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Receptor Information

>3rsh Chain B (length=247) Species: 243277 (Vibrio cholerae O1 biovar El Tor str. N16961) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MSQFMNLEGKVALVTGASRGIGKAIAELLAERGAKVIGTATSESGAQAIS
DYLGDNGKGMALNVTNPESIEAVLKAITDEFGGVDILVNNAGITRDNLLM
RMKEEEWSDIMETNLTSIFRLSKAVLRGMMKKRQGRIINVGSVVGTMGNA
GQANYAAAKAGVIGFTKSMAREVASRGVTVNTVAPGFIETDMTKLNDEQR
TATLAQVPAGRLGDPREIASAVAFLASPEAAYITGETLHVNGGMYMI

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

3rsh Chain B Residue 255 [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	3rsh Dissecting the Structural Elements for the Activation of beta-Ketoacyl-(Acyl Carrier Protein) Reductase from Vibrio cholerae.
Resolution	1.95 Å
Binding residue (original residue number in PDB)	G16 S18 R19 I21 T41 N63 V64 N90 A91 I93 V140 S142 Y155 K159 P185 G186 I188
Binding residue (residue number reindexed from 1)	G16 S18 R19 I21 T41 N63 V64 N90 A91 I93 V140 S142 Y155 K159 P185 G186 I188
Annotation score	4

Catalytic site (original residue number in PDB)	G20 N114 S142 Q152 Y155 K159
Catalytic site (residue number reindexed from 1)	G20 N114 S142 Q152 Y155 K159
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:0016616	oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0050661	NADP binding
GO:0051287	NAD binding

	Biological Process
GO:0006633	fatty acid biosynthetic process
GO:0030497	fatty acid elongation

PDB	RCSB:3rsh, PDBe:3rsh, PDBj:3rsh
PDBsum	3rsh
PubMed	26553852
UniProt	Q9KQH7\|FABG_VIBCH 3-oxoacyl-[acyl-carrier-protein] reductase FabG (Gene Name=fabG)

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Structure of PDB 3rsh Chain B Binding Site BS01