Structure of PDB 1r0l Chain A Binding Site BS01

Receptor Information
>1r0l Chain A (length=378) Species: 542 (Zymomonas mobilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPRTVTVLGATGSIGHSTLDLIERNLDRYQVIALTANRNVKDLADAAKRT
NAKRAVIADPSLYNDLKEALAGSSVEAAAGADALVEAAMMGADWTMAAII
GCAGLKATLAAIRKGKTVALANKESLVSAGGLMIDAVREHGTTLLPVDSE
HNAIFQCFPHHNRDYVRRIIITASGGPFRTTSLAEMATVTPERAVQGAKI
SIDSATMMNKGLELIEAFHLFQIPLEKFEILVHPQSVIHSMVEYLDGSIL
AQIGSPDMRTPIGHTLAWPKRMETPAESLDFTKLRQMDFEAPDYERFPAL
TLAMESIKSGGARPAVMNAANEIAVAAFLDKKIGFLDIAKIVEKTLDHYT
PATPSSLEDVFAIDNEARIQAAALMESL
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-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)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain1r0l Chain A Residue 400 [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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PDB1r0l Crystal structure of 1-deoxy-d-xylulose-5-phosphate reductoisomerase from Zymomonas mobilis at 1.9-A resolution.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		G11 T13 N39 R40 N41 I101 A105
Binding residue
(residue number reindexed from 1)		G9 T11 N37 R38 N39 I99 A103
Annotation score4
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: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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1r0l, PDBe:1r0l, PDBj:1r0l
PDBsum1r0l
PubMed15063313
UniProtQ9X5F2|DXR_ZYMMO 1-deoxy-D-xylulose 5-phosphate reductoisomerase (Gene Name=dxr)

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