Structure of PDB 6tq5 Chain D Binding Site BS01

Receptor Information
>6tq5 Chain D (length=240) Species: 5490 (Starmerella magnoliae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSLNALVTGGSRGIGEAISMQLAAEGYSVTIASRGLEQLEAVKAKLPIVK
QGQTHHVWQLDLSDVEAAGSFKGAPLPASSYDVFVSNAGISQFSPIAEHA
DADWQNMLTVNLTAPIALTKAVVKAISDKPRQTPAHIIFISTGLSKRGAP
MVGVYSASKAGIDGFMRSLARELGPKGINVNCVSPGVTRTSMAEGIDPSM
FDLPINGWIEVDAIADAVTYLVKSKNVTGTTVSVDNGYCA
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 chain6tq5 Chain D 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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PDB6tq5 Approaching boiling point stability of an alcohol dehydrogenase through computationally-guided enzyme engineering.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		G15 S17 R18 G19 I20 S39 R40 G41 D67 L68 N93 A94 G95 I96 I146 Y161 K165 T196 M198
Binding residue
(residue number reindexed from 1)		G9 S11 R12 G13 I14 S33 R34 G35 D61 L62 N87 A88 G89 I90 I140 Y155 K159 T190 M192
Annotation score4
External links