Structure of PDB 7n3u Chain A Binding Site BS01

Receptor Information
>7n3u Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRYTTEFHELEKIGSGEFGSVFKCVKRLDGCIYAIKRSKKPLAGSVDEQN
ALREVYAHAVLGQHSHVVRYFSAWAEDDHMLIQNEYCNGGSLADAISENY
RIMSYFKEAELKDLLLQVGRGLRYIHSMSLVHMDIKPSNIFISRTNKVMF
KIGDLGHVTRISSPQVEEGDSRFLANEVLQENYTHLPKADIFALALTVVC
AAGAEPLPRNGDQWHEIRQGRLPRIPQVLSQEFTELLKVMIHPDPERRPS
AMALVKHSVLL
Ligand information
Ligand ID05J
InChIInChI=1S/C29H34N8O2/c1-4-14-36-27(38)23-19-30-28(31-21-7-9-22(10-8-21)35-17-15-34(3)16-18-35)33-26(23)37(36)24-11-6-20-12-13-29(39,5-2)25(20)32-24/h4,6-11,19,39H,1,5,12-18H2,2-3H3,(H,30,31,33)/t29-/m1/s1
InChIKeyOXTSYWDBUVRXFF-GDLZYMKVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[C@]1(CCc2c1nc(cc2)N3c4c(cnc(n4)Nc5ccc(cc5)N6CCN(CC6)C)C(=O)N3CC=C)O
CACTVS 3.385CC[C]1(O)CCc2ccc(nc12)N3N(CC=C)C(=O)c4cnc(Nc5ccc(cc5)N6CCN(C)CC6)nc34
OpenEye OEToolkits 2.0.7CCC1(CCc2c1nc(cc2)N3c4c(cnc(n4)Nc5ccc(cc5)N6CCN(CC6)C)C(=O)N3CC=C)O
CACTVS 3.385CC[C@@]1(O)CCc2ccc(nc12)N3N(CC=C)C(=O)c4cnc(Nc5ccc(cc5)N6CCN(C)CC6)nc34
ACDLabs 12.01CN1CCN(CC1)c1ccc(cc1)Nc1ncc2C(=O)N(CC=C)N(c2n1)c1ccc2CCC(O)(CC)c2n1
FormulaC29 H34 N8 O2
Name1-[(7R)-7-ethyl-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
ChEMBLCHEMBL5095036
DrugBankDB18028
ZINC
PDB chain7n3u Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7n3u Discovery of ZN-c3, a Highly Potent and Selective Wee1 Inhibitor Undergoing Evaluation in Clinical Trials for the Treatment of Cancer.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		I305 F310 V313 A326 K328 N376 C379 G382 D386 F433
Binding residue
(residue number reindexed from 1)		I13 F18 V21 A34 K36 N84 C87 G90 D94 F141
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:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7n3u, PDBe:7n3u, PDBj:7n3u
PDBsum7n3u
PubMed34423975
UniProtP30291|WEE1_HUMAN Wee1-like protein kinase (Gene Name=WEE1)

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