Structure of PDB 3q6i Chain B Binding Site BS01

Receptor Information
>3q6i Chain B (length=425) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFLARQLGPQPETLRRYRAGEPPLTGSLLIGGAGRVVEPLRAALEKDYDL
VGDSFGGLVFDATGITEPAGLKGLHEFFTPVLRNLGRCGRVVVVGGTPEA
AASTNERIAQRALEGFTRSLGKELRRGATTALVYLSPDAKPAATGLESTM
RFLLSAKSAYVDGQVFSVGADDSTPPADWEKPLDGKVAIVTGAARGIGAT
IAEVFARDGAHVVAIDVESAAENLAETASKVGGTALWLDVTADDAVDKIS
EHLRDHHGGKADILVNNAGITRDKLLANMDDARWDAVLAVNLLAPLRLTE
GLVGNGSIGEGGRVIGLSSIAGIAGNRGQTNYATTKAGMIGITQALAPGL
AAKGITINAVAPGFIETQMTAIPLATREVGRRLNSLLQGGQPVDVAEAIA
YFASPASNAVTGNVIRVCGQAMIGA
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 B Residue 3 [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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PDB3q6i Crystal structure of holoFabG4
Resolution2.59 Å
Binding residue
(original residue number in PDB)		G220 R223 I225 D244 V245 D267 V268 N295 G297 Y360 K364 I393
Binding residue
(residue number reindexed from 1)		G192 R195 I197 D216 V217 D239 V240 N267 G269 Y332 K336 I365
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) S347 Y360 K364
Catalytic site (residue number reindexed from 1) S319 Y332 K336
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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