Structure of PDB 8g6z Chain B Binding Site BS01

Receptor Information
>8g6z Chain B (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHL
RDFEREIEILKSLQHDNIVKYKGVCYRNLKLIMEYLPYGSLRDYLQKHKE
RIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFG
LTKVLPQDKEYYKVPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELF
TYIEKSKSPPAEFMRMIGQGQSIVTHLIELLKNNGRLPRPDGCPDEIYMI
MTECWNNNVNQRPSFRDLALRVDQIRDQMA
Ligand information
Ligand IDYSI
InChIInChI=1S/C20H24N8/c1-14-9-22-20(25-17-11-23-27(2)13-17)26-19(14)16-10-24-28(12-16)18(7-8-21)15-5-3-4-6-15/h9-13,15,18H,3-7H2,1-2H3,(H,22,25,26)/t18-/m1/s1
InChIKeyFEQOESZUGZISHK-GOSISDBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc(Nc2ncc(C)c(n2)c3cnn(c3)[C@H](CC#N)C4CCCC4)cn1
CACTVS 3.385Cn1cc(Nc2ncc(C)c(n2)c3cnn(c3)[CH](CC#N)C4CCCC4)cn1
OpenEye OEToolkits 2.0.7Cc1cnc(nc1c2cnn(c2)[C@H](CC#N)C3CCCC3)Nc4cnn(c4)C
OpenEye OEToolkits 2.0.7Cc1cnc(nc1c2cnn(c2)C(CC#N)C3CCCC3)Nc4cnn(c4)C
ACDLabs 12.01Cn1cc(cn1)Nc1ncc(C)c(n1)c1cn(nc1)C(CC#N)C1CCCC1
FormulaC20 H24 N8
Name(3R)-3-cyclopentyl-3-[(4M)-4-{5-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-pyrazol-1-yl]propanenitrile
ChEMBL
DrugBank
ZINC
PDB chain8g6z Chain B Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8g6z Eyes on Topical Ocular Disposition: The Considered Design of a Lead Janus Kinase (JAK) Inhibitor That Utilizes a Unique Azetidin-3-Amino Bridging Scaffold to Attenuate Off-Target Kinase Activity, While Driving Potency and Aqueous Solubility.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		L855 G858 N859 G861 V863 A880 M929 Y931 L932 G935 R980 N981 L983 G993 D994
Binding residue
(residue number reindexed from 1)		L13 G16 N17 G19 V21 A38 M83 Y85 L86 G89 R134 N135 L137 G147 D148
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine 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:8g6z, PDBe:8g6z, PDBj:8g6z
PDBsum8g6z
PubMed37314941
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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