Structure of PDB 6g34 Chain A Binding Site BS01

Receptor Information
>6g34 Chain A (length=327) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVPFSHCLPTEKLQRCEKIGEGVFGEVFQTIADHTPVAIKIIAIEGPDLV
NGSHQKTFEEILPEIIISKELSLLSGEVCNRTEGFIGLNSVHCVQGSYPP
LLLKAWDHYNSTKGSANDRPDFFKDDQLFIVLEFEFGGIDLEQMRTKLSS
LATAKSILHQLTASLAVAEASLRFEHRDLHWGNVLLKKTSLKKLHYTLNG
KSSTIPSCGLQVSIIDYTLSRLERDGIVVFCDVSMDEDLFTGDGDYQFDI
YRLMKKENNNRWGEYHPYSNVLWLHYLTDKMLKQMTFKTKCNTPAMKQIK
RKIQEFHRTMLNFSSATDLLCQHSLFK
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 chain6g34 Chain A Residue 401 [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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PDB6g34 Halogen-Aromatic pi Interactions Modulate Inhibitor Residence Times.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		I49 A68 F164 F166 G167 D170 G212 L215 I245
Binding residue
(residue number reindexed from 1)		I19 A38 F134 F136 G137 D140 G182 L185 I215
Annotation score1
Binding affinityMOAD: Kd=5.7nM
PDBbind-CN: -logKd/Ki=8.24,Kd=5.7nM
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
View graph for
Biological Process
External links
PDB RCSB:6g34, PDBe:6g34, PDBj:6g34
PDBsum6g34
PubMed29601130
UniProtQ8TF76|HASP_HUMAN Serine/threonine-protein kinase haspin (Gene Name=HASPIN)

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