Structure of PDB 6cqf Chain A Binding Site BS01

Receptor Information
>6cqf Chain A (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDD
VSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQV
TGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLAD
FGISAQIRLAFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAEL
QPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKK
RPSATKMLSHQLVSQPGLNRGLILDLLDKLKN
Ligand information
Ligand IDF97
InChIInChI=1S/C21H26F2N8/c1-13(2)31-17-8-18(25-10-15(17)11-26-31)28-19-7-16(14-3-5-24-9-14)27-20(29-19)30-6-4-21(22,23)12-30/h7-8,10-11,13-14,24H,3-6,9,12H2,1-2H3,(H,25,27,28,29)/t14-/m1/s1
InChIKeyJKPAJCPZQIJPPS-CQSZACIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)n1ncc2cnc(Nc3cc(nc(n3)N4CCC(F)(F)C4)[CH]5CCNC5)cc12
OpenEye OEToolkits 2.0.6CC(C)n1c2cc(ncc2cn1)Nc3cc(nc(n3)N4CCC(C4)(F)F)C5CCNC5
OpenEye OEToolkits 2.0.6CC(C)n1c2cc(ncc2cn1)Nc3cc(nc(n3)N4CCC(C4)(F)F)[C@@H]5CCNC5
ACDLabs 12.01c21cc(ncc1cnn2C(C)C)Nc4cc(nc(N3CCC(C3)(F)F)n4)C5CCNC5
CACTVS 3.385CC(C)n1ncc2cnc(Nc3cc(nc(n3)N4CCC(F)(F)C4)[C@@H]5CCNC5)cc12
FormulaC21 H26 F2 N8
NameN-{2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-pyrazolo[4,3-c]pyridin-6-amine
ChEMBL
DrugBank
ZINC
PDB chain6cqf Chain A Residue 301 [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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PDB6cqf Hematopoietic Progenitor Kinase-1 Structure in a Domain-Swapped Dimer.
Resolution2.246 Å
Binding residue
(original residue number in PDB)		L23 G24 A44 M91 F93 C94 G95 G97 D101 L144
Binding residue
(residue number reindexed from 1)		L18 G19 A39 M86 F88 C89 G90 G92 D96 L139
Annotation score1
Binding affinityMOAD: ic50=0.0045uM
PDBbind-CN: -logKd/Ki=8.35,IC50=4.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D137 K139 A141 N142 D155 T175
Catalytic site (residue number reindexed from 1) D132 K134 A136 N137 D150 T164
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6cqf, PDBe:6cqf, PDBj:6cqf
PDBsum6cqf
PubMed30503777
UniProtQ92918|M4K1_HUMAN Mitogen-activated protein kinase kinase kinase kinase 1 (Gene Name=MAP4K1)

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