Structure of PDB 5cs3 Chain B Binding Site BS01

Receptor Information

>5cs3 Chain B (length=173) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NTIHEFKKSAKTTLIKIDPALKIKTKKVNTADQCANRCTRNKGLPFTCKA
FVFDKARKQCLWFPFNSMSSGVKKEFGHEFDLYENKDYIRNCIIGKGRSY
KGTVSITKSGIKCQPWSSMIPHEHSFLPSSYRGKDLQENYCRNPRGEEGG
PWCFTSNPEVRYEVCDIPQCSEV

Ligand information

Ligand ID

EP1

InChI

InChI=1S/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15)

InChIKey

OWXMKDGYPWMGEB-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	OCCN1CCN(CCC[S](O)(=O)=O)CC1
OpenEye OEToolkits 1.5.0	C1CN(CCN1CCCS(=O)(=O)O)CCO
ACDLabs 10.04	O=S(=O)(O)CCCN1CCN(CCO)CC1

Formula

C9 H20 N2 O4 S

Name

3-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]PROPANE-1-SULFONIC ACID

PDB chain

5cs3 Chain B Residue 301 [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	5cs3 Exploring the chemical space of the lysine-binding pocket of the first kringle domain of hepatocyte growth factor/scatter factor (HGF/SF) yields a new class of inhibitors of HGF/SF-MET binding.
Resolution	2.5 Å
Binding residue (original residue number in PDB)	F162 E183 W188 R197 Y198 V200
Binding residue (residue number reindexed from 1)	F126 E147 W152 R161 Y162 V164
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=2.15,Kd=7.0mM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5cs3, PDBe:5cs3, PDBj:5cs3
PDBsum	5cs3
PubMed	30090230
UniProt	P14210\|HGF_HUMAN Hepatocyte growth factor (Gene Name=HGF)

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