Structure of PDB 6g33 Chain B Binding Site BS01

Receptor Information
>6g33 Chain B (length=337) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMHLICQSGDVLSARYEIVDTLGEGAFGKVVECIDHKAGGRHVAVKIVKN
VDRYCEAARSEIQVLEHLNTTDPNSTFRCVQMLEWFEHHGHICIVFELLG
LSTYDFIKENGFLPFRLDHIRKMAYQICKSVNFLHSNKLTHTDLKPENIL
FVQSDYTEAYNPKIKRDERTLINPDIKVVDFGSATYDDEHHSTLVSTRHY
RAPEVILALGWSQPCDVWSIGCILIEYYLGFTVFPTHDSKEHLAMMERIL
GPLPKHMIQKTRKRKYFHHDRLDWDEHSSAGRYVSRACKPLKEFMLSQDV
EHERLFDLIQKMLEYDPAKRITLREALKHPFFDLLKK
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 chain6g33 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6g33 Halogen-Aromatic pi Interactions Modulate Inhibitor Residence Times.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		G168 F172 V175 A189 F241 L244 E292 L295
Binding residue
(residue number reindexed from 1)		G23 F27 V30 A44 F96 L99 E147 L150
Annotation score1
Binding affinityMOAD: Kd~7nM
Enzymatic activity
Catalytic site (original residue number in PDB) D288 K290 N293 D325 T342
Catalytic site (residue number reindexed from 1) D143 K145 N148 D180 T197
Enzyme Commision number 2.7.12.1: dual-specificity 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:6g33, PDBe:6g33, PDBj:6g33
PDBsum6g33
PubMed29601130
UniProtP49759|CLK1_HUMAN Dual specificity protein kinase CLK1 (Gene Name=CLK1)

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