Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T09185 Target Info
Target Name Epithelial discoidin domain receptor 1 (DDR1)
Synonyms Tyrosine-protein kinase CAK; Tyrosine kinase DDR; TRKE; TRK E; RTK6; Protein-tyrosine kinase RTK-6; Protein-tyrosine kinase 3A; PTK3A; NTRK4; NEP; Mammary carcinoma kinase 10; MCK-10; HGK2; Epithelial discoidin domain-containing receptor 1; EDDR1; Discoidin receptor tyrosine kinase; Cell adhesion kinase; CD167a; CD167 antigen-like family member A
Target Type Patented-recorded Target
Gene Name DDR1
Biochemical Class Kinase
UniProt ID
DDR1_HUMAN
Ligand General Information  Top
Ligand Name Dasatinib Ligand Info
Canonical SMILES CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO
InChI 1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
InChIKey ZBNZXTGUTAYRHI-UHFFFAOYSA-N
PubChem Compound ID 3062316
Drug Binding Sites of Target  Top
PDB ID: 6BSD      DDR1 bound to Dasatinib
Method X-ray diffraction Resolution 2.61 Å Mutation No [1]
PDB Sequence
DFPRSRLRFK
576
EKLGEGQFGE
586
VHLCEVDSPL
613
LVAVKILRPD
623
ATKNARNDFL
633

KEVKIMSRLK
643
DPNIIRLLGV
653
CVQDDPLCMI
663
TDYMENGDLN
673
QFLSAHQLED
683

KAGPTISYPM
705
LLHVAAQIAS
715
GMRYLATLNF
725
VHRDLATRNC
735
LVGENFTIKI
745

ADFGRNLYAG
757
DYYRVQGRAV
767
LPIRWMAWEC
777
ILMGKFTTAS
787
DVWAFGVTLW
797

EVLMLCRAQP
807
FGQLTDEQVI
817
ENAGEFFRDQ
827
GRQVYLSRPP
837
ACPQGLYELM
847

LRCWSRESEQ
857
RPPFSQLHRF
867
LAEDALNT
Residue
Distance (Å)
LEU579
3.138
GLY580
4.690
VAL587
3.644
ALA616
3.270
VAL617
3.908
LYS618
3.461
GLU635
3.597
MET639
3.718
ILE648
3.670
MET662
3.808
ILE663
4.589
THR664
2.831
Residue
Distance (Å)
ASP665
3.294
TYR666
3.328
MET667
2.753
GLU668
3.219
ASN669
4.545
GLY670
3.340
ASP671
4.991
GLN674
4.209
LEU736
3.394
ALA746
3.952
ASP747
3.673
PDB ID: 5BVW      Fragment-based discovery of potent and selective DDR1/2 inhibitors
Method X-ray diffraction Resolution 1.94 Å Mutation No [2]
PDB Sequence
DFPRSRLRFK
613
EKLGEGQFGE
623
VHLCEVDSHP
649
LLVAVKILRP
659
DATKNARNDF
669

LKEVKIMSRL
679
KDPNIIRLLG
689
VCVQDDPLCM
699
ITDYMENGDL
709
NQFLSAHQLE
719

DKPTISYPML
743
LHVAAQIASG
753
MRYLATLNFV
763
HRDLATRNCL
773
VGENFTIKIA
783

DFGLYAGDYY
797
RVQGRAVLPI
807
RWMAWECILM
817
GKFTTASDVW
827
AFGVTLWEVL
837

MLCRAQPFGQ
847
LTDEQVIENA
857
GEFFRDQGRQ
867
VYLSRPPACP
877
QGLYELMLRC
887

WSRESEQRPP
897
FSQLHRFLAE
907
DALN
Residue
Distance (Å)
LEU616
3.611
GLY617
4.951
VAL624
3.733
ALA653
3.336
VAL654
3.984
LYS655
3.545
GLU672
3.708
MET676
3.565
ILE685
3.923
MET699
3.851
ILE700
4.762
THR701
3.086
Residue
Distance (Å)
ASP702
3.418
TYR703
3.518
MET704
2.909
GLU705
3.234
ASN706
4.005
GLY707
3.512
ASP708
4.935
GLN711
4.756
LEU773
3.666
ALA783
3.514
PHE785
3.273
References  Top
REF 1 What Makes a Kinase Promiscuous for Inhibitors?. Cell Chem Biol. 2019 Mar 21;26(3):390-399.e5.
REF 2 Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors. ACS Med Chem Lett. 2015 Jun 4;6(7):798-803.

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