Structure of PDB 6ng0 Chain A Binding Site BS01

Receptor Information
>6ng0 Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDIFNRDPRDHYDLLQRLGGGEVFKARDKVSGDLVALKMVKMEPDDDVST
LQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGS
LSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGI
SALARRLEFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQP
PLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRP
SATKMLSHQLVSQPGLNRGLILDLLDKLKNPGKGPSIGD
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 chain6ng0 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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PDB6ng0 Multiple conformational states of the HPK1 kinase domain in complex with sunitinib reveal the structural changes accompanying HPK1 trans-regulation.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		L23 A44 M91 F93 C94 G95 G97 D101 L144 D155
Binding residue
(residue number reindexed from 1)		L18 A36 M83 F85 C86 G87 G89 D93 L136 D147
Annotation score1
Binding affinityMOAD: Ki=10nM
PDBbind-CN: -logKd/Ki=8.19,Ki=0.0064uM
BindingDB: Kd=16nM
Enzymatic activity
Catalytic site (original residue number in PDB) D137 K139 A141 N142 D155 T175
Catalytic site (residue number reindexed from 1) D129 K131 A133 N134 D147 T162
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:6ng0, PDBe:6ng0, PDBj:6ng0
PDBsum6ng0
PubMed31018963
UniProtQ92918|M4K1_HUMAN Mitogen-activated protein kinase kinase kinase kinase 1 (Gene Name=MAP4K1)

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