Structure of PDB 3wle Chain C Binding Site BS01

Receptor Information
>3wle Chain C (length=335) Species: 5480 (Candida parapsilosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIPSSQYGFVFNKQSGLKLRNDLPVHKPKAGQLLLKVDAVGLCHSDLHVI
YEGLDCGDNYVMGHEIAGTVAAVGDDVINYKVGDRVACVGPNGCGGCKYC
RGAIDNVCKNAFGDWFGLGYDGGYQQYLLVTRPRNLSRIPDNVSADVAAA
STDAVLTPYHAIKMAQVSPTSNILLIGAGGLGGNAIQVAKAFGAKVTVLD
KKKEARDQAKKLGADAVYETLPESISPGSFSACFDFVSVQATFDVCQKYV
EPKGVIMPVGLGAPNLSFNLGDLALREIRILGSFWGTTNDLDDVLKLVSE
GKVKPVVRSAKLKELPEYIEKLRNNAYEGRVVFNP
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 chain3wle Chain C Residue 401 [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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PDB3wle Unconserved substrate-binding sites direct the stereoselectivity of medium-chain alcohol dehydrogenase
Resolution2.164 Å
Binding residue
(original residue number in PDB)		C44 H45 S46 H49 D154 T158 G180 G181 L182 D201 K202 F237 V238 V260 G261 F285 N326 R331
Binding residue
(residue number reindexed from 1)		C43 H44 S45 H48 D153 T157 G179 G180 L181 D200 K201 F236 V237 V259 G260 F284 N325 R330
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) C44 H45 S46 H49 H65 E66 C95 C98 C101 C109 F113 D154 T158 R331
Catalytic site (residue number reindexed from 1) C43 H44 S45 H48 H64 E65 C94 C97 C100 C108 F112 D153 T157 R330
Enzyme Commision number 1.1.1.1: alcohol dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004022 alcohol dehydrogenase (NAD+) activity
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3wle, PDBe:3wle, PDBj:3wle
PDBsum3wle
PubMed24834985
UniProtA1X808

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