Structure of PDB 4fw8 Chain D Binding Site BS01

Receptor Information
>4fw8 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 IDNAI
InChIInChI=1S/C21H29N7O14P2/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/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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
FormulaC21 H29 N7 O14 P2
Name1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
NADH
ChEMBLCHEMBL1234616
DrugBankDB00157
ZINCZINC000008215403
PDB chain4fw8 Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fw8 Crystal structure of hexanoyl-CoA bound to beta-ketoacyl reductase FabG4 of Mycobacterium tuberculosis
Resolution2.79 Å
Binding residue
(original residue number in PDB)		G220 R223 I225 D244 V245 D267 V268 N295 G297 L345 S347 Y360 K364 I393
Binding residue
(residue number reindexed from 1)		G184 R187 I189 D208 V209 D228 V229 N256 G258 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:4fw8, PDBe:4fw8, PDBj:4fw8
PDBsum4fw8
PubMed23163771
UniProtO53665

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