Structure of PDB 3tq8 Chain A Binding Site BS01

Receptor Information
>3tq8 Chain A (length=171) Species: 777 (Coxiella burnetii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIITLIAAMDKNRLIGRNNELPWHLPADLAHFKSITLGKPIVMGRRTFDS
IGKPLPHRRNIVITQQKNLIIEGCDIFYSLDDALSALTKEPEVIIIGGAR
IFKEALPKADKMILTIINHSFEGDVYFPEWNDKEWKITSQIKHERDNPYP
FQFLELRRLENLYFQGHHHHH
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 chain3tq8 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tq8 Structural genomics for drug design against the pathogen Coxiella burnetii.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A7 A8 I15 N19 E20 L21 G44 R45 R46 T47 I63 T64 Q65 Q66 Y78 I96 G98 A99 R100 I101 E104 V125
Binding residue
(residue number reindexed from 1)		A7 A8 I15 N19 E20 L21 G44 R45 R46 T47 I63 T64 Q65 Q66 Y78 I96 G98 A99 R100 I101 E104 V125
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) I6 L21 W23 D28 L29 F32 L55 V93 T115
Catalytic site (residue number reindexed from 1) I6 L21 W23 D28 L29 F32 L55 V93 T115
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
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:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3tq8, PDBe:3tq8, PDBj:3tq8
PDBsum3tq8
PubMed26033498
UniProtQ83AB2

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