Structure of PDB 5ovl Chain B Binding Site BS01

Receptor Information
>5ovl Chain B (length=230) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATAGRPAFVSRSVLVTGGNRGIGLAIARRLAADGHKVAVTHRGSGAPDDL
FGVQCDVTDSAAVDRAFKEVEEHQGPVEVLVANAGISKDAFLMRMTEERF
EEVINTNLTGAFRCAQRASRTMQRKRFGRIIFIGSVSGMWGIGNQANYAA
AKAGLIGMARSISRELAKAGVTANVVAPGYIDTGALDFIPAKRVGTAEEV
AGAVSFLASEDASYIAGAVIPVDGGMGMGH
Ligand information
Ligand IDNAP
InChIInChI=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
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(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 3.341NC(=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 3.341NC(=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 1.5.0c1cc(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
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain5ovl Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5ovl Structural rearrangements occurring upon cofactor binding in the Mycobacterium smegmatis beta-ketoacyl-acyl carrier protein reductase MabA.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G30 N32 R33 G34 I35 R55 D69 V70 N96 A97 G98 I99 T119 I146 S148 Y161 K165 G192 I194
Binding residue
(residue number reindexed from 1)		G17 N19 R20 G21 I22 R42 D56 V57 N83 A84 G85 I86 T106 I133 S135 Y148 K152 G179 I181
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G34 S148 Y161 L168
Catalytic site (residue number reindexed from 1) G21 S135 Y148 L155
Enzyme Commision number 1.1.1.100: 3-oxoacyl-[acyl-carrier-protein] reductase.
1.1.1.36: acetoacetyl-CoA reductase.
Gene Ontology
Molecular Function
GO:0004316 3-oxoacyl-[acyl-carrier-protein] reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0018454 acetoacetyl-CoA reductase activity
GO:0050661 NADP binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0030497 fatty acid elongation
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ovl, PDBe:5ovl, PDBj:5ovl
PDBsum5ovl
PubMed29717709
UniProtP71534|MABA_MYCS2 3-oxoacyl-[acyl-carrier-protein] reductase MabA (Gene Name=mabA)

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