Structure of PDB 3g0e Chain A Binding Site BS01

Receptor Information
>3g0e Chain A (length=332) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPTYKYLQKPMYEVQWKVVEEINGNNYVYIDPTQLPYDHKWEFPRNRLSF
GKTLGAGAFGKVVEATAYGLIKSDAAMTVAVKMLKPSAHLTEREALMSEL
KVLSYLGNHMNIVNLLGACTIGGPTLVITEYCCYGDLLNFLRRKRDSFIC
SKTSPAIMEDDELALDLEDLLSFSYQVAKGMAFLASKNCIHRDLAARNIL
LTHGRITKICDFGLARDIKNDSNYVVKGNARLPVKWMAPESIFNCVYTFE
SDVWSYGIFLWELFSLGSSPYPGMPVDSKFYKMIKEGFRMLSPEHAPAEM
YDIMKTCWDADPLKRPTFKQIVQLIEKQISES
Ligand information
Ligand IDB49
InChIInChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
InChIKeyWINHZLLDWRZWRT-ATVHPVEESA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C/2C(=O)Nc3ccc(F)cc/23)c1C
OpenEye OEToolkits 1.7.2CCN(CC)CCNC(=O)c1c(c([nH]c1C)/C=C\2/c3cc(ccc3NC2=O)F)C
OpenEye OEToolkits 1.7.2CCN(CC)CCNC(=O)c1c(c([nH]c1C)C=C2c3cc(ccc3NC2=O)F)C
ACDLabs 12.01O=C(NCCN(CC)CC)c1c(c(nc1C)/C=C3/c2cc(F)ccc2NC3=O)C
CACTVS 3.370CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc23)c1C
FormulaC22 H27 F N4 O2
NameN-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide;
SUNITINIB
ChEMBLCHEMBL535
DrugBankDB01268
ZINCZINC000003964325
PDB chain3g0e Chain A Residue 9000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3g0e KIT kinase mutants show unique mechanisms of drug resistance to imatinib and sunitinib in gastrointestinal stromal tumor patients.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		L595 V603 A621 Y672 C673 C674 G676 L799 C809 F811
Binding residue
(residue number reindexed from 1)		L54 V62 A80 Y131 C132 C133 G135 L200 C210 F212
Annotation score1
Binding affinityMOAD: Kd=20nM
PDBbind-CN: -logKd/Ki=7.70,Kd=20nM
BindingDB: Kd=0.370000nM,IC50=48nM,Ki=210nM
Enzymatic activity
Catalytic site (original residue number in PDB) D792 R796 N797 D810
Catalytic site (residue number reindexed from 1) D193 R197 N198 D211
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3g0e, PDBe:3g0e, PDBj:3g0e
PDBsum3g0e
PubMed19164557
UniProtP10721|KIT_HUMAN Mast/stem cell growth factor receptor Kit (Gene Name=KIT)

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