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 2-{3-[(pyridin-3-yl)ethynyl]phenyl}-N-[3-(trifluoromethyl)phenyl]acetamide Ligand Info
Canonical SMILES C1=CC(=CC(=C1)C#CC2=CN=CC=C2)CC(=O)NC3=CC=CC(=C3)C(F)(F)F
InChI 1S/C22H15F3N2O/c23-22(24,25)19-7-2-8-20(14-19)27-21(28)13-18-5-1-4-16(12-18)9-10-17-6-3-11-26-15-17/h1-8,11-12,14-15H,13H2,(H,27,28)
InChIKey NGGVWQHQHPAORG-UHFFFAOYSA-N
PubChem Compound ID 163409959
Drug Binding Sites of Target  Top
PDB ID: 5SAW      DDR1, 2-[3-(2-pyridin-3-ylethynyl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide, 1.601A, P212121, Rfree=22.6%
Method X-ray diffraction Resolution 1.60 Å Mutation No [1]
PDB Sequence
VDFPRSRLRF
612
KEKLGEGQFG
622
EVHLCEVDSP
632
QDLVSLDFPL
642
NVGHPLLVAV
654

KILRPDATKN
664
ARNDFLKEVK
674
IMSRLKDPNI
684
IRLLGVCVQD
694
DPLCMITDYM
704

ENGDLNQFLS
714
AHQLEDPGDP
730
TISYPMLLHV
740
AAQIASGMRY
750
LATLNFVHRD
760

LATRNCLVGE
770
NFTIKIADFG
780
MSRNLYAGDY
790
YRVQGRAVLP
800
IRWMAWECIL
810

MGKFTTASDV
820
WAFGVTLWEV
830
LMLCRAQPFG
840
QLTDEQVIEN
850
AGEFFRDQGR
860

QVYLSRPPAC
870
PQGLYELMLR
880
CWSRESEQRP
890
PFSQLHRFLA
900
E
Residue
Distance (Å)
LEU616
3.777
VAL624
3.987
ALA653
3.423
LYS655
3.711
GLU672
2.693
ILE675
3.663
MET676
3.615
LEU679
3.220
ILE684
3.464
ILE685
3.257
MET699
4.312
THR701
3.492
Residue
Distance (Å)
ASP702
3.498
TYR703
3.871
MET704
2.919
LEU751
4.427
PHE756
3.738
HIS758
3.236
LEU767
3.905
ILE776
3.527
ALA777
3.124
ASP778
2.943
PHE779
3.560
PDB ID: 5SAX      DDR1, 2-[3-(2-pyridin-3-ylethynyl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide, 1.902A, second P212121 form, Rfree=25.4%, second form
Method X-ray diffraction Resolution 1.90 Å Mutation No [2]
PDB Sequence
PRVDFPRSRL
610
RFKEKLGEGQ
620
FGEVHLCEVD
630
SPQDLVSLDF
640
PGHPLLVAVK
655

ILRPDATKNA
665
RNDFLKEVKI
675
MSRLKDPNII
685
RLLGVCVQDD
695
PLCMITDYME
705

NGDLNQFLSA
715
HQLEDKAAEG
725
APGDPTISYP
735
MLLHVAAQIA
745
SGMRYLATLN
755

FVHRDLATRN
765
CLVGENFTIK
775
IADFGMSRNL
785
YAGDYYRVQG
795
RAVLPIRWMA
805

WECILMGKFT
815
TASDVWAFGV
825
TLWEVLMLCR
835
AQPFGQLTDE
845
QVIENAGEFF
855

RDQGRQVYLS
865
RPPACPQGLY
875
ELMLRCWSRE
885
SEQRPPFSQL
895
HRFLAEDALN
905

TV
Residue
Distance (Å)
LEU616
4.021
VAL624
3.985
ALA653
3.531
LYS655
3.593
GLU672
2.854
ILE675
3.933
MET676
3.553
LEU679
3.397
ILE684
3.505
ILE685
3.271
LEU687
4.719
MET699
4.173
Residue
Distance (Å)
THR701
3.587
ASP702
3.503
TYR703
3.923
MET704
2.986
LEU751
4.649
PHE756
3.853
HIS758
3.526
LEU767
3.880
ILE776
3.847
ALA777
3.068
ASP778
2.977
PHE779
3.771
References  Top
REF 1 Crystal Structure of a DDR1 complex
REF 2 Crystal Structure of a DDR1 complex

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