Structure of PDB 1uzn Chain A Binding Site BS01

Receptor Information
>1uzn Chain A (length=239) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKPPFVSRSVLVTGGNRGIGLAIAQRLAADGHKVAVTHRGSGAPKGLFGV
EVDVTDSDAVDRAFTAVEEHQGPVEVLVSNAGLSADAFLMRMTEEKFEKV
INANLTGAFRVAQRASRSMQRNKFGRMIFIGSVSGLWGIGNQANYAASKA
GVIGMARSIARELSKANVTANVVAPGYIDTDMTRALDERIQQGALQFIPA
KRVGTPAEVAGVVSFLASEDASYISGAVIPVDGGMGMGH
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 chain1uzn Chain A Residue 1249 [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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PDB1uzn Crystal Structure of Maba from Mycobacterium Tuberculosis, a Reductase Involved in Long-Chain Fatty Acid Biosynthesis.
Resolution1.91 Å
Binding residue
(original residue number in PDB)		G22 N24 R25 I27 R47 D61 V62 A89 G90
Binding residue
(residue number reindexed from 1)		G14 N16 R17 I19 R39 D53 V54 A81 G82
Annotation score4
Binding affinityMOAD: Kd=11.2uM
Enzymatic activity
Catalytic site (original residue number in PDB) G26 S140 Y153 K157
Catalytic site (residue number reindexed from 1) G18 S132 Y145 K149
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:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0018454 acetoacetyl-CoA reductase activity
GO:0070402 NADPH binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0046459 short-chain fatty acid metabolic process
GO:0071768 mycolic acid biosynthetic process
Cellular Component
GO:0005576 extracellular region
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1uzn, PDBe:1uzn, PDBj:1uzn
PDBsum1uzn
PubMed12079383
UniProtP9WGT3|MABA_MYCTU 3-oxoacyl-[acyl-carrier-protein] reductase MabA (Gene Name=mabA)

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