Structure of PDB 1ai9 Chain B Binding Site BS01
Receptor Information
>1ai9 Chain B (length=192) Species:
5476
(Candida albicans) [
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MLKPNVAIIVAALKPALGIGYKGKMPWRLRKEIRYFKDVTTRTTKPNTRN
AVIMGRKTWESIPQKFRPLPDRLNIILSRSYENEIIDDNIIHASSIESSL
NLVSDVERVFIIGGAEIYNELINNSLVSHLLITEIEHPSPESIEMDTFLK
FPLESWTKQPKSELQKFVGDTVLEDDIKEGDFTYNYTLWTRK
Ligand information
Ligand ID
NDP
InChI
InChI=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
InChIKey
ACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(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 3.341
NC(=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 3.341
NC(=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 1.5.0
c1nc(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
Formula
C21 H30 N7 O17 P3
Name
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBL
CHEMBL407009
DrugBank
DB02338
ZINC
ZINC000008215411
PDB chain
1ai9 Chain B Residue 193 [
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Receptor-Ligand Complex Structure
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PDB
1ai9
X-ray crystallographic studies of Candida albicans dihydrofolate reductase. High resolution structures of the holoenzyme and an inhibited ternary complex.
Resolution
1.85 Å
Binding residue
(original residue number in PDB)
A11 I19 G23 K24 M25 G55 R56 K57 T58 L77 S78 R79 I112 G114 E116 I117 E120
Binding residue
(residue number reindexed from 1)
A11 I19 G23 K24 M25 G55 R56 K57 T58 L77 S78 R79 I112 G114 E116 I117 E120
Annotation score
4
Enzymatic activity
Catalytic site (original residue number in PDB)
M25 W27 E32 I33 F36 L69 V109 T133
Catalytic site (residue number reindexed from 1)
M25 W27 E32 I33 F36 L69 V109 T133
Enzyme Commision number
1.5.1.3
: dihydrofolate reductase.
Gene Ontology
Molecular Function
GO:0004146
dihydrofolate reductase activity
GO:0016491
oxidoreductase activity
GO:0050661
NADP binding
Biological Process
GO:0006730
one-carbon metabolic process
GO:0046452
dihydrofolate metabolic process
GO:0046654
tetrahydrofolate biosynthetic process
GO:0046655
folic acid metabolic process
Cellular Component
GO:0005739
mitochondrion
View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:1ai9
,
PDBe:1ai9
,
PDBj:1ai9
PDBsum
1ai9
PubMed
9374515
UniProt
P22906
|DYR_CANAX Dihydrofolate reductase (Gene Name=DFR1)
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