Structure of PDB 6g39 Chain A Binding Site BS01

Receptor Information
>6g39 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
PLLLKAWDHYNSTKGSANDRPDFFKDDQLFIVLEYEFGGIDLEQMRTKLS
SLATAKSILHQLTASLAVAEASLRFEHRDLHWGNVLLKKTSLKKLHYTLN
GKSSTIPSCGLQVSIIDYTLSRLERDGIVVFCDVSMDEDLFTGDGDYQFD
IYRLMKKENNNRWGEYHPYSNVLWLHYLTDKMLKQMTFKTKCNTPAMKQI
KRKIQEFHRTMLNFSSATDLLCQHSLFK
Ligand information
Ligand ID5ID
InChIInChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
InChIKeyWHSIXKUPQCKWBY-IOSLPCCCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)I
CACTVS 3.341Nc1ncnc2n(cc(I)c12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04Ic2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
CACTVS 3.341Nc1ncnc2n(cc(I)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1c(c2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)I
FormulaC11 H13 I N4 O4
Name(2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL;
5-IODOTUBERCIDIN
ChEMBLCHEMBL99203
DrugBankDB04604
ZINCZINC000005161616
PDB chain6g39 Chain A Residue 802 [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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PDB6g39 Halogen-Aromatic pi Interactions Modulate Inhibitor Residence Times.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		I490 G491 V498 A509 Y605 F607 G608 D611 G653 L656 I686
Binding residue
(residue number reindexed from 1)		I20 G21 V28 A39 Y135 F137 G138 D141 G183 L186 I216
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.34,Kd=4.6nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6g39, PDBe:6g39, PDBj:6g39
PDBsum6g39
PubMed29601130
UniProtQ8TF76|HASP_HUMAN Serine/threonine-protein kinase haspin (Gene Name=HASPIN)

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