Structure of PDB 5fdx Chain B Binding Site BS01

Receptor Information
>5fdx Chain B (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FPRSRLRFKEKLGEGQFGEVHLCEVDSPLLVAVKILRPDATKNARNDFLK
EVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGDLNQFLSAHQLEDK
AGPTISYPMLLHVAAQIASGMRYLATLNFVHRDLATRNCLVGENFTIKIA
DFGMSRNLYAGDYYRVQGRAVLPIRWMAWECILMGKFTTASDVWAFGVTL
WEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQVYLSRPPACPQGLYEL
MLRCWSRESEQRPPFSQLHRFLAE
Ligand information
Ligand ID5X1
InChIInChI=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
InChIKeyFXWGWJNBGHQODS-IBGZPJMESA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1CN(Cc2cc(NC(=O)c3cc(CN4CCN(C)CC4)cc(c3)C(F)(F)F)ccc12)c5cncnc5
OpenEye OEToolkits 2.0.4C[C@H]1CN(Cc2c1ccc(c2)NC(=O)c3cc(cc(c3)C(F)(F)F)CN4CCN(CC4)C)c5cncnc5
CACTVS 3.385C[C@H]1CN(Cc2cc(NC(=O)c3cc(CN4CCN(C)CC4)cc(c3)C(F)(F)F)ccc12)c5cncnc5
OpenEye OEToolkits 2.0.4CC1CN(Cc2c1ccc(c2)NC(=O)c3cc(cc(c3)C(F)(F)F)CN4CCN(CC4)C)c5cncnc5
FormulaC28 H31 F3 N6 O
Name3-[(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
ChEMBLCHEMBL4088388
DrugBank
ZINCZINC000584905207
PDB chain5fdx Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fdx Structure of DDR1 receptor tyrosine kinase in complex with D2164 inhibitor at 2.65 Angstroms resolution.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		A653 K655 E672 M676 L679 I685 M699 T701 D702 Y703 M704 H764 A783 D784
Binding residue
(residue number reindexed from 1)		A32 K34 E51 M55 L58 I64 M78 T80 D81 Y82 M83 H131 A150 D151
Annotation score1
Binding affinityBindingDB: IC50=66.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D766 R770 N771 D784
Catalytic site (residue number reindexed from 1) D133 R137 N138 D151
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5fdx, PDBe:5fdx, PDBj:5fdx
PDBsum5fdx
PubMed
UniProtQ08345|DDR1_HUMAN Epithelial discoidin domain-containing receptor 1 (Gene Name=DDR1)

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