BioLiP

Receptor Information

>4fda Chain A (length=243) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MHYLPVAIVTGATRGIGKAICQKLFQKGLSCIILGSTKESIERRGQLQSG
LSYQRQCAIAIDFKKWPHWLDYESYDGIEYFKDRPPLKQKYSTLFDPCNK
WSNNERRYYVNLLINCAGLTQESLSVRTTASQIQDIMNVNFMSPVTMTNI
CIKYMMKSQRRWPELSGQARPTIVNISSILHSGKMKVPGTSVYSASKAAL
SRFTEVLAAEMEPRNIRCFTISPGLGTSAPAEIAEEVWSLYSR

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

4fda Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	4fda Crystal structure of Saccharomyces cerevisiae 3-oxoacyl-[acyl-carrier-protein] reductase complexed with NADPH
Resolution	2.1 Å
Binding residue (original residue number in PDB)	G11 T13 R14 S36 S40 I65 F67 A121 G122 T124 Q125 V143 T195 Y198
Binding residue (residue number reindexed from 1)	G11 T13 R14 S36 S40 I61 F63 A117 G118 T120 Q121 V139 T190 Y193
Annotation score	4

Catalytic site (original residue number in PDB)	G15
Catalytic site (residue number reindexed from 1)	G15
Enzyme Commision number	1.1.1.100: 3-oxoacyl-[acyl-carrier-protein] reductase.

	Molecular Function
GO:0004316	3-oxoacyl-[acyl-carrier-protein] reductase (NADPH) activity
GO:0016491	oxidoreductase activity
GO:0016614	oxidoreductase activity, acting on CH-OH group of donors
GO:0016616	oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0048038	quinone binding

	Biological Process
GO:0006631	fatty acid metabolic process
GO:0006633	fatty acid biosynthetic process
GO:0009060	aerobic respiration

	Cellular Component
GO:0005739	mitochondrion

PDB	RCSB:4fda, PDBe:4fda, PDBj:4fda
PDBsum	4fda
PubMed
UniProt	P35731\|FABG_YEAST 3-oxoacyl-[acyl-carrier-protein] reductase (Gene Name=OAR1)

[Back to BioLiP]

Structure of PDB 4fda Chain A Binding Site BS01