Structure of PDB 1q9s Chain A Binding Site BS03

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 IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain1q9s Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 F23 G24 R25 G26 T34 N36 I53 V69 S71 N75 P76 Y77 Y78 E86 R111 K114 L122 I126 D129
Binding residue
(residue number reindexed from 1)		G16 F17 G18 R19 G20 T28 N30 I47 V63 S65 N69 P70 Y71 Y72 E80 R105 K108 L116 I120 D123
Annotation score2
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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