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Structure of PDB 5mql Chain A Binding Site BS01

Receptor Information >5mql Chain A (length=231) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] TRIKKISIEGNIAAGKSTFVNILKQLSEDWEVVPEPVARWSNTMSQKNGG NVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERS VYSDRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQ ATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQ EVPILTLDVNEDFKDKYESLVEKVKEFLSTL

Ligand information Ligand ID UDP InChI InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 InChIKey XCCTYIAWTASOJW-XVFCMESISA-N SMILES Software SMILES OpenEye OEToolkits 1.7.0 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O)(O)O)O)O CACTVS 3.370 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O CACTVS 3.370 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O OpenEye OEToolkits 1.7.0 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O ACDLabs 12.01 O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O Formula C9 H14 N2 O12 P2 Name URIDINE-5'-DIPHOSPHATE ChEMBL CHEMBL130266 DrugBank DB03435 ZINC ZINC000004490939 PDB chain 5mql Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 5mql Dual protein kinase and nucleoside kinase modulators for rationally designed polypharmacology. Resolution 3.25 Å Binding residue (original residue number in PDB) A31 G33 K34 S35 T36 R188 R192 D241 F242 K243 Binding residue (residue number reindexed from 1) A13 G15 K16 S17 T18 R159 R163 D212 F213 K214 Annotation score 2

Enzymatic activity Catalytic site (original residue number in PDB) E53 R128 Catalytic site (residue number reindexed from 1) E35 R99 Enzyme Commision number 2.7.1.113: deoxyguanosine kinase. 2.7.1.74: deoxycytidine kinase. 2.7.1.76: deoxyadenosine kinase.

Gene Ontology Molecular Function GO:0004136 deoxyadenosine kinase activity GO:0004137 deoxycytidine kinase activity GO:0004138 deoxyguanosine kinase activity GO:0005515 protein binding GO:0005524 ATP binding GO:0016301 kinase activity GO:0019136 deoxynucleoside kinase activity GO:0042803 protein homodimerization activity GO:0043771 cytidine kinase activity

	Biological Process
GO:0006139	nucleobase-containing compound metabolic process
GO:0006220	pyrimidine nucleotide metabolic process
GO:0009224	CMP biosynthetic process
GO:0016310	phosphorylation
GO:0106383	dAMP salvage
GO:1901135	carbohydrate derivative metabolic process
GO:1901293	nucleoside phosphate biosynthetic process

	Cellular Component
GO:0005634	nucleus
GO:0005654	nucleoplasm
GO:0005737	cytoplasm
GO:0005739	mitochondrion
GO:0005829	cytosol

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