Structure of PDB 8fjz Chain B Binding Site BS01

Receptor Information
>8fjz Chain B (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDD
DVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQ
VTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLA
DFGISAQIGAELARRLTPYWMAPEVAAVALKGGYNELCDIWSLGITAIEL
AELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKS
PKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLK
Ligand information
Ligand IDY3I
InChIInChI=1S/C19H19ClN6/c1-11-5-14(22)9-26(8-11)19-16-15(13-4-2-3-12(6-13)7-21)17(20)25-18(16)23-10-24-19/h2-4,6,10-11,14H,5,8-9,22H2,1H3,(H,23,24,25)/t11-,14+/m0/s1
InChIKeyBSBZFPBEYMSVPJ-SMDDNHRTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CC(CN(C1)c2c3c(c([nH]c3ncn2)Cl)c4cccc(c4)C#N)N
ACDLabs 12.01N#Cc1cccc(c1)c1c2c(ncnc2[NH]c1Cl)N1CC(C)CC(N)C1
OpenEye OEToolkits 2.0.7C[C@H]1C[C@H](CN(C1)c2c3c(c([nH]c3ncn2)Cl)c4cccc(c4)C#N)N
CACTVS 3.385C[CH]1C[CH](N)CN(C1)c2ncnc3[nH]c(Cl)c(c4cccc(c4)C#N)c23
CACTVS 3.385C[C@H]1C[C@@H](N)CN(C1)c2ncnc3[nH]c(Cl)c(c4cccc(c4)C#N)c23
FormulaC19 H19 Cl N6
Name(3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
ChEMBL
DrugBank
ZINC
PDB chain8fjz Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8fjz Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
Resolution1.897 Å
Binding residue
(original residue number in PDB)		G25 V31 A44 K46 M91 F93 C94 D101 L144 D155
Binding residue
(residue number reindexed from 1)		G21 V27 A40 K42 M87 F89 C90 D97 L140 D151
Annotation score1
Enzymatic activity
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:8fjz, PDBe:8fjz, PDBj:8fjz
PDBsum8fjz
PubMed36940470
UniProtQ92918|M4K1_HUMAN Mitogen-activated protein kinase kinase kinase kinase 1 (Gene Name=MAP4K1)

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