Structure of PDB 1q9s Chain A Binding Site BS02

Receptor Information
>1q9s Chain A (length=149) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IMRHLPYFCRGQVVRGFGRGSKQLGIPTANFPEQVVDNLPADISTGIYYG
WASVGSGDVHKMVVSIGWNPYYKNTKKSMETHIMHTFKEDFYGEILNVAI
VGYLRPEKNFDSLESLISAIQGDIEEAKKRLELPEYLKIKEDNFFQVSK
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain1q9s Chain A Residue 301 [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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PDB1q9s Ligand binding-induced conformational changes in riboflavin kinase: structural basis for the ordered mechanism.
Resolution2.42 Å
Binding residue
(original residue number in PDB)		G22 G24 G26 S27 P33 T34 I89 F93 D96 F97 Y98
Binding residue
(residue number reindexed from 1)		G16 G18 G20 S21 P27 T28 I83 F87 D90 F91 Y92
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.26: riboflavin kinase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008531 riboflavin kinase activity
GO:0016301 kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0006771 riboflavin metabolic process
GO:0006915 apoptotic process
GO:0009231 riboflavin biosynthetic process
GO:0009398 FMN biosynthetic process
GO:0016310 phosphorylation
GO:0033864 positive regulation of NAD(P)H oxidase activity
GO:0072388 flavin adenine dinucleotide biosynthetic process
GO:0072593 reactive oxygen species metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1q9s, PDBe:1q9s, PDBj:1q9s
PDBsum1q9s
PubMed14580199
UniProtQ969G6|RIFK_HUMAN Riboflavin kinase (Gene Name=RFK)

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