Structure of PDB 5htc Chain A Binding Site BS02

Receptor Information
>5htc Chain A (length=328) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPVPFSHCLPTEKLQRCEKIGEGVFGEVFQTIADHTPVAIKIIAIEGPDL
VNGSHQKTFEEILPEIIISKELSLLSGEVCNRTEGFIGLNSVHCVQGSYP
PLLLKAWDHYNSTKGSANDRPDFFKDDQLFIVLEFEFGGIDLEQMRTKLS
SLATAKSILHQLTASLAVAEASLRFEHRDLHWGNVLLKKTSLKKLHYTLN
GKSSTIPSCGLQVSIIDYTLSRLERDGIVVFCDVSMDEDLFTGDGDYQFD
IYRLMKKENNNRWGEYHPYSNVLWLHYLTDKMLKQMTFKTKCNTPAMKQI
KRKIQEFHRTMLNFSSATDLLCQHSLFK
Ligand information
Ligand ID66M
InChIInChI=1S/C20H27N7O9/c21-16-12-17(24-7-23-16)27(8-25-12)19-14(32)13(31)15(36-19)18(33)22-5-3-1-2-4-10(28)26-9(20(34)35)6-11(29)30/h7-9,13-15,19,31-32H,1-6H2,(H,22,33)(H,26,28)(H,29,30)(H,34,35)(H2,21,23,24)/t9-,13+,14-,15+,19-/m1/s1
InChIKeyMMQKVHWBTLHGSP-ZXQBGJJXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCCCCCC(=O)N[C@H](CC(O)=O)C(O)=O
ACDLabs 12.01n1c2n(cnc2c(N)nc1)C3OC(C(=O)NCCCCCC(=O)NC(CC(=O)O)C(O)=O)C(C3O)O
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NCCCCCC(=O)N[C@H](CC(=O)O)C(=O)O)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)C(=O)NCCCCCC(=O)N[CH](CC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NCCCCCC(=O)NC(CC(=O)O)C(=O)O)O)O)N
FormulaC20 H27 N7 O9
Name(2R)-2-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoyl]amino}butanedioic acid (non-preferred name)
ChEMBL
DrugBank
ZINCZINC000584905279
PDB chain5htc Chain B Residue 101 [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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PDB5htc Co-crystal structures of the protein kinase haspin with bisubstrate inhibitors.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		I490 E492 G493 F495 V498 A509 F607 G608 D611 G653 L656 I686 T689
Binding residue
(residue number reindexed from 1)		I20 E22 G23 F25 V28 A39 F137 G138 D141 G183 L186 I216 T219
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.82,Kd=150nM
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:5htc, PDBe:5htc, PDBj:5htc
PDBsum5htc
PubMed27139824
UniProtQ8TF76|HASP_HUMAN Serine/threonine-protein kinase haspin (Gene Name=HASPIN)

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