Structure of PDB 4qec Chain B Binding Site BS01

Receptor Information
>4qec Chain B (length=248) Species: 1282 (Staphylococcus epidermidis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKKNVLITGGFKGIGKQVALEFLKNDYHVCITSRYFEKEKRIPHLFSSYE
ENISFYQLDVTDEEQVNEIINKIVKKFGRLDVLVNNAGISLSDGLLTETK
TTDFNKMINTNILGTYFCMKYALKHMQKVSCGAIVNISSITGLSGFPYSI
LYGSTKHAVIGLTKGAAVEFADKGIKINAVAPGIIKTETLQKEIDSGEFS
EDSISSIHPMQKLGTTLDVAKGIYFLANEDNNFITGHVLSIDGGYLSQ
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)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[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]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)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain4qec Chain B Residue 302 [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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PDB4qec Substrate Specificity of the Lanthipeptide Peptidase ElxP and the Oxidoreductase ElxO.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		K13 G14 I15 S34 R35 K39 D60 V61 N87 A88 G89 I138 Y153 K157 P183 I186
Binding residue
(residue number reindexed from 1)		K12 G13 I14 S33 R34 K38 D59 V60 N86 A87 G88 I137 Y152 K156 P182 I185
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G14 N112 S140 Y153 K157
Catalytic site (residue number reindexed from 1) G13 N111 S139 Y152 K156
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:4qec, PDBe:4qec, PDBj:4qec
PDBsum4qec
PubMed24866416
UniProtI6ZQW6

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