Structure of PDB 2wyw Chain C Binding Site BS01

Receptor Information
>2wyw Chain C (length=258) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLTVDLSGKKALVMGVTNQRSLGFAIAAKLKEAGAEVALSYQAERLRPEA
EKLAEALGGALLFRADVTQDEELDALFAGVKEAFGGLDYLVHAIAFAPRE
AMEGRYIDTRRQDWLLALEVSAYSLVAVARRAEPLLREGGGIVTLTYYAS
EKVVPKYNVMAIAKAALEASVRYLAYELGPKGVRVNAISAGPVRTVAARS
IPGFTKMYDRVAQTAPLRRNITQEEVGNLGLFLLSPLASGITGEVVYVDA
GYHIMGME
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 chain2wyw Chain C Residue 1259 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2wyw High-resolution structures of Thermus thermophilus enoyl-acyl carrier protein reductase in the apo form, in complex with NAD+ and in complex with NAD+ and triclosan.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G15 T17 S21 L22 Q42 D66 V67 A93 I94 A95 V120 L145 T146 K164 A190 P192 V193 T195 A197
Binding residue
(residue number reindexed from 1)		G15 T17 S21 L22 Q42 D66 V67 A93 I94 A95 V120 L145 T146 K164 A190 P192 V193 T195 A197
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S21 Y147 Y157 M160 K164
Catalytic site (residue number reindexed from 1) S21 Y147 Y157 M160 K164
Enzyme Commision number 1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0006633 fatty acid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2wyw, PDBe:2wyw, PDBj:2wyw
PDBsum2wyw
PubMed23027736
UniProtQ5SLI9

[Back to BioLiP]