Structure of PDB 1n7h Chain A Binding Site BS01

Receptor Information
>1n7h Chain A (length=331) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKIALITGITGQDGSYLTEFLLGKGYEVHGLIRRSSNFNTQRINHIYALM
KLHYADLTDASSLRRWIDVIKPDEVYNLAAQSHVAVSFEIPDYTADVVAT
GALRLLEAVRSHTIDSGRTVKYYQAGSSEMFGSTPPPQSETTPFHPRSPY
AASKCAAHWYTVNYREAYGLFACNGILFNHESPRRGENFVTRKITRALGR
IKVGLQTKLFLGNLQASRDWGFAGDYVEAMWLMLQQEKPDDYVVATEEGH
TVEEFLDVSFGYLGLNWKDYVEIDQRYFRPAEVDNLQGDASKAKEVLGWK
PQVGFEKLVKMMVDEDLELAKREKVLVDAGY
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 chain1n7h Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1n7h The structure of the MUR1 GDP-mannose 4,6-dehydratase from A. thaliana: Implications for ligand binding and specificity.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G35 T37 G38 Q39 D40 R60 D91 L92 L113 A114 A115 S117 A160 G161 S162 Y185 K189 L212 N214 H215 R220
Binding residue
(residue number reindexed from 1)		G8 T10 G11 Q12 D13 R33 D56 L57 L78 A79 A80 S82 A125 G126 S127 Y150 K154 L177 N179 H180 R185
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S162 S163 E164 Y185 K189
Catalytic site (residue number reindexed from 1) S127 S128 E129 Y150 K154
Enzyme Commision number 4.2.1.47: GDP-mannose 4,6-dehydratase.
Gene Ontology
Molecular Function
GO:0005525 GTP binding
GO:0008446 GDP-mannose 4,6-dehydratase activity
GO:0016829 lyase activity
Biological Process
GO:0009826 unidimensional cell growth
GO:0019673 GDP-mannose metabolic process
GO:0042350 GDP-L-fucose biosynthetic process
GO:0042351 'de novo' GDP-L-fucose biosynthetic process
Cellular Component
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:1n7h, PDBe:1n7h, PDBj:1n7h
PDBsum1n7h
PubMed12501186
UniProtP93031|GMD2_ARATH GDP-mannose 4,6 dehydratase 2 (Gene Name=MUR1)

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