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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 ID

NAP

InChI

InChI=1S/C21H28N7O17P3/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/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

InChIKey

XJLXINKUBYWONI-NNYOXOHSSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341	NC(=O)c1ccc[n+](c1)[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)c1ccc[n+](c1)[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	c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N

Formula

C21 H28 N7 O17 P3

Name

NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE

PDB chain

4fgg Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4fgg Inhibition of Bacterial Dihydrofolate Reductase by 6-Alkyl-2,4-diaminopyrimidines.
Resolution	2.3 Å
Binding residue (original residue number in PDB)	V6 A7 I14 N18 Q19 L20 G43 R44 K45 T46 L62 T63 S64 H77 F92 G94 Q95 T96 E100 T121
Binding residue (residue number reindexed from 1)	V7 A8 I15 N19 Q20 L21 G44 R45 K46 T47 L63 T64 S65 H78 F93 G95 Q96 T97 E101 T122
Annotation score	4

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.

	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

PDB	RCSB:4fgg, PDBe:4fgg, PDBj:4fgg
PDBsum	4fgg
PubMed	22930550
UniProt	P0A017\|DYR_STAAU Dihydrofolate reductase (Gene Name=folA)

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Structure of PDB 4fgg Chain A Binding Site BS02