Structure of PDB 3ix9 Chain A Binding Site BS01

Receptor Information
>3ix9 Chain A (length=166) Species: 1313 (Streptococcus pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKKIVAIWAQDEEGVIGKDNRLPWYLPAELQHFKETTLNHAILMGRVTFD
GMGRRLLPKRETLILTRNPEEKIDGVATFHDVQSVLDWYSAQEKNLYIVG
GKQIFQAFEPYLDEVIVTHIHARVEGDTYFPAEFDLSLFETVSSKFYTKD
EKNPYDFTIQYRKRKE
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 chain3ix9 Chain A Residue 193 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ix9 Kinetic and structural characterization of dihydrofolate reductase from Streptococcus pneumoniae
Resolution1.95 Å
Binding residue
(original residue number in PDB)		W9 A10 I17 N21 R22 L23 G46 R47 V48 T49 L66 T67 R68 H81 V100 G101 G102 K103 Q104 I105
Binding residue
(residue number reindexed from 1)		W8 A9 I16 N20 R21 L22 G45 R46 V47 T48 L65 T66 R67 H80 V99 G100 G101 K102 Q103 I104
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) I8 L23 W25 E30 L31 F34 L58 L97 T119
Catalytic site (residue number reindexed from 1) I7 L22 W24 E29 L30 F33 L57 L96 T118
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
Gene Ontology
Molecular Function
GO:0004146 dihydrofolate reductase activity
GO:0005515 protein binding
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
GO:0046677 response to antibiotic
Cellular Component
GO:0005829 cytosol

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Biological Process
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Cellular Component
External links
PDB RCSB:3ix9, PDBe:3ix9, PDBj:3ix9
PDBsum3ix9
PubMed19950924
UniProtQ54801|DYR_STRPN Dihydrofolate reductase (Gene Name=dhfR)

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