Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Dasatinib | Ligand Info | |||||
| Structure Description | Fragment-based discovery of potent and selective DDR1/2 inhibitors | PDB:5BVW | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [1] |
| PDB Sequence |
DFPRSRLRFK
613 EKLGEGQFGE623 VHLCEVDSHP649 LLVAVKILRP659 DATKNARNDF669 LKEVKIMSRL 679 KDPNIIRLLG689 VCVQDDPLCM699 ITDYMENGDL709 NQFLSAHQLE719 DKPTISYPML 743 LHVAAQIASG753 MRYLATLNFV763 HRDLATRNCL773 VGENFTIKIA783 DFGLYAGDYY 797 RVQGRAVLPI807 RWMAWECILM817 GKFTTASDVW827 AFGVTLWEVL837 MLCRAQPFGQ 847 LTDEQVIENA857 GEFFRDQGRQ867 VYLSRPPACP877 QGLYELMLRC887 WSRESEQRPP 897 FSQLHRFLAE907 DALN
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|
|
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
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Imatinib | Ligand Info | |||||
| Structure Description | Crystal structure of the human DDR1 kinase domain in complex with imatinib | PDB:4BKJ | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [2] |
| PDB Sequence |
MPRVDFPRSR
609 LRFKEKLGEG619 QFGEVHLCEV629 DSPQDLVSLD639 FPLNVRKGHP649 LLVAVKILRP 659 DATKNARNDF669 LKEVKIMSRL679 KDPNIIRLLG689 VCVQDDPLCM699 ITDYMENGDL 709 NQFLSAHQLE719 DPTISYPMLL744 HVAAQIASGM754 RYLATLNFVH764 RDLATRNCLV 774 GENFTIKIAD784 FGMSRNLYAG794 DYYRAVLPIR808 WMAWECILMG818 KFTTASDVWA 828 FGVTLWEVLM838 LCRAQPFGQL848 TDEQVIENAG858 EFFRDQGRQV868 YLSRPPACPQ 878 GLYELMLRCW888 SRESEQRPPF898 SQLHRFLAED908 ALNTV
|
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|
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LEU616
4.446
VAL624
3.614
ALA653
3.469
VAL654
3.953
LYS655
3.485
GLU672
2.918
ILE675
3.844
MET676
3.487
LEU679
3.922
ILE685
3.445
MET699
3.756
ILE700
4.744
THR701
2.860
ASP702
4.014
|
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| Ligand Name: Ponatinib | Ligand Info | |||||
| Structure Description | Structure of the DDR1 kinase domain in complex with ponatinib | PDB:3ZOS | ||||
| Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | No | [2] |
| PDB Sequence |
RVDFPRSRLR
611 FKEKLGEGQF621 GEVHLCEVDS631 PQDLVSLDFP641 LNVRKGHPLL651 VAVKILRPDA 661 TKNARNDFLK671 EVKIMSRLKD681 PNIIRLLGVC691 VQDDPLCMIT701 DYMENGDLNQ 711 FLSAHQLEDA732 AQGPTISYPM742 LLHVAAQIAS752 GMRYLATLNF762 VHRDLATRNC 772 LVGENFTIKI782 ADFGMSRNLY792 AGDYYRVQGR802 AVLPIRWMAW812 ECILMGKFTT 822 ASDVWAFGVT832 LWEVLMLCRA842 QPFGQLTDEQ852 VIENAGEFFR862 DQGRQVYLSR 872 PPACPQGLYE882 LMLRCWSRES892 EQRPPFSQLH902 RFLAEDALNT912 V |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0LI or .0LI2 or .0LI3 or :30LI;style chemicals stick;color identity;select .A:616 or .A:624 or .A:653 or .A:654 or .A:655 or .A:672 or .A:675 or .A:676 or .A:679 or .A:684 or .A:685 or .A:699 or .A:701 or .A:702 or .A:703 or .A:704 or .A:707 or .A:708 or .A:757 or .A:762 or .A:763 or .A:764 or .A:765 or .A:773 or .A:782 or .A:783 or .A:784 or .A:785 or .A:789 or .A:799 or .A:800 or .A:803 or .A:805 or .A:814 or .A:815 or .A:816 or .A:817 or .A:818 or .A:820 or .A:854 or .A:861; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU616
3.942
VAL624
4.147
ALA653
3.427
VAL654
3.870
LYS655
3.288
GLU672
3.020
ILE675
3.858
MET676
3.457
LEU679
3.118
ILE684
3.675
ILE685
3.545
MET699
3.829
THR701
3.661
ASP702
3.440
TYR703
3.523
MET704
3.072
GLY707
4.199
ASP708
4.881
LEU757
3.570
PHE762
3.971
VAL763
2.771
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| Ligand Name: VX-680 | Ligand Info | |||||
| Structure Description | DDR1 bound to VX-680 | PDB:6BRJ | ||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | No | [3] |
| PDB Sequence |
FPRSRLRFKE
577 KLGEGQFGEV587 HLCEVLLVAV617 KILRPDATKN627 ARNDFLKEVK637 IMSRLKDPNI 647 IRLLGVCVQD657 DPLCMITDYM667 ENGDLNQFLS677 AHQLEDPTIS702 YPMLLHVAAQ 712 IASGMRYLAT722 LNFVHRDLAT732 RNCLVGENFT742 IKIADFGMSR752 NLYAGDYYRV 762 QGRAVLPIRW772 MAWECILMGK782 FTTASDVWAF792 GVTLWEVLML802 CRAQPFGQLT 812 DEQVIENAGE822 FFRDQGRQVY832 LSRPPACPQG842 LYELMLRCWS852 RESEQRPPFS 862 QLHRFLAEDA872 LNTV
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VX6 or .VX62 or .VX63 or :3VX6;style chemicals stick;color identity;select .A:579 or .A:580 or .A:587 or .A:616 or .A:664 or .A:665 or .A:666 or .A:667 or .A:668 or .A:669 or .A:670 or .A:671 or .A:733 or .A:734 or .A:736 or .A:746 or .A:748 or .A:749 or .A:750 or .A:752; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU579
3.509
GLY580
4.136
VAL587
3.874
ALA616
3.465
THR664
4.512
ASP665
3.062
TYR666
3.661
MET667
2.771
GLU668
2.943
ASN669
4.507
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| Ligand Name: (4~{s})-4-Methyl-~{n}-[3-[(4-Methylpiperazin-1-Yl)methyl]-5-(Trifluoromethyl)phenyl]-2-Pyrimidin-5-Yl-3,4-Dihydro-1~{h}-Isoquinoline-7-Carboxamide | Ligand Info | |||||
| Structure Description | Structure of DDR1 receptor tyrosine kinase in complex with D2099 inhibitor at 2.25 Angstroms resolution. | PDB:5FDP | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [4] |
| PDB Sequence |
DFPRSRLRFK
613 EKLGEGQFGE623 VHLCEVDSPQ633 DHPLLVAVKI656 LRPDATKNAR666 NDFLKEVKIM 676 SRLKDPNIIR686 LLGVCVQDDP696 LCMITDYMEN706 GDLNQFLSAH716 QLEDKAAGPT 737 ISYPMLLHVA747 AQIASGMRYL757 ATLNFVHRDL767 ATRNCLVGEN777 FTIKIADFGM 787 SRNLYAGDYY797 RVQGRAVLPI807 RWMAWECILM817 GKFTTASDVW827 AFGVTLWEVL 837 MLCRAQPFGQ847 LTDEQVIENA857 GEFFRDQGRQ867 VYLSRPPACP877 QGLYELMLRC 887 WSRESEQRPP897 FSQLHRFLAE907 DALNT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5WR or .5WR2 or .5WR3 or :35WR;style chemicals stick;color identity;select .A:616 or .A:624 or .A:653 or .A:654 or .A:655 or .A:672 or .A:675 or .A:676 or .A:679 or .A:684 or .A:685 or .A:699 or .A:701 or .A:702 or .A:703 or .A:704 or .A:757 or .A:762 or .A:764 or .A:765 or .A:773 or .A:782 or .A:783 or .A:784 or .A:785 or .A:786; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU616
4.138
VAL624
3.811
ALA653
3.687
VAL654
4.251
LYS655
3.571
GLU672
2.956
ILE675
4.031
MET676
3.275
LEU679
3.300
ILE684
3.861
ILE685
3.383
MET699
3.523
THR701
3.423
|
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| Ligand 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 | Ligand Info | |||||
| Structure Description | Structure of DDR1 receptor tyrosine kinase in complex with D2164 inhibitor at 2.65 Angstroms resolution. | PDB:5FDX | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [5] |
| PDB Sequence |
DFPRSRLRFK
613 EKLGEGQFGE623 VHLCEVDSPQ633 DLVHPLLVAV654 KILRPDATKN664 ARNDFLKEVK 674 IMSRLKDPNI684 IRLLGVCVQD694 DPLCMITDYM704 ENGDLNQFLS714 AHQLEGPTIS 739 YPMLLHVAAQ749 IASGMRYLAT759 LNFVHRDLAT769 RNCLVGENFT779 IKIADFGMSR 789 NLYAGDYYRV799 QGRAVLPIRW809 MAWECILMGK819 FTTASDVWAF829 GVTLWEVLML 839 CRAQPFGQLT849 DEQVIENAGE859 FFRDQGRQVY869 LSRPPACPQG879 LYELMLRCWS 889 RESEQRPPFS899 QLHRFLAEDA909
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5X1 or .5X12 or .5X13 or :35X1;style chemicals stick;color identity;select .A:616 or .A:624 or .A:653 or .A:654 or .A:655 or .A:672 or .A:675 or .A:676 or .A:679 or .A:684 or .A:685 or .A:699 or .A:701 or .A:702 or .A:703 or .A:704 or .A:757 or .A:762 or .A:764 or .A:773 or .A:782 or .A:783 or .A:784 or .A:785 or .A:786; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU616
4.496
VAL624
3.777
ALA653
3.411
VAL654
3.910
LYS655
3.620
GLU672
3.173
ILE675
3.796
MET676
3.559
LEU679
3.150
ILE684
3.502
ILE685
3.158
MET699
3.734
THR701
3.496
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| Ligand Name: N-(5-{(1s)-1-[(5-Fluoro-1,3-Benzoxazol-2-Yl)amino]ethyl}-2-Methylphenyl)imidazo[1,2-A]pyridine-3-Carboxamide | Ligand Info | |||||
| Structure Description | Fragment-based discovery of potent and selective DDR1/2 inhibitors | PDB:5BVO | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [1] |
| PDB Sequence |
DFPRSRLRFK
613 EKLGEFGEVH625 LCEVDSHPLL651 VAVKILRPDA661 TKNARNDFLK671 EVKIMSRLKD 681 PNIIRLLGVC691 VQDDPLCMIT701 DYMENGDLNQ711 FLSAHQLEDK721 PTISYPMLLH 745 VAAQIASGMR755 YLATLNFVHR765 DLATRNCLVG775 ENFTIKIADF785 GMSRNLYAGD 795 YYRVQGRAVL805 PIRWMAWECI815 LMGKFTTASD825 VWAFGVTLWE835 VLMLCRAQPF 845 GQLTDEQVIE855 NAGEFFRDQG865 RQVYLSRPPA875 CPQGLYELML885 RCWSRESEQR 895 PPFSQLHRFL905 AEDALN
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4VE or .4VE2 or .4VE3 or :34VE;style chemicals stick;color identity;select .A:616 or .A:617 or .A:624 or .A:653 or .A:654 or .A:655 or .A:672 or .A:675 or .A:676 or .A:679 or .A:684 or .A:685 or .A:699 or .A:700 or .A:701 or .A:702 or .A:703 or .A:704 or .A:705 or .A:707 or .A:757 or .A:762 or .A:764 or .A:773 or .A:782 or .A:783 or .A:784 or .A:785; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU616
3.828
GLY617
4.952
VAL624
3.424
ALA653
2.927
VAL654
3.439
LYS655
3.011
GLU672
2.212
ILE675
3.104
MET676
3.224
LEU679
3.431
ILE684
4.626
ILE685
3.414
MET699
2.844
ILE700
4.008
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| Ligand Name: N-[5-({[(3-Fluorophenyl)carbamoyl]amino}methyl)-2-Methylphenyl]imidazo[1,2-A]pyridine-3-Carboxamide | Ligand Info | |||||
| Structure Description | Fragment-based discovery of potent and selective DDR1/2 inhibitors | PDB:5BVN | ||||
| Method | X-ray diffraction | Resolution | 2.21 Å | Mutation | No | [1] |
| PDB Sequence |
DFPRSRLRFK
613 EKLGEGQFGE623 VHLCEVDSHP649 LLVAVKILRP659 DATKNARNDF669 LKEVKIMSRL 679 KDPNIIRLLG689 VCVQDDPLCM699 ITDYMENGDL709 NQFLSAHQLE719 DKPTISYPML 743 LHVAAQIASG753 MRYLATLNFV763 HRDLATRNCL773 VGENFTIKIA783 DFGMSRNLYA 793 GDYYRVQGRA803 VLPIRWMAWE813 CILMGKFTTA823 SDVWAFGVTL833 WEVLMLCRAQ 843 PFGQLTDEQV853 IENAGEFFRD863 QGRQVYLSRP873 PACPQGLYEL883 MLRCWSRESE 893 QRPPFSQLHR903 FLAEDALN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4VD or .4VD2 or .4VD3 or :34VD;style chemicals stick;color identity;select .A:616 or .A:617 or .A:624 or .A:653 or .A:654 or .A:655 or .A:672 or .A:675 or .A:676 or .A:679 or .A:684 or .A:685 or .A:699 or .A:700 or .A:701 or .A:702 or .A:703 or .A:704 or .A:705 or .A:706 or .A:707 or .A:708 or .A:757 or .A:762 or .A:764 or .A:773 or .A:782 or .A:783 or .A:784 or .A:785; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU616
3.694
GLY617
4.561
VAL624
3.041
ALA653
2.841
VAL654
3.236
LYS655
2.947
GLU672
1.982
ILE675
3.311
MET676
2.950
LEU679
3.504
ILE684
3.793
ILE685
2.934
MET699
2.938
ILE700
4.134
THR701
2.321
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| Ligand Name: 1-(2-Chlorophenyl)-3-(pyridin-3-ylmethyl)urea | Ligand Info | |||||
| Structure Description | Fragment-based discovery of potent and selective DDR1/2 inhibitors | PDB:5BVK | ||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | No | [1] |
| PDB Sequence |
DFPRSRLRFK
613 EKLGEGQFGE623 VHLCEVDSHP649 LLVAVKILRP659 DATKNARNDF669 LKEVKIMSRL 679 KDPNIIRLLG689 VCVQDDPLCM699 ITDYMENGDL709 NQFLSAHQLE719 DKPTISYPML 743 LHVAAQIASG753 MRYLATLNFV763 HRDLATRNCL773 VGENFTIKIA783 DFGMSRNLYA 793 GDYYRVQGRA803 VLPIRWMAWE813 CILMGKFTTA823 SDVWAFGVTL833 WEVLMLCRAQ 843 PFGQLTDEQV853 IENAGEFFRD863 QGRQVYLSRP873 PACPQGLYEL883 MLRCWSRESE 893 QRPPFSQLHR903 FLAEDALN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4VC or .4VC2 or .4VC3 or :34VC;style chemicals stick;color identity;select .A:624 or .A:653 or .A:654 or .A:655 or .A:672 or .A:675 or .A:676 or .A:679 or .A:684 or .A:685 or .A:687 or .A:699 or .A:700 or .A:701 or .A:757 or .A:762 or .A:764 or .A:782 or .A:783 or .A:784 or .A:785 or .A:786; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL624
3.966
ALA653
3.709
VAL654
4.655
LYS655
3.509
GLU672
1.752
ILE675
3.569
MET676
2.805
LEU679
3.417
ILE684
4.184
ILE685
2.903
LEU687
4.455
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| Ligand Name: Ddr1-IN-4 | Ligand Info | |||||
| Structure Description | DDR1, 2-[4-bromo-2-oxo-1'-(1H-pyrazolo[4,3-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide, 1.291A, P212121, Rfree=17.4% | PDB:6FEX | ||||
| Method | X-ray diffraction | Resolution | 1.29 Å | Mutation | No | [6] |
| PDB Sequence |
RVDFPRSRLR
611 FKEKLGEGQF621 GEVHLCEVDS631 PQDLVFPLNV644 RKGHPLLVAV654 KILRPDATKN 664 ARNDFLKEVK674 IMSRLKDPNI684 IRLLGVCVQD694 DPLCMITDYM704 ENGDLNQFLS 714 AHQLEDPTIS739 YPMLLHVAAQ749 IASGMRYLAT759 LNFVHRDLAT769 RNCLVGENFT 779 IKIADFGMSR789 NLYAGDYYRV799 QGRAVLPIRW809 MAWECILMGK819 FTTASDVWAF 829 GVTLWEVLML839 CRAQPFGQLT849 DEQVIENAGE859 FFRDQGRQVY869 LSRPPACPQG 879 LYELMLRCWS889 RESEQRPPFS899 QLHRFLAED
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D6Z or .D6Z2 or .D6Z3 or :3D6Z;style chemicals stick;color identity;select .A:616 or .A:617 or .A:624 or .A:653 or .A:654 or .A:655 or .A:672 or .A:675 or .A:676 or .A:679 or .A:684 or .A:685 or .A:687 or .A:699 or .A:700 or .A:701 or .A:702 or .A:703 or .A:704 or .A:705 or .A:707 or .A:708 or .A:757 or .A:762 or .A:764 or .A:773 or .A:782 or .A:783 or .A:784 or .A:785; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU616
3.031
GLY617
3.849
VAL624
2.550
ALA653
2.669
VAL654
4.272
LYS655
2.316
GLU672
2.470
ILE675
4.419
MET676
2.543
LEU679
2.555
ILE684
3.091
ILE685
2.705
LEU687
2.741
MET699
2.508
ILE700
4.021
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| Ligand Name: 2-[8-(2~{H}-indazol-5-ylcarbonyl)-4-oxidanylidene-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-~{N}-methyl-ethanamide | Ligand Info | |||||
| Structure Description | DDR1, 2-[8-(1H-indazole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide, 1.440A, P1211, Rfree=24.1% | PDB:6FEW | ||||
| Method | X-ray diffraction | Resolution | 1.44 Å | Mutation | No | [6] |
| PDB Sequence |
VDFPRSRLRF
612 KEKLGEGQFG622 EVHLCEVDSP632 QDLVSVRKGH648 PLLVAVKILR658 PDATKNARND 668 FLKEVKIMSR678 LKDPNIIRLL688 GVCVQDDPLC698 MITDYMENGD708 LNQFLSAHQL 718 EDKAAPTISY740 PMLLHVAAQI750 ASGMRYLATL760 NFVHRDLATR770 NCLVGENFTI 780 KIADFGMSRN790 LYAGDYYRVQ800 GRAVLPIRWM810 AWECILMGKF820 TTASDVWAFG 830 VTLWEVLMLC840 RAQPFGQLTD850 EQVIENAGEF860 FRDQGRQVYL870 SRPPACPQGL 880 YELMLRCWSR890 ESEQRPPFSQ900 LHRFLAEDAL910 N
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D6W or .D6W2 or .D6W3 or :3D6W;style chemicals stick;color identity;select .A:616 or .A:617 or .A:624 or .A:653 or .A:654 or .A:655 or .A:672 or .A:676 or .A:679 or .A:684 or .A:685 or .A:687 or .A:699 or .A:700 or .A:701 or .A:702 or .A:703 or .A:704 or .A:773 or .A:782 or .A:783 or .A:784 or .A:785; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU616
4.087
GLY617
4.706
VAL624
3.324
ALA653
3.460
VAL654
3.955
LYS655
3.446
GLU672
3.169
MET676
3.267
LEU679
3.975
ILE684
4.599
ILE685
3.651
LEU687
4.754
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide | Ligand Info | |||||
| Structure Description | DDR1, 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide, 1.530A, P212121, Rfree=21.4% | PDB:5SB1 | ||||
| Method | X-ray diffraction | Resolution | 1.53 Å | Mutation | No | [7] |
| PDB Sequence |
DFPRSRLRFK
613 EKLGEGQFGE623 VHLCEVDSPQ633 PLLVAVKILR658 PDATKNARND668 FLKEVKIMSR 678 LKDPNIIRLL688 GVCVQDDPLC698 MITDYMENGD708 LNQFLSAHQL718 EDKAADPTIS 733 YPMLLHVAAQ743 IASGMRYLAT753 LNFVHRDLAT763 RNCLVGENFT773 IKIADFGMSR 783 NLYAGDYYRV793 QGRAVLPIRW803 MAWECILMGK813 FTTASDVWAF823 GVTLWEVLML 833 CRAQPFGQLT843 DEQVIENAGE853 FFRDQGRQVY863 LSRPPACPQG873 LYELMLRCWS 883 RESEQRPPFS893 QLHRFLAEDA903 LNTV
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1JI or .1JI2 or .1JI3 or :31JI;style chemicals stick;color identity;select .A:616 or .A:624 or .A:653 or .A:654 or .A:655 or .A:672 or .A:675 or .A:676 or .A:679 or .A:684 or .A:685 or .A:699 or .A:701 or .A:702 or .A:703 or .A:704 or .A:705 or .A:707 or .A:708 or .A:751 or .A:756 or .A:758 or .A:767 or .A:776 or .A:777 or .A:778 or .A:779; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU616
3.965
VAL624
3.835
ALA653
3.528
VAL654
4.180
LYS655
3.813
GLU672
2.883
ILE675
3.936
MET676
3.469
LEU679
3.645
ILE684
3.833
ILE685
3.647
MET699
3.880
THR701
3.312
ASP702
3.626
|
|||||
| Ligand Name: 2-{3-[(pyridin-3-yl)ethynyl]phenyl}-N-[3-(trifluoromethyl)phenyl]acetamide | Ligand Info | |||||
| Structure Description | DDR1, 2-[3-(2-pyridin-3-ylethynyl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide, 1.601A, P212121, Rfree=22.6% | PDB:5SAW | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [8] |
| PDB Sequence |
VDFPRSRLRF
612 KEKLGEGQFG622 EVHLCEVDSP632 QDLVSLDFPL642 NVGHPLLVAV654 KILRPDATKN 664 ARNDFLKEVK674 IMSRLKDPNI684 IRLLGVCVQD694 DPLCMITDYM704 ENGDLNQFLS 714 AHQLEDPGDP730 TISYPMLLHV740 AAQIASGMRY750 LATLNFVHRD760 LATRNCLVGE 770 NFTIKIADFG780 MSRNLYAGDY790 YRVQGRAVLP800 IRWMAWECIL810 MGKFTTASDV 820 WAFGVTLWEV830 LMLCRAQPFG840 QLTDEQVIEN850 AGEFFRDQGR860 QVYLSRPPAC 870 PQGLYELMLR880 CWSRESEQRP890 PFSQLHRFLA900 E
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1IM or .1IM2 or .1IM3 or :31IM;style chemicals stick;color identity;select .A:616 or .A:624 or .A:653 or .A:655 or .A:672 or .A:675 or .A:676 or .A:679 or .A:684 or .A:685 or .A:699 or .A:701 or .A:702 or .A:703 or .A:704 or .A:751 or .A:756 or .A:758 or .A:767 or .A:776 or .A:777 or .A:778 or .A:779; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide | Ligand Info | |||||
| Structure Description | DDR1, 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide, 1.600A, P212121, Rfree=23.2% | PDB:5SB2 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [9] |
| PDB Sequence |
VDFPRSRLRF
612 KEKLGEGQFG622 EVHLCEVDSV644 RKGHPLLVAV654 KILRPDATKN664 ARNDFLKEVK 674 IMSRLKDPNI684 IRLLGVCVQD694 DPLCMITDYM704 ENGDLNQFLS714 AHQLEDKADP 730 TISYPMLLHV740 AAQIASGMRY750 LATLNFVHRD760 LATRNCLVGE770 NFTIKIADFG 780 MSRNLYAGDY790 YRVQGRAVLP800 IRWMAWECIL810 MGKFTTASDV820 WAFGVTLWEV 830 LMLCRAQPFG840 QLTDEQVIEN850 AGEFFRDQGR860 QVYLSRPPAC870 PQGLYELMLR 880 CWSRESEQRP890 PFSQLHRFLA900 EDALNT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1K2 or .1K22 or .1K23 or :31K2;style chemicals stick;color identity;select .A:616 or .A:624 or .A:653 or .A:654 or .A:655 or .A:672 or .A:675 or .A:676 or .A:679 or .A:684 or .A:685 or .A:699 or .A:700 or .A:701 or .A:702 or .A:703 or .A:704 or .A:707 or .A:708 or .A:751 or .A:756 or .A:758 or .A:767 or .A:776 or .A:777 or .A:778 or .A:779; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU616
3.764
VAL624
3.865
ALA653
3.440
VAL654
4.789
LYS655
3.652
GLU672
3.038
ILE675
4.560
MET676
3.514
LEU679
3.709
ILE684
4.090
ILE685
3.323
MET699
3.485
ILE700
4.354
THR701
3.512
|
|||||
| Ligand Name: 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1~{H}-indazol-5-ylcarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one | Ligand Info | |||||
| Structure Description | DDR1, 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1H-indazole-5-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one, 1.670A, P1211, Rfree=22.8% | PDB:6FIN | ||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | No | [6] |
| PDB Sequence |
VDFPRSRLRF
612 KEKLGEGQFG622 EVHLCEVDSP632 QDLVSPLNVR645 KGHPLLVAVK655 ILRPDATKNA 665 RNDFLKEVKI675 MSRLKDPNII685 RLLGVCVQDD695 PLCMITDYME705 NGDLNQFLSA 715 HQLEDKAAPT737 ISYPMLLHVA747 AQIASGMRYL757 ATLNFVHRDL767 ATRNCLVGEN 777 FTIKIADFGM787 SRNLYAGDYY797 RVQGRAVLPI807 RWMAWECILM817 GKFTTASDVW 827 AFGVTLWEVL837 MLCRAQPFGQ847 LTDEQVIENA857 GEFFRDQGRQ867 VYLSRPPACP 877 QGLYELMLRC887 WSRESEQRPP897 FSQLHRFLAE907 DALN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DJQ or .DJQ2 or .DJQ3 or :3DJQ;style chemicals stick;color identity;select .A:616 or .A:617 or .A:624 or .A:653 or .A:654 or .A:655 or .A:672 or .A:676 or .A:679 or .A:684 or .A:685 or .A:687 or .A:699 or .A:700 or .A:701 or .A:702 or .A:703 or .A:704 or .A:707 or .A:757 or .A:762 or .A:764 or .A:773 or .A:782 or .A:783 or .A:784 or .A:785; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU616
3.958
GLY617
4.534
VAL624
3.419
ALA653
3.485
VAL654
4.068
LYS655
3.527
GLU672
3.303
MET676
3.958
LEU679
3.607
ILE684
3.853
ILE685
3.172
LEU687
4.816
MET699
3.381
ILE700
4.057
|
|||||
| Ligand Name: N-(2-{3-[(2-aminopyrimidin-5-yl)oxy]phenyl}ethyl)-3-(trifluoromethoxy)benzamide | Ligand Info | |||||
| Structure Description | DDR1, N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide, 1.760A, P212121, Rfree=23.5% | PDB:5SAV | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [10] |
| PDB Sequence |
RVDFPRSRLR
611 FKEKLGEGQF621 GEVHLCEVDS631 PQDLVHPLLV652 AVKILRPDAT662 KNARNDFLKE 672 VKIMSRLKDP682 NIIRLLGVCV692 QDDPLCMITD702 YMENGDLNQF712 LSAHQLEDKA 722 AEGAPGDPTI732 SYPMLLHVAA742 QIASGMRYLA752 TLNFVHRDLA762 TRNCLVGENF 772 TIKIADFGMS782 RNLYAGDYYR792 VQGRAVLPIR802 WMAWECILMG812 KFTTASDVWA 822 FGVTLWEVLM832 LCRAQPFGQL842 TDEQVIENAG852 EFFRDQGRQV862 YLSRPPACPQ 872 GLYELMLRCW882 SRESEQRPPF892 SQLHRFLAED902 A
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1IJ or .1IJ2 or .1IJ3 or :31IJ;style chemicals stick;color identity;select .A:616 or .A:624 or .A:653 or .A:654 or .A:655 or .A:672 or .A:675 or .A:676 or .A:679 or .A:684 or .A:685 or .A:699 or .A:701 or .A:702 or .A:703 or .A:704 or .A:707 or .A:751 or .A:756 or .A:758 or .A:767 or .A:776 or .A:777 or .A:778 or .A:779; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1-(1~{H}-indazol-5-ylcarbonyl)-5'-methoxy-1'-[2-oxidanylidene-2-[(2~{S})-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one | Ligand Info | |||||
| Structure Description | DDR1, 1-(1H-indazole-5-carbonyl)-5'-methoxy-1'-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one, 1.790A, P212121, Rfree=23.8% | PDB:6FIQ | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [6] |
| PDB Sequence |
PRVDFPRSRL
610 RFKEKLGEGQ620 FGEVHLCEVD630 SPQDPLLVAV654 KILRPDATKN664 ARNDFLKEVK 674 IMSRLKDPNI684 IRLLGVCVQD694 DPLCMITDYM704 ENGDLNQFLS714 AHQLEDKAAE 724 GAPGDPTISY734 PMLLHVAAQI744 ASGMRYLATL754 NFVHRDLATR764 NCLVGENFTI 774 KIADFGMSRN784 LYAGDYYRVQ794 GRAVLPIRWM804 AWECILMGKF814 TTASDVWAFG 824 VTLWEVLMLC834 RAQPFGQLTD844 EQVIENAGEF854 FRDQGRQVYL864 SRPPACPQGL 874 YELMLRCWSR884 ESEQRPPFSQ894 LHRFLAEDAL904 NTV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DJW or .DJW2 or .DJW3 or :3DJW;style chemicals stick;color identity;select .A:616 or .A:617 or .A:624 or .A:653 or .A:654 or .A:655 or .A:672 or .A:675 or .A:676 or .A:679 or .A:684 or .A:685 or .A:687 or .A:699 or .A:700 or .A:701 or .A:702 or .A:703 or .A:704 or .A:707 or .A:751 or .A:756 or .A:758 or .A:767 or .A:776 or .A:777 or .A:778 or .A:779; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU616
4.035
GLY617
4.100
VAL624
3.464
ALA653
3.495
VAL654
4.362
LYS655
3.604
GLU672
3.413
ILE675
3.854
MET676
3.494
LEU679
3.554
ILE684
4.025
ILE685
3.790
LEU687
4.373
MET699
3.405
|
|||||
| Ligand Name: 2-chloro-5-{3-chloro-4-[(2-hydroxyethyl)amino]benzamido}-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide | Ligand Info | |||||
| Structure Description | DDR1, 3-chloro-N-[4-chloro-3-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-4-(2-hydroxyethylamino)benzamide, 1.802A, P212121, Rfree=22.2% | PDB:5SAZ | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [11] |
| PDB Sequence |
VDFPRSRLRF
612 KEKLGEGQFG622 EVHLCEVDSP632 QDLVSHPLLV652 AVKILRPDAT662 KNARNDFLKE 672 VKIMSRLKDP682 NIIRLLGVCV692 QDDPLCMITD702 YMENGDLNQF712 LSAHQLEDKA 722 ADPTISYPML737 LHVAAQIASG747 MRYLATLNFV757 HRDLATRNCL767 VGENFTIKIA 777 DFGMSRNLYA787 GDYYRVQGRA797 VLPIRWMAWE807 CILMGKFTTA817 SDVWAFGVTL 827 WEVLMLCRAQ837 PFGQLTDEQV847 IENAGEFFRD857 QGRQVYLSRP867 PACPQGLYEL 877 MLRCWSRESE887 QRPPFSQLHR897 FLAEDALNTV907
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1IW or .1IW2 or .1IW3 or :31IW;style chemicals stick;color identity;select .A:616 or .A:624 or .A:653 or .A:654 or .A:655 or .A:672 or .A:675 or .A:676 or .A:679 or .A:685 or .A:699 or .A:701 or .A:702 or .A:703 or .A:704 or .A:705 or .A:707 or .A:708 or .A:756 or .A:757 or .A:758 or .A:759 or .A:767 or .A:777 or .A:778 or .A:779; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU616
3.858
VAL624
3.767
ALA653
3.409
VAL654
3.840
LYS655
3.448
GLU672
2.884
ILE675
4.063
MET676
3.565
LEU679
3.903
ILE685
3.525
MET699
4.023
THR701
3.191
ASP702
3.218
|
|||||
| Ligand Name: 3-[(6-aminopyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide | Ligand Info | |||||
| Structure Description | DDR1, 3-[2-(6-aminopyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide, 1.800A, P212121, Rfree=23.1% | PDB:5SAU | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [12] |
| PDB Sequence |
DFPRSRLRFK
613 EKLGEGQFGE623 VHLCEVDSPP649 LLVAVKILRP659 DATKNARNDF669 LKEVKIMSRL 679 KDPNIIRLLG689 VCVQDDPLCM699 ITDYMENGDL709 NQFLSAHQLE719 DKAAEGAPGD 729 PTISYPMLLH739 VAAQIASGMR749 YLATLNFVHR759 DLATRNCLVG769 ENFTIKIADF 779 GMSRNLYAGD789 YYRVQGRAVL799 PIRWMAWECI809 LMGKFTTASD819 VWAFGVTLWE 829 VLMLCRAQPF839 GQLTDEQVIE849 NAGEFFRDQG859 RQVYLSRPPA869 CPQGLYELML 879 RCWSRESEQR889 PPFSQLHRFL899 AEDALNT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1IF or .1IF2 or .1IF3 or :31IF;style chemicals stick;color identity;select .A:616 or .A:620 or .A:624 or .A:653 or .A:655 or .A:672 or .A:675 or .A:676 or .A:679 or .A:684 or .A:685 or .A:699 or .A:701 or .A:702 or .A:703 or .A:704 or .A:705 or .A:707 or .A:751 or .A:756 or .A:758 or .A:767 or .A:776 or .A:777 or .A:778 or .A:779; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU616
3.820
GLN620
4.892
VAL624
3.900
ALA653
3.659
LYS655
3.541
GLU672
2.963
ILE675
4.129
MET676
3.721
LEU679
3.209
ILE684
3.773
ILE685
3.378
MET699
4.059
THR701
3.795
|
|||||
| Ligand Name: N-{[(1R,2S)-2-{2-[(pyridin-3-yl)oxy]ethyl}cyclohexyl]methyl}-3-(trifluoromethoxy)benzamide | Ligand Info | |||||
| Structure Description | DDR1, N-[[2-(2-pyridin-3-yloxyethyl)cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide, 1.970A, P212121, Rfree=25.6% | PDB:5SB0 | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | No | [13] |
| PDB Sequence |
DFPRSRLRFK
613 EKLGEGQFGE623 VHLCEVDSPQ633 PLLVAVKILR658 PDATKNARND668 FLKEVKIMSR 678 LKDPNIIRLL688 GVCVQDDPLC698 MITDYMENGD708 LNQFLSAHQL718 EDKAADPTIS 733 YPMLLHVAAQ743 IASGMRYLAT753 LNFVHRDLAT763 RNCLVGENFT773 IKIADFGMSR 783 NLYAGDYYRV793 QGRAVLPIRW803 MAWECILMGK813 FTTASDVWAF823 GVTLWEVLML 833 CRAQPFGQLT843 DEQVIENAGE853 FFRDQGRQVY863 LSRPPACPQG873 LYELMLRCWS 883 RESEQRPPFS893 QLHRFLAEDA903 LNTV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1IZ or .1IZ2 or .1IZ3 or :31IZ;style chemicals stick;color identity;select .A:616 or .A:624 or .A:653 or .A:654 or .A:655 or .A:672 or .A:675 or .A:676 or .A:679 or .A:684 or .A:685 or .A:699 or .A:701 or .A:702 or .A:703 or .A:704 or .A:751 or .A:756 or .A:758 or .A:767 or .A:776 or .A:777 or .A:778 or .A:779; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU616
3.963
VAL624
4.252
ALA653
3.742
VAL654
4.773
LYS655
3.719
GLU672
2.911
ILE675
3.813
MET676
3.765
LEU679
3.123
ILE684
3.990
ILE685
3.773
MET699
4.098
|
|||||
| Ligand Name: 2-[1'-(1~{H}-indazol-5-ylcarbonyl)-4-methyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide | Ligand Info | |||||
| Structure Description | DDR1, 2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide, 1.990A, P6522, Rfree=27.7% | PDB:6FIO | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [6] |
| PDB Sequence |
DGPPRVDFPR
607 SRLRFKEKLG617 EGQFGEVHLC627 EVDSPQDLVS637 LDFPLNVRKG647 HPLLVAVKIL 657 RPDATKNARN667 DFLKEVKIMS677 RLKDPNIIRL687 LGVCVQDDPL697 CMITDYMENG 707 DLNQFLSAHQ717 LEDKAAEGAD729 PTISYPMLLH739 VAAQIASGMR749 YLATLNFVHR 759 DLATRNCLVG769 ENFTIKIADF779 GMSRNLYAGD789 YYRVQGRAVL799 PIRWMAWECI 809 LMGKFTTASD819 VWAFGVTLWE829 VLMLCRAQPF839 GQLTDEQVIE849 NAGEFFRDQG 859 RQVYLSRPPA869 CPQGLYELML879 RCWSRESEQR889 PPFSQLHRFL899 AEDALNT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DJH or .DJH2 or .DJH3 or :3DJH;style chemicals stick;color identity;select .A:616 or .A:617 or .A:624 or .A:653 or .A:654 or .A:655 or .A:672 or .A:676 or .A:679 or .A:684 or .A:685 or .A:687 or .A:699 or .A:701 or .A:702 or .A:703 or .A:704 or .A:707 or .A:751 or .A:756 or .A:758 or .A:767 or .A:776 or .A:777 or .A:778 or .A:779; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU616
3.881
GLY617
4.684
VAL624
3.718
ALA653
3.699
VAL654
4.553
LYS655
3.587
GLU672
3.833
MET676
3.299
LEU679
3.808
ILE684
3.630
ILE685
3.557
LEU687
4.965
MET699
3.879
|
|||||
| Ligand Name: N-[(5-chloranyl-2-ethylsulfonyl-phenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyloxy)benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of human DDR1 in complex with CH5541127 | PDB:7FEH | ||||
| Method | X-ray diffraction | Resolution | 1.61 Å | Mutation | No | [14] |
| PDB Sequence |
VDFPRSRLRF
612 KEKLGEGQFG622 EVHLCEVDSP632 QDLVFPLNVR645 KGHPLLVAVK655 ILRPDATKNA 665 RNDFLKEVKI675 MSRLKDPNII685 RLLGVCVQDD695 PLCMITDYME705 NGDLNQFLSA 715 HQLEDKPTIS739 YPMLLHVAAQ749 IASGMRYLAT759 LNFVHRDLAT769 RNCLVGENFT 779 IKIADFGMSR789 NLYAGDYYRV799 QGRAVLPIRW809 MAWECILMGK819 FTTASDVWAF 829 GVTLWEVLML839 CRAQPFGQLT849 DEQVIENAGE859 FFRDQGRQVY869 LSRPPACPQG 879 LYELMLRCWS889 RESEQRPPFS899 QLHRFLAEDA909 LNT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3UI or .3UI2 or .3UI3 or :33UI;style chemicals stick;color identity;select .A:624 or .A:653 or .A:654 or .A:655 or .A:672 or .A:675 or .A:676 or .A:679 or .A:684 or .A:685 or .A:687 or .A:699 or .A:700 or .A:701 or .A:757 or .A:762 or .A:764 or .A:773 or .A:782 or .A:783 or .A:784 or .A:785; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL624
3.768
ALA653
4.469
VAL654
4.824
LYS655
3.879
GLU672
2.719
ILE675
3.689
MET676
3.742
LEU679
3.301
ILE684
3.881
ILE685
3.569
LEU687
3.585
|
|||||
| Ligand Name: 5-amino-N-(4-(((2S)-4-cyclohexyl-1-((1-(methylsulfonyl)piperidin-3-yl)amino)-1-oxobutan-2-yl)carbamoyl)benzyl)-1-phenyl-1H-pyrazole-4-carboxamide | Ligand Info | |||||
| Structure Description | Structure of DDR1 receptor tyrosine kinase in complex with inhibitor SR159 | PDB:7BE6 | ||||
| Method | X-ray diffraction | Resolution | 1.87 Å | Mutation | No | [15] |
| PDB Sequence |
MPRVDFPRSR
609 LRFKEKLGEG619 QFGEVHLCEV629 DSPQDLVSLD639 FPLNVRKGHP649 LLVAVKILRP 659 DATKNARNDF669 LKEVKIMSRL679 KDPNIIRLLG689 VCVQDDPLCM699 ITDYMENGDL 709 NQFLSAHQLE719 DKAAGPTISY740 PMLLHVAAQI750 ASGMRYLATL760 NFVHRDLATR 770 NCLVGENFTI780 KIADFGMSRN790 LYAGDYYRVQ800 GRAVLPIRWM810 AWECILMGKF 820 TTASDVWAFG830 VTLWEVLMLC840 RAQPFGQLTD850 EQVIENAGEF860 FRDQGRQVYL 870 SRPPACPQGL880 YELMLRCWSR890 ESEQRPPFSQ900 LHRFLAEDAL910 NT |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TJW or .TJW2 or .TJW3 or :3TJW;style chemicals stick;color identity;select .A:616 or .A:624 or .A:653 or .A:655 or .A:672 or .A:675 or .A:676 or .A:679 or .A:684 or .A:685 or .A:699 or .A:701 or .A:702 or .A:703 or .A:704 or .A:705 or .A:707 or .A:757 or .A:762 or .A:764 or .A:773 or .A:782 or .A:783 or .A:784 or .A:785 or .A:786; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU616
4.287
VAL624
3.893
ALA653
3.683
LYS655
4.478
GLU672
2.825
ILE675
3.874
MET676
3.673
LEU679
4.021
ILE684
4.223
ILE685
3.587
MET699
3.929
THR701
3.176
ASP702
3.197
|
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| Ligand Name: (2~{R})-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1~{H}-indene-5-carboxamide | Ligand Info | |||||
| Structure Description | Structure of the kinase domain of human DDR1 in complex with a 2-Amino-2,3-Dihydro-1H-Indene-5-Carboxamide-based inhibitor | PDB:6HP9 | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [16] |
| PDB Sequence |
SMPRVDFPRS
608 RLRFKEKLGE618 GQFGEVHLCE628 VDSPQDLVSL638 DFPLNVRKGH648 PLLVAVKILR 658 PDATKNARND668 FLKEVKIMSR678 LKDPNIIRLL688 GVCVQDDPLC698 MITDYMENGD 708 LNQFLSAHQL718 EQGPTISYPM742 LLHVAAQIAS752 GMRYLATLNF762 VHRDLATRNC 772 LVGENFTIKI782 ADFGMSRNLY792 AGDYYRVQGR802 AVLPIRWMAW812 ECILMGKFTT 822 ASDVWAFGVT832 LWEVLMLCRA842 QPFGQLTDEQ852 VIENAGEFFR862 DQGRQVYLSR 872 PPACPQGLYE882 LMLRCWSRES892 EQRPPFSQLH902 RFLAEDA
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GKB or .GKB2 or .GKB3 or :3GKB;style chemicals stick;color identity;select .A:616 or .A:624 or .A:653 or .A:655 or .A:671 or .A:672 or .A:675 or .A:676 or .A:679 or .A:684 or .A:685 or .A:699 or .A:701 or .A:702 or .A:703 or .A:704 or .A:757 or .A:762 or .A:764 or .A:773 or .A:782 or .A:783 or .A:784 or .A:785; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU616
4.730
VAL624
4.007
ALA653
3.497
LYS655
3.906
LYS671
4.412
GLU672
2.885
ILE675
3.375
MET676
3.615
LEU679
3.288
ILE684
3.495
ILE685
3.519
MET699
4.123
|
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| Ligand Name: 3-(imidazo[1,2-a]pyrazin-3-ylethynyl)-4-isopropyl-N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)benzamide | Ligand Info | |||||
| Structure Description | Structure of the kinase domain of human DDR1 in complex with a potent and selective inhibitor of DDR1 and DDR2 | PDB:6GWR | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [17] |
| PDB Sequence |
MPRVDFPRSR
609 LRFKEKLGEG619 QFGEVHLCEV629 DSPQDLVSLD639 FPLGHPLLVA653 VKILRPDATK 663 NARNDFLKEV673 KIMSRLKDPN683 IIRLLGVCVQ693 DDPLCMITDY703 MENGDLNQFL 713 SAHQLEDKAA723 EQGPTISYPM742 LLHVAAQIAS752 GMRYLATLNF762 VHRDLATRNC 772 LVGENFTIKI782 ADFGMSRNLY792 AGDYYRVQGR802 AVLPIRWMAW812 ECILMGKFTT 822 ASDVWAFGVT832 LWEVLMLCRA842 QPFGQLTDEQ852 VIENAGEFFR862 DQGRQVYLSR 872 PPACPQGLYE882 LMLRCWSRES892 EQRPPFSQLH902 RFLAEDALNT912 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FEW or .FEW2 or .FEW3 or :3FEW;style chemicals stick;color identity;select .A:616 or .A:624 or .A:653 or .A:654 or .A:655 or .A:672 or .A:675 or .A:676 or .A:679 or .A:684 or .A:685 or .A:699 or .A:700 or .A:701 or .A:702 or .A:703 or .A:704 or .A:707 or .A:757 or .A:762 or .A:764 or .A:773 or .A:782 or .A:783 or .A:784 or .A:785 or .A:786; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU616
4.714
VAL624
3.632
ALA653
3.618
VAL654
3.977
LYS655
3.348
GLU672
3.100
ILE675
3.694
MET676
3.126
LEU679
3.299
ILE684
3.916
ILE685
3.346
MET699
3.566
ILE700
4.641
THR701
3.547
|
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| Ligand Name: Ddr1-IN-1 | Ligand Info | |||||
| Structure Description | Crystal structure of the human DDR1 kinase domain in complex with DDR1-IN-1 | PDB:4CKR | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [18] |
| PDB Sequence |
MPRVDFPRSR
609 LRFKEKLGEG619 QFGEVHLCEV629 DSPQDLVSLD639 FPLNVRKGHP649 LLVAVKILRP 659 DATKNARNDF669 LKEVKIMSRL679 KDPNIIRLLG689 VCVQDDPLCM699 ITDYMENGDL 709 NQFLSAHQLE719 DPTISYPMLL744 HVAAQIASGM754 RYLATLNFVH764 RDLATRNCLV 774 GENFTIKIAD784 FGMSRNLYAG794 DYYRVVLPIR808 WMAWECILMG818 KFTTASDVWA 828 FGVTLWEVLM838 LCRAQPFGQL848 TDEQVIENAG858 EFFRDQGRQV868 YLSRPPACPQ 878 GLYELMLRCW888 SRESEQRPPF898 SQLHRFLAED908 ALNTV
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DI1 or .DI12 or .DI13 or :3DI1;style chemicals stick;color identity;select .A:616 or .A:624 or .A:653 or .A:654 or .A:655 or .A:672 or .A:675 or .A:676 or .A:679 or .A:684 or .A:685 or .A:699 or .A:701 or .A:702 or .A:703 or .A:704 or .A:757 or .A:762 or .A:763 or .A:764 or .A:765 or .A:773 or .A:782 or .A:783 or .A:784 or .A:785 or .A:787; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU616
4.364
VAL624
3.543
ALA653
3.609
VAL654
4.017
LYS655
3.535
GLU672
2.907
ILE675
4.251
MET676
3.606
LEU679
3.196
ILE684
3.758
ILE685
3.481
MET699
3.969
THR701
3.438
ASP702
3.261
|
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| Ligand Name: N-[[4-[[(2S)-4-cyclohexyl-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | The DDR1 Kinase Domain Bound To SR302 | PDB:7BCM | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [15] |
| PDB Sequence |
DFPRSRLRFK
613 EKLGEVHLCE628 VDSPQHPLLV652 AVKILRPDAT662 KNARNDFLKE672 VKIMSRLKDP 682 NIIRLLGVCV692 QDDPLCMITD702 YMENGDLNQF712 LSAHQLEDGP736 TISYPMLLHV 746 AAQIASGMRY756 LATLNFVHRD766 LATRNCLVGE776 NFTIKIADFG786 MSRNLYAGDY 796 YRVQGRAVLP806 IRWMAWECIL816 MGKFTTASDV826 WAFGVTLWEV836 LMLCRAQPFG 846 QLTDEQVIEN856 AGEFFRDQGR866 QVYLSRPPAC876 PQGLYELMLR886 CWSRESEQRP 896 PFSQLHRFLA906 EDA
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TBK or .TBK2 or .TBK3 or :3TBK;style chemicals stick;color identity;select .A:616 or .A:624 or .A:653 or .A:655 or .A:672 or .A:675 or .A:676 or .A:679 or .A:684 or .A:685 or .A:699 or .A:701 or .A:702 or .A:703 or .A:704 or .A:707 or .A:757 or .A:762 or .A:764 or .A:773 or .A:782 or .A:783 or .A:784 or .A:785 or .A:786; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU616
4.442
VAL624
3.648
ALA653
3.422
LYS655
3.988
GLU672
2.699
ILE675
4.275
MET676
3.463
LEU679
3.982
ILE684
3.983
ILE685
3.421
MET699
4.017
THR701
2.967
ASP702
3.350
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors. ACS Med Chem Lett. 2015 Jun 4;6(7):798-803. | ||||
| REF 2 | Structural mechanisms determining inhibition of the collagen receptor DDR1 by selective and multi-targeted type II kinase inhibitors. J Mol Biol. 2014 Jun 26;426(13):2457-70. | ||||
| REF 3 | What Makes a Kinase Promiscuous for Inhibitors?. Cell Chem Biol. 2019 Mar 21;26(3):390-399.e5. | ||||
| REF 4 | Structure-Based Design of Tetrahydroisoquinoline-7-carboxamides as Selective Discoidin Domain Receptor 1 (DDR1) Inhibitors. J Med Chem. 2016 Jun 23;59(12):5911-6. | ||||
| REF 5 | Structure of DDR1 receptor tyrosine kinase in complex with D2164 inhibitor at 2.65 Angstroms resolution. | ||||
| REF 6 | DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome. ACS Chem Biol. 2019 Jan 18;14(1):37-49. | ||||
| REF 7 | Crystal Structure of a DDR1 complex | ||||
| REF 8 | Crystal Structure of a DDR1 complex | ||||
| REF 9 | Crystal Structure of a DDR1 complex | ||||
| REF 10 | Crystal Structure of a DDR1 complex | ||||
| REF 11 | Crystal Structure of a DDR1 complex | ||||
| REF 12 | Crystal Structure of a DDR1 complex | ||||
| REF 13 | Crystal Structure of a DDR1 complex | ||||
| REF 14 | Novel Potent and Highly Selective DDR1 Inhibitors from Structure-guided Drug Design | ||||
| REF 15 | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe. J Med Chem. 2021 Sep 23;64(18):13451-13474. | ||||
| REF 16 | 2-Amino-2,3-dihydro-1H-indene-5-carboxamide-Based Discoidin Domain Receptor 1 (DDR1) Inhibitors: Design, Synthesis, and in Vivo Antipancreatic Cancer Efficacy. J Med Chem. 2019 Aug 22;62(16):7431-7444. | ||||
| REF 17 | Design, Synthesis, and Biological Evaluation of 3-(Imidazo[1,2- a]pyrazin-3-ylethynyl)-4-isopropyl- N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)benzamide as a Dual Inhibitor of Discoidin Domain Receptors 1 and 2. J Med Chem. 2018 Sep 13;61(17):7977-7990. | ||||
| REF 18 | Discovery of a potent and selective DDR1 receptor tyrosine kinase inhibitor. ACS Chem Biol. 2013 Oct 18;8(10):2145-50. | ||||
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