Structure of PDB 4nr0 Chain B Binding Site BS01

Receptor Information
>4nr0 Chain B (length=259) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFLTGKRALIVGVASKLSIASGIAAAMHREGAELAFTYQNDKLRGRVEEF
ASGWGSRPELCFPCDVADDSQIEAVFAALGKHWDGLDIIVHSVGFAPGDQ
LDGDFTAVTTREGFRIAHDISAYSFIALAKAGREMMKGRNGSLLTLSYLG
AERTMPNYNVMGMAKASLEAGVRYLAGSLGAEGTRVNAVSAGPIRTLAAS
GIKSFRKMLAANERQTPLRRNVTIEEVGNAGAFLCSDLASGISGEILYVD
GGFNTTAMG
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 chain4nr0 Chain B Residue 301 [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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PDB4nr0 Crystal Structures of Pseudomonas aeruginosa Enoyl-ACP Reductase (FabI) in the Presence and Absence of NAD+ and Triclosan
Resolution1.799 Å
Binding residue
(original residue number in PDB)		G13 A15 S19 I20 Q40 D66 V67 V94 G95 S148 Y149 K166 A192 P194 I195 T197 A199
Binding residue
(residue number reindexed from 1)		G12 A14 S18 I19 Q39 D65 V66 V93 G94 S147 Y148 K165 A191 P193 I194 T196 A198
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Y159 K166
Catalytic site (residue number reindexed from 1) Y158 K165
Enzyme Commision number 1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).
Gene Ontology
Molecular Function
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0030497 fatty acid elongation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4nr0, PDBe:4nr0, PDBj:4nr0
PDBsum4nr0
PubMed
UniProtQ9ZFE4|FABI_PSEAE Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (Gene Name=fabI)

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