Structure of PDB 5hf2 Chain X Binding Site BS01

Receptor Information
>5hf2 Chain X (length=157) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFESI
GKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIFGGQTLFEE
MIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHT
FLHLIRK
Ligand information
Ligand IDXNP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(44-46(32,33)34)14(30)10(42-21)5-40-48(37,38)45-47(35,36)39-4-9-13(29)15-20(41-9)27-3-8(18(23)31)1-2-11(27)43-15/h3,6-7,9-11,13-16,20-21,29-30H,1-2,4-5H2,(H2,23,31)(H,35,36)(H,37,38)(H2,22,24,25)(H2,32,33,34)/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyAJKICLDTLPZSPE-MTKBYBFRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C5C(O4)N6C=C(CCC6O5)C(=O)N)O)O)OP(=O)(O)O)N
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@@H]5[C@@H](O4)N6C=C(CC[C@H]6O5)C(=O)N)O)O)OP(=O)(O)O)N
CACTVS 3.385NC(=O)C1=CN2[CH](CC1)O[CH]3[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O[P](O)(O)=O)[CH]4O)n5cnc6c(N)ncnc56)O[CH]23
CACTVS 3.385NC(=O)C1=CN2[C@@H](CC1)O[C@@H]3[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O[P](O)(O)=O)[C@@H]4O)n5cnc6c(N)ncnc56)O[C@@H]23
FormulaC21 H30 N7 O17 P3
NameTricyclic NADPH
ChEMBL
DrugBank
ZINCZINC000584905726
PDB chain5hf2 Chain X Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5hf2 Staphylococcus aureus Dihydrofolate Reductase complexed with cyclized alpha-NADPH anomer and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid (UCP1175)
Resolution1.81 Å
Binding residue
(original residue number in PDB)		I14 N18 G43 R44 K45 T46 S49 L62 T63 S64 G94 Q95 T96 E100 T121
Binding residue
(residue number reindexed from 1)		I14 N18 G43 R44 K45 T46 S49 L62 T63 S64 G94 Q95 T96 E100 T121
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) L5
Catalytic site (residue number reindexed from 1) L5
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:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5hf2, PDBe:5hf2, PDBj:5hf2
PDBsum5hf2
PubMed
UniProtP0A017|DYR_STAAU Dihydrofolate reductase (Gene Name=folA)

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