Structure of PDB 3q6i Chain D Binding Site BS01

Receptor Information
>3q6i Chain D (length=409) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQPETLRRYRAGEPPLTGSLLIGGAGRVVEPLRAALEKDYDLVGDSFGGL
VFDATGITEPAGLKGLHEFFTPVLRNLGRCGRVVVVGGTPEAAASTNERI
AQRALEGFTRSLGKELRRGATTALVYLSPDAKPAATGLESTMRFLLSAKS
AYVDGQVFSVGADDSTPPADWEKPLDGKVAIVTGAARGIGATIAEVFARD
GAHVVAIDVESNLAETASKVGGTALWLDVTADDAVDKISEHLRDHHGGKA
DILVNNAGITRDKLLANMDDARWDAVLAVNLLAPLRLTEGLVGNGSIGEG
GRVIGLSSIAGIAGNRGQTNYATTKAGMIGITQALAPGLAAKGITINAVA
PGFIETIPLATREGRRLNSLLQGGQPVDVAEAIAYFASPASNAVTGNVIR
VCGQAMIGA
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)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)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]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)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain3q6i Chain D Residue 4 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3q6i Crystal structure of holoFabG4
Resolution2.59 Å
Binding residue
(original residue number in PDB)		G220 R223 I225 D244 V245 L266 D267 V268 N295 A296 G297 V318 L345 S347 Y360 K364 I393
Binding residue
(residue number reindexed from 1)		G184 R187 I189 D208 V209 L227 D228 V229 N256 A257 G258 V279 L306 S308 Y321 K325 I354
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) S347 Y360 K364
Catalytic site (residue number reindexed from 1) S308 Y321 K325
Enzyme Commision number 1.1.1.100: 3-oxoacyl-[acyl-carrier-protein] reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
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
Biological Process
GO:0030497 fatty acid elongation
GO:0035336 long-chain fatty-acyl-CoA metabolic process
GO:0046459 short-chain fatty acid metabolic process
GO:0046677 response to antibiotic
Cellular Component
GO:0005576 extracellular region
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3q6i, PDBe:3q6i, PDBj:3q6i
PDBsum3q6i
PubMed
UniProtO53665

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