Structure of PDB 4fgg Chain A Binding Site BS01

Receptor Information
>4fgg Chain A (length=163) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFES
IGKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIFGGQTLFE
EMIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPH
TFLHLIRKKLVPR
Ligand information
Ligand ID0U5
InChIInChI=1S/C31H36N6O3/c1-6-9-25-24(30(32)36-31(33)35-25)16-20-15-21(29(40-5)27(17-20)39-4)12-13-28(38)37-26(14-19(2)3)23-11-8-7-10-22(23)18-34-37/h7-8,10-15,17-18,26H,6,9,16H2,1-5H3,(H4,32,33,35,36)/b13-12+/t26-/m0/s1
InChIKeyFJDNNCPVIFOVAR-JYSHFMIGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCc1c(c(nc(n1)N)N)Cc2cc(c(c(c2)OC)OC)C=CC(=O)N3C(c4ccccc4C=N3)C=C(C)C
CACTVS 3.370CCCc1nc(N)nc(N)c1Cc2cc(OC)c(OC)c(C=CC(=O)N3N=Cc4ccccc4[CH]3C=C(C)C)c2
CACTVS 3.370CCCc1nc(N)nc(N)c1Cc2cc(OC)c(OC)c(\C=C\C(=O)N3N=Cc4ccccc4[C@@H]3C=C(C)C)c2
OpenEye OEToolkits 1.7.6CCCc1c(c(nc(n1)N)N)Cc2cc(c(c(c2)OC)OC)/C=C/C(=O)N3C(c4ccccc4C=N3)C=C(C)C
ACDLabs 12.01O=C(\C=C\c1cc(cc(OC)c1OC)Cc2c(nc(nc2N)N)CCC)N4N=Cc3ccccc3C4\C=C(/C)C
FormulaC31 H36 N6 O3
Name(2E)-3-{5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one
ChEMBL
DrugBank
ZINCZINC000098207869
PDB chain4fgg Chain A Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fgg Inhibition of Bacterial Dihydrofolate Reductase by 6-Alkyl-2,4-diaminopyrimidines.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L5 V6 A7 L20 D27 L28 V31 K32 L54 P55 R57 F92
Binding residue
(residue number reindexed from 1)		L6 V7 A8 L21 D28 L29 V32 K33 L55 P56 R58 F93
Annotation score1
Binding affinityMOAD: Ki=4.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) L5 L20 W22 D27 L28 V31 L54 V89 T111
Catalytic site (residue number reindexed from 1) L6 L21 W23 D28 L29 V32 L55 V90 T112
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:4fgg, PDBe:4fgg, PDBj:4fgg
PDBsum4fgg
PubMed22930550
UniProtP0A017|DYR_STAAU Dihydrofolate reductase (Gene Name=folA)

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