Structure of PDB 4qtc Chain A Binding Site BS01

Receptor Information
>4qtc Chain A (length=330) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QKGPVPFSHCLPTEKLQRCEKIGEGVFGEVFQTIADHTPVAIKIIAIEGP
DLVNGSHQKTFEEILPEIIISKELSLLSGEVCNRTEGFIGLNSVHCVQGS
YPPLLLKAWDHYNSTKGSANDRPDFFKDDQLFIVLEFEFGGIDLEQMRTK
LSSLATAKSILHQLTASLAVAEASLRFEHRDLHWGNVLLKKTSLKKLHYT
LNGKSSTIPSCGLQVSIIDYTLSRLERDGIVVFCDVSMDEDLFTGDGDYQ
FDIYRLMKKENNNRWGEYHPYSNVLWLHYLTDKMLKQMTFKTKCNTPAMK
QIKRKIQEFHRTMLNFSSATDLLCQHSLFK
Ligand information
Ligand ID38Z
InChIInChI=1S/C33H33N9O2/c43-30(42-18-16-41(17-19-42)27-5-2-24(3-6-27)32-35-11-1-12-36-32)22-40-15-10-25(21-40)33(44)37-26-4-7-29-28(20-26)31(39-38-29)23-8-13-34-14-9-23/h1-9,11-14,20,25H,10,15-19,21-22H2,(H,37,44)(H,38,39)/t25-/m1/s1
InChIKeyHDAJDNHIBCDLQF-RUZDIDTESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cnc(nc1)c2ccc(cc2)N3CCN(CC3)C(=O)CN4CCC(C4)C(=O)Nc5ccc6c(c5)c([nH]n6)c7ccncc7
OpenEye OEToolkits 1.7.6c1cnc(nc1)c2ccc(cc2)N3CCN(CC3)C(=O)CN4CC[C@H](C4)C(=O)Nc5ccc6c(c5)c([nH]n6)c7ccncc7
CACTVS 3.385O=C(CN1CC[CH](C1)C(=O)Nc2ccc3n[nH]c(c4ccncc4)c3c2)N5CCN(CC5)c6ccc(cc6)c7ncccn7
CACTVS 3.385O=C(CN1CC[C@H](C1)C(=O)Nc2ccc3n[nH]c(c4ccncc4)c3c2)N5CCN(CC5)c6ccc(cc6)c7ncccn7
ACDLabs 12.01O=C(N3CCN(c2ccc(c1ncccn1)cc2)CC3)CN7CCC(C(=O)Nc5cc6c(c4ccncc4)nnc6cc5)C7
FormulaC33 H33 N9 O2
Name(3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide
ChEMBLCHEMBL3590107
DrugBank
ZINCZINC000096174209
PDB chain4qtc Chain A Residue 804 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4qtc A unique inhibitor binding site in ERK1/2 is associated with slow binding kinetics.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		I490 G491 E492 A509 Y580 G585 S586 A587 G608 L656 I686
Binding residue
(residue number reindexed from 1)		I22 G23 E24 A41 Y112 G117 S118 A119 G140 L188 I218
Annotation score1
Binding affinityMOAD: Kd=0.297uM
PDBbind-CN: -logKd/Ki=6.40,IC50=398nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4qtc, PDBe:4qtc, PDBj:4qtc
PDBsum4qtc
PubMed25195011
UniProtQ8TF76|HASP_HUMAN Serine/threonine-protein kinase haspin (Gene Name=HASPIN)

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