Structure of PDB 1t1r Chain B Binding Site BS02

Receptor Information
>1t1r Chain B (length=398) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFS
PRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAA
IVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVD
SEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLAT
MTPDQACRHPNWSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLI
HPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFC
KLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQ
IRFTDIAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS
Ligand information
Ligand IDIMB
InChIInChI=1S/C10H12N2O6P2/c13-19(14,15)10(20(16,17)18)12-9-8-4-2-1-3-7(8)5-6-11-9/h1-6,10H,(H,11,12)(H2,13,14,15)(H2,16,17,18)
InChIKeyJPVMIOWESIQIGB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)C(Nc2nccc1ccccc12)P(=O)(O)O
CACTVS 3.341O[P](O)(=O)C(Nc1nccc2ccccc12)[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)ccnc2NC(P(=O)(O)O)P(=O)(O)O
FormulaC10 H12 N2 O6 P2
Name[(ISOQUINOLIN-1-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC ACID;
(3-ISOQUINOLYLAMINE) METHYLENE-1,1-BISPHOSPHONATE
ChEMBLCHEMBL291727
DrugBank
ZINCZINC000024666638
PDB chain1t1r Chain B Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1t1r Crystallographic Structures of Two Bisphosphonate:1-Deoxyxylulose-5-Phosphate Reductoisomerase Complexes
Resolution2.3 Å
Binding residue
(original residue number in PDB)		K124 D149 S150 E151 W211 M213 E230 P273 M275
Binding residue
(residue number reindexed from 1)		K125 D150 S151 E152 W212 M214 E231 P274 M276
Annotation score1
Binding affinityMOAD: ic50=4uM
PDBbind-CN: -logKd/Ki=5.40,IC50=4uM
BindingDB: IC50=4000nM
Enzymatic activity
Enzyme Commision number 1.1.1.267: 1-deoxy-D-xylulose-5-phosphate reductoisomerase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0030145 manganese ion binding
GO:0030604 1-deoxy-D-xylulose-5-phosphate reductoisomerase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0070402 NADPH binding
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0019288 isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway
GO:0051484 isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway involved in terpenoid biosynthetic process
Cellular Component
GO:1990065 Dxr protein complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1t1r, PDBe:1t1r, PDBj:1t1r
PDBsum1t1r
PubMed15339150
UniProtP45568|DXR_ECOLI 1-deoxy-D-xylulose 5-phosphate reductoisomerase (Gene Name=dxr)

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