=C3S2)N4CCNCC4

Formula

C17 H19 N7 O2 S

Name

N-{3-[5-oxo-7-(piperazin-1-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]phenyl}glycinamide

PDB chain

3t3m 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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Structure summary

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PDB	3t3m Structure-Guided Design of a High-Affinity Platelet Integrin alphaIIbbeta3 Receptor Antagonist That Disrupts Mg2+ Binding to the MIDAS
Resolution	2.6 Å
Binding residue (original residue number in PDB)	R214 N215 R216 E220
Binding residue (residue number reindexed from 1)	R214 N215 R216 E220
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:3t3m, PDBe:3t3m, PDBj:3t3m
PDBsum	3t3m
PubMed	22422993
UniProt	P05106\|ITB3_HUMAN Integrin beta-3 (Gene Name=ITGB3)

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