Structure of PDB 6vsp Chain B Binding Site BS01

Receptor Information
>6vsp Chain B (length=252) Species: 615 (Serratia marcescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FQGRFDNKVVVITGAGNGMGEAAARRFSAEGAIVVLADWAKEAVDKVAAS
LPKGRAMAVHIDVSDHVAVEKMMNEVAEKLGRIDVLLNNAGVHVAGSVLE
TSIDDWRRIAGVDIDGVVFCSKFALPHLLKTKGCIVNTASVSGLGGDWGA
AYYCAAKGAVVNLTRAMALDHGGDGVRINSVCPSLVKTNMTNGWPQEIRD
KFNERIALGRAAEPEEVAAVMAFLASDDASFINGANIPVDGGATASDGAP
KI
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain6vsp 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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PDB6vsp Phylogenetics-based identification and characterization of a superior 2,3-butanediol dehydrogenase for Zymomonas mobilis expression.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G12 N15 D36 W37 I59 D60 V61 G89
Binding residue
(residue number reindexed from 1)		G14 N17 D38 W39 I61 D62 V63 G91
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) G16 S138 Y151
Catalytic site (residue number reindexed from 1) G18 S140 Y153
Enzyme Commision number 1.1.1.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:6vsp, PDBe:6vsp, PDBj:6vsp
PDBsum6vsp
PubMed33292448
UniProtH9XP47|MBDH_SERMA Meso-2,3-butanediol dehydrogenase (Gene Name=budC)

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