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 T02446 Target Info
Target Name Ephrin type-B receptor 1 (EPHB1)
Synonyms hEK6; Tyrosine-protein kinase receptor EPH-2; Neuronally-expressed EPH-related tyrosine kinase; EPHT2; EPH-like kinase 6; EPH tyrosine kinase 2; ELK; EK6
Target Type Literature-reported Target
Gene Name EPHB1
Biochemical Class Kinase
UniProt ID
EPHB1_HUMAN
Ligand General Information  Top
Ligand Name 2-Chloranyl-~{n}-[4-[(2-Chloranyl-5-Oxidanyl-Phenyl)amino]quinazolin-7-Yl]ethanamide Ligand Info
Canonical SMILES C1=CC2=C(C=C1NC(=O)CCl)N=CN=C2NC3=C(C=CC(=C3)O)Cl
InChI 1S/C16H12Cl2N4O2/c17-7-15(24)21-9-1-3-11-13(5-9)19-8-20-16(11)22-14-6-10(23)2-4-12(14)18/h1-6,8,23H,7H2,(H,21,24)(H,19,20,22)
InChIKey GVQPPCNXPVHIRJ-UHFFFAOYSA-N
PubChem Compound ID 126963311
Drug Binding Sites of Target  Top
PDB ID: 5MJA      Kinase domain of human EphB1 bound to a quinazoline-based inhibitor
Method X-ray diffraction Resolution 2.14 Å Mutation No [1]
PDB Sequence
EFAKEIDVSF
618
VKIEEVIGAG
628
EFGEVYKGRL
638
KLPGKREIVA
649
IKTLKAGYSE
659

KQRRDFLSEA
669
SIMGQFDHRN
679
IIRLEGVVTK
689
SRPVMIITEF
699
MENGALDSFL
709

RQNDGQFTVI
719
QLVGMLRGIA
729
AGMKYLSEMN
739
YVHRDLAARN
749
ILVNSNLVCK
759

VSDFGLSRYL
769
PTTSSPVRWT
791
APEAIAYRKF
801
TSASDVWSYG
811
IVMWEVMSFG
821

ERPYWDMSNQ
831
DVINAIEQDY
841
RLPPPMDCPA
851
ALHQLMLDCW
861
QKDRNSRPRF
871

AEIVNTLDKM
881
IRNPASLKTV
891
A
Residue
Distance (Å)
ILE625
3.712
VAL633
3.679
ALA649
3.190
ILE650
3.826
LYS651
3.541
GLU668
2.624
MET672
3.951
ILE681
4.313
ILE695
3.903
THR697
3.000
GLU698
3.159
Residue
Distance (Å)
PHE699
3.767
MET700
3.078
GLU701
3.714
ASN702
4.522
GLY703
3.514
ALA704
4.524
LEU751
3.435
SER761
2.826
ASP762
2.919
PHE763
4.504
PDB ID: 5MJB      Kinase domain of human EphB1, G703C mutant, covalently bound to a quinazoline-based inhibitor
Method X-ray diffraction Resolution 2.23 Å Mutation No [1]
PDB Sequence
REFAKEIDVS
617
FVKIEEVIGA
627
GEFGEVYKGR
637
LKLPGKREIV
648
AIKTLKAGYS
658

EKQRRDFLSE
668
ASIMGQFDHR
678
NIIRLEGVVT
688
KSRPVMIITE
698
FMENCALDSF
708

LRQNDGQFTV
718
IQLVGMLRGI
728
AAGMKYLSEM
738
NYVHRDLAAR
748
NILVNSNLVC
758

KVSDFGLSRY
768
LPTTSSLGGK
785
IPVRWTAPEA
795
IAYRKFTSAS
805
DVWSYGIVMW
815

EVMSFGERPY
825
WDMSNQDVIN
835
AIEQDYRLPP
845
PMDCPAALHQ
855
LMLDCWQKDR
865

NSRPRFAEIV
875
NTLDKMIRNP
885
ASLKTV
Residue
Distance (Å)
ILE625
3.759
VAL633
3.763
ALA649
3.198
ILE650
3.914
LYS651
3.640
GLU668
2.708
MET672
3.935
ILE681
4.216
ILE695
4.003
THR697
2.918
Residue
Distance (Å)
GLU698
3.150
PHE699
3.641
MET700
3.235
GLU701
4.395
CYS703
1.815
LEU751
3.522
SER761
3.679
ASP762
2.865
PHE763
4.395
References  Top
REF 1 A Chemical-Genetic Approach to Generate Selective Covalent Inhibitors of Protein Kinases. ACS Chem Biol. 2017 Jun 16;12(6):1499-1503.

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