Structure of PDB 4crl Chain A Binding Site BS01

Receptor Information
>4crl Chain A (length=339) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDKMDYDFKVKLSSERERVEDLFEYEGCKVGRGTYGHVYKAKRKDGKDDK
DYALKQIEGTGISMSACREIALLRELKHPNVISLQKVFLSHADRKVWLLF
DYAEHDLWHIIKFHRASVQLPRGMVKSLLYQILDGIHYLHANWVLHRDLK
PANILVMGEGPERGRVKIADMGFARLFNSPLVTFWYRAPELLLGARHYTK
AIDIWAIGCIFAELLTSEPIFHCRQPYHHDQLDRIFNVMGFPADKDWEDI
KKMPEHSTLMKDFRRNTYTNCSLIKYMEKHKVKPDSKAFHLLQKLLTMDP
IKRITSEQAMQDPYFLEDPLPTSDVFAGCQIPYPKREFL
Ligand information
Ligand IDC1I
InChIInChI=1S/C30H36N2O3/c1-28-10-8-21-15-23-26(33)27(34)24(32(2)3)16-29(23)11-12-30(21,35-29)25(28)7-6-22(28)19-5-4-18-9-13-31-17-20(18)14-19/h4-5,8-9,13-15,17,22,24-27,33-34H,6-7,10-12,16H2,1-3H3/t22-,24+,25-,26-,27-,28-,29-,30-/m1/s1
InChIKeyKSGZCKSNTAJOJS-DZBMUNJRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)[CH]1C[C]23CC[C]4(O2)[CH]5CC[CH](c6ccc7ccncc7c6)[C]5(C)CC=C4C=C3[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C[C@]12CC=C3C=C4[C@H]([C@@H]([C@H](C[C@]45CC[C@@]3([C@@H]1CC[C@@H]2c6ccc7ccncc7c6)O5)N(C)C)O)O
OpenEye OEToolkits 1.7.6CC12CC=C3C=C4C(C(C(CC45CCC3(C1CCC2c6ccc7ccncc7c6)O5)N(C)C)O)O
CACTVS 3.385CN(C)[C@H]1C[C@@]23CC[C@]4(O2)[C@@H]5CC[C@H](c6ccc7ccncc7c6)[C@@]5(C)CC=C4C=C3[C@@H](O)[C@@H]1O
ACDLabs 12.01OC5C4=CC7=CCC3(C(c2cc1cnccc1cc2)CCC3C76OC4(CC(N(C)C)C5O)CC6)C
FormulaC30 H36 N2 O3
NameCORTISTATIN A
ChEMBLCHEMBL4080906
DrugBank
ZINCZINC000035821313
PDB chain4crl Chain A Residue 1360 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4crl Mediator Kinase Inhibition Further Activates Super-Enhancer- Associated Genes in Aml
Resolution2.4 Å
Binding residue
(original residue number in PDB)		V27 Y32 V35 A50 I79 A100 W105 H106 A155 L158
Binding residue
(residue number reindexed from 1)		V30 Y35 V38 A53 I82 A103 W108 H109 A152 L155
Annotation score1
Binding affinityMOAD: Kd=195pM
PDBbind-CN: -logKd/Ki=9.71,Kd=195pM
BindingDB: Kd=17nM,IC50=12nM
Enzymatic activity
Catalytic site (original residue number in PDB) D151 K153 N156 D173 N181 T196
Catalytic site (residue number reindexed from 1) D148 K150 N153 D170 N178 T183
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4crl, PDBe:4crl, PDBj:4crl
PDBsum4crl
PubMed26416749
UniProtP49336|CDK8_HUMAN Cyclin-dependent kinase 8 (Gene Name=CDK8)

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