BioLiP

Receptor Information

>5fdx Chain A (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DFPRSRLRFKEKLGEGQFGEVHLCEVDSPQDLVHPLLVAVKILRPDATKN
ARNDFLKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGDLNQFLS
AHQLEGPTISYPMLLHVAAQIASGMRYLATLNFVHRDLATRNCLVGENFT
IKIADFGMSRNLYAGDYYRVQGRAVLPIRWMAWECILMGKFTTASDVWAF
GVTLWEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQVYLSRPPACPQG
LYELMLRCWSRESEQRPPFSQLHRFLAEDA

Ligand ID

5X1

InChI

InChI=1S/C28H31F3N6O/c1-19-15-37(25-13-32-18-33-14-25)17-22-12-24(3-4-26(19)22)34-27(38)21-9-20(10-23(11-21)28(29,30)31)16-36-7-5-35(2)6-8-36/h3-4,9-14,18-19H,5-8,15-17H2,1-2H3,(H,34,38)/t19-/m0/s1

InChIKey

FXWGWJNBGHQODS-IBGZPJMESA-N

SMILES

Software	SMILES
CACTVS 3.385	C[CH]1CN(Cc2cc(NC(=O)c3cc(CN4CCN(C)CC4)cc(c3)C(F)(F)F)ccc12)c5cncnc5
OpenEye OEToolkits 2.0.4	C[C@H]1CN(Cc2c1ccc(c2)NC(=O)c3cc(cc(c3)C(F)(F)F)CN4CCN(CC4)C)c5cncnc5
CACTVS 3.385	C[C@H]1CN(Cc2cc(NC(=O)c3cc(CN4CCN(C)CC4)cc(c3)C(F)(F)F)ccc12)c5cncnc5
OpenEye OEToolkits 2.0.4	CC1CN(Cc2c1ccc(c2)NC(=O)c3cc(cc(c3)C(F)(F)F)CN4CCN(CC4)C)c5cncnc5

Formula

C28 H31 F3 N6 O

Name

3-[(4-methylpiperazin-1-yl)methyl]-~{N}-[(4~{R})-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-5-(trifluoromethyl)benzamide

PDB chain

5fdx Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	5fdx Structure of DDR1 receptor tyrosine kinase in complex with D2164 inhibitor at 2.65 Angstroms resolution.
Resolution	2.65 Å
Binding residue (original residue number in PDB)	A653 E672 M676 L679 I685 T701 Y703 M704 F762 H764 A783 D784
Binding residue (residue number reindexed from 1)	A39 E58 M62 L65 I71 T87 Y89 M90 F133 H135 A154 D155
Annotation score	1
Binding affinity	BindingDB: IC50=66.2nM

Catalytic site (original residue number in PDB)	D766 R770 N771 D784
Catalytic site (residue number reindexed from 1)	D137 R141 N142 D155
Enzyme Commision number	2.7.10.1: receptor protein-tyrosine kinase.

	Molecular Function
GO:0004672	protein kinase activity
GO:0004713	protein tyrosine kinase activity
GO:0004714	transmembrane receptor protein tyrosine kinase activity
GO:0005524	ATP binding

	Biological Process
GO:0006468	protein phosphorylation
GO:0007169	cell surface receptor protein tyrosine kinase signaling pathway

	Cellular Component
GO:0016020	membrane

PDB	RCSB:5fdx, PDBe:5fdx, PDBj:5fdx
PDBsum	5fdx
PubMed
UniProt	Q08345\|DDR1_HUMAN Epithelial discoidin domain-containing receptor 1 (Gene Name=DDR1)

[Back to BioLiP]

Structure of PDB 5fdx Chain A Binding Site BS01