Structure of PDB 4ebv Chain A Binding Site BS01

Receptor Information
>4ebv Chain A (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSTRDYEIQRERIELGRCIGEGQFGDVHQGIYMSPENPALAVAIKTCKNC
TSDSVREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRS
FLQVRKYSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDC
VKLGDFGLKLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQ
GVKNNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKA
QLSTILEEEKAQ
Ligand information
Ligand ID0O7
InChIInChI=1S/C18H17N3O2S/c1-3-12-4-6-13(7-5-12)14-8-9-16-15(10-14)18-17(11-19-20-18)24(22,23)21(16)2/h4-11H,3H2,1-2H3,(H,19,20)
InChIKeyISXAVIPPPMJTPN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S2(=O)c1cnnc1c4c(N2C)ccc(c3ccc(cc3)CC)c4
CACTVS 3.370CCc1ccc(cc1)c2ccc3N(C)[S](=O)(=O)c4c[nH]nc4c3c2
OpenEye OEToolkits 1.7.6CCc1ccc(cc1)c2ccc3c(c2)-c4c(c[nH]n4)S(=O)(=O)N3C
FormulaC18 H17 N3 O2 S
Name8-(4-ethylphenyl)-5-methyl-2,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide
ChEMBLCHEMBL2333445
DrugBank
ZINCZINC000095591813
PDB chain4ebv Chain A Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ebv Discovery and characterization of novel allosteric FAK inhibitors.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		L534 L537 H544 R550 N551 L562 G563 D604 M607 C611
Binding residue
(residue number reindexed from 1)		L125 L128 H135 R141 N142 L153 G154 D180 M183 C187
Annotation score1
Binding affinityMOAD: ic50=0.99uM
PDBbind-CN: -logKd/Ki=5.38,IC50=4.2uM
BindingDB: IC50=4200nM
Enzymatic activity
Catalytic site (original residue number in PDB) D546 A548 R550 N551 D564 K583
Catalytic site (residue number reindexed from 1) D137 A139 R141 N142 D155 K159
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4ebv, PDBe:4ebv, PDBj:4ebv
PDBsum4ebv
PubMed22819505
UniProtQ05397|FAK1_HUMAN Focal adhesion kinase 1 (Gene Name=PTK2)

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