Structure of PDB 6nfy Chain B Binding Site BS01

Receptor Information
>6nfy Chain B (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVS
TLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTG
SLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFG
ISAQIGATLARRLSFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIE
LAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTK
SPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLK
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 chain6nfy Chain B Residue 9000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6nfy Multiple conformational states of the HPK1 kinase domain in complex with sunitinib reveal the structural changes accompanying HPK1 trans-regulation.
Resolution2.17 Å
Binding residue
(original residue number in PDB)		L23 A44 M91 E92 F93 C94 G95 A96 G97 D101 L144 A154
Binding residue
(residue number reindexed from 1)		L16 A37 M84 E85 F86 C87 G88 A89 G90 D94 L137 A147
Annotation score1
Binding affinityMOAD: Kd=16nM
PDBbind-CN: -logKd/Ki=7.80,Kd=16nM
BindingDB: Kd=16nM
Enzymatic activity
Catalytic site (original residue number in PDB) D137 K139 A141 N142 D155 A164 T175
Catalytic site (residue number reindexed from 1) D130 K132 A134 N135 D148 A157 T168
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
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Biological Process
External links
PDB RCSB:6nfy, PDBe:6nfy, PDBj:6nfy
PDBsum6nfy
PubMed31018963
UniProtQ92918|M4K1_HUMAN Mitogen-activated protein kinase kinase kinase kinase 1 (Gene Name=MAP4K1)

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