Structure of PDB 5acb Chain D Binding Site BS01

Receptor Information
>5acb Chain D (length=320) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWGKRCVDKFDIIGIIGEGTYGQVYKAKDKDTGELVALKKVRLDNEKEGF
PITAIREIKILRQLIHRSVVNMKEIVTDKQFKKDKGAFYLVFEYMDHDLM
GLLESGLVHFSEDHIKSFMKQLMEGLEYCHKKNFLHRDIKCSNILLNNSG
QIKLADFGLARLYNSRPYTNKVITLWYRPPELLLGEERYTPAIDVWSCGC
ILGELFTKKPIFQANLELAQLELISRLCGSPCPAVWPDVIKLPYFNTMKP
KKQYRRRLREEFSFIPSAALDLLDHMLTLDPSKRCTAEQTLQSDFLKDVE
LSKMAPPDLPHWQDCHELWS
Ligand information
Ligand ID5I1
InChIInChI=1S/C30H34ClN7O2/c1-37(2)15-6-10-27(39)34-21-13-11-20(12-14-21)29(40)38-16-5-7-22(19-38)35-30-33-18-25(31)28(36-30)24-17-32-26-9-4-3-8-23(24)26/h3-4,8-9,11-14,17-18,22,32H,5-7,10,15-16,19H2,1-2H3,(H,34,39)(H,33,35,36)/t22-/m1/s1
InChIKeyZVKCKFIOVYZRHX-JOCHJYFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CCC[C@H](C2)Nc3ncc(c(n3)c4c[nH]c5c4cccc5)Cl
CACTVS 3.385CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CCC[CH](C2)Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc45
CACTVS 3.385CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CCC[C@H](C2)Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc45
OpenEye OEToolkits 1.7.6CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CCCC(C2)Nc3ncc(c(n3)c4c[nH]c5c4cccc5)Cl
FormulaC30 H34 Cl N7 O2
NameN-[4-[(3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]carbonylphenyl]-4-(dimethylamino)butanamide
ChEMBL
DrugBank
ZINCZINC000584905065
PDB chain5acb Chain D Residue 2000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5acb Covalent Targeting of Remote Cysteine Residues to Develop Cdk12 and Cdk13 Inhibitors.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		I733 V741 A754 K756 F813 M816 D819 E825 Q1037 C1039 E1041
Binding residue
(residue number reindexed from 1)		I16 V24 A37 K39 F92 M95 D98 E104 Q313 C315 E317
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D859 K861 S863 N864 D877 T898
Catalytic site (residue number reindexed from 1) D138 K140 S142 N143 D156 T174
Enzyme Commision number 2.7.11.22: cyclin-dependent kinase.
2.7.11.23: [RNA-polymerase]-subunit 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:5acb, PDBe:5acb, PDBj:5acb
PDBsum5acb
PubMed27571479
UniProtQ9NYV4|CDK12_HUMAN Cyclin-dependent kinase 12 (Gene Name=CDK12)

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