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 N-(2-{3-[(2-aminopyrimidin-5-yl)oxy]phenyl}ethyl)-3-(trifluoromethoxy)benzamide Ligand Info
Canonical SMILES C1=CC(=CC(=C1)OC2=CN=C(N=C2)N)CCNC(=O)C3=CC(=CC=C3)OC(F)(F)F
InChI 1S/C20H17F3N4O3/c21-20(22,23)30-16-6-2-4-14(10-16)18(28)25-8-7-13-3-1-5-15(9-13)29-17-11-26-19(24)27-12-17/h1-6,9-12H,7-8H2,(H,25,28)(H2,24,26,27)
InChIKey JABJAPNNNDHTEK-UHFFFAOYSA-N
PubChem Compound ID 163409958
Drug Binding Sites of Target  Top
PDB ID: 5SAV      DDR1, N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide, 1.760A, P212121, Rfree=23.5%
Method X-ray diffraction Resolution 1.76 Å Mutation No [1]
PDB Sequence
RVDFPRSRLR
611
FKEKLGEGQF
621
GEVHLCEVDS
631
PQDLVHPLLV
652
AVKILRPDAT
662

KNARNDFLKE
672
VKIMSRLKDP
682
NIIRLLGVCV
692
QDDPLCMITD
702
YMENGDLNQF
712

LSAHQLEDKA
722
AEGAPGDPTI
732
SYPMLLHVAA
742
QIASGMRYLA
752
TLNFVHRDLA
762

TRNCLVGENF
772
TIKIADFGMS
782
RNLYAGDYYR
792
VQGRAVLPIR
802
WMAWECILMG
812

KFTTASDVWA
822
FGVTLWEVLM
832
LCRAQPFGQL
842
TDEQVIENAG
852
EFFRDQGRQV
862

YLSRPPACPQ
872
GLYELMLRCW
882
SRESEQRPPF
892
SQLHRFLAED
902
A
Residue
Distance (Å)
LEU616
3.625
VAL624
3.808
ALA653
3.752
VAL654
4.523
LYS655
3.872
GLU672
2.710
ILE675
3.744
MET676
3.602
LEU679
3.514
ILE684
3.258
ILE685
3.289
MET699
3.886
THR701
3.466
Residue
Distance (Å)
ASP702
3.216
TYR703
3.598
MET704
3.020
GLY707
4.652
LEU751
3.677
PHE756
3.847
HIS758
3.258
LEU767
3.408
ILE776
3.630
ALA777
3.167
ASP778
2.828
PHE779
3.642
PDB ID: 5SAY      DDR1, N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide, 2.190A, P1211, Rfree=27.7%
Method X-ray diffraction Resolution 2.19 Å Mutation No [2]
PDB Sequence
RVDFPRSRLR
611
FKEKLGEGQF
621
GEVHLCEVDS
631
PQDLVSHPLL
651
VAVKILRPDA
661

TKNARNDFLK
671
EVKIMSRLKD
681
PNIIRLLGVC
691
VQDDPLCMIT
701
DYMENGDLNQ
711

FLSAHQLEDK
721
AAEGAPGDPT
731
ISYPMLLHVA
741
AQIASGMRYL
751
ATLNFVHRDL
761

ATRNCLVGEN
771
FTIKIADFGM
781
SRNLYAGDYY
791
RVQGRAVLPI
801
RWMAWECILM
811

GKFTTASDVW
821
AFGVTLWEVL
831
MLCRAQPFGQ
841
LTDEQVIENA
851
GEFFRDQGRQ
861

VYLSRPPACP
871
QGLYELMLRC
881
WSRESEQRPP
891
FSQLHRFLAE
901
Residue
Distance (Å)
LEU616
4.427
VAL624
3.856
ALA653
3.781
LYS655
3.825
GLU672
2.891
ILE675
3.904
MET676
3.244
LEU679
3.116
ILE684
3.732
ILE685
3.532
MET699
3.688
THR701
3.467
Residue
Distance (Å)
ASP702
3.387
TYR703
3.423
MET704
3.067
GLY707
4.191
LEU751
3.828
PHE756
3.696
HIS758
3.362
LEU767
3.880
ILE776
3.914
ALA777
3.105
ASP778
3.047
PHE779
3.610
References  Top
REF 1 Crystal Structure of a DDR1 complex
REF 2 Crystal Structure of a DDR1 complex

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