Structure of PDB 1f8f Chain A Binding Site BS03

Receptor Information
>1f8f Chain A (length=362) Species: 471 (Acinetobacter calcoaceticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKDIIAAVTPCKGADFELQALKIRQPQGDEVLVKVVATGMCHTDLIVRDQ
KYPVPLPAVLGHEGSGIIEAIGPNVTELQVGDHVVLSYGYCGKCTQCNTG
NPAYCSEFFGRNFSGADSEGNHALCVNDHFFAQSSFATYALSRENNTVKV
TKDVPIELLGPLGCGIQTGAGACINALKVTPASSFVTWGAGAVGLSALLA
AKVCGASIIIAVDIVESRLELAKQLGATHVINSKTQDPVAAIKEITDGGV
NFALESTGSPEILKQGVDALGILGKIAVVGAPQLGTTAQFDVNDLLLGGK
TILGVVEGSGSPKKFIPELVRLYQQGKFPFDQLVKFYAFDEINQAAIDSR
KGITLKPIIKIA
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 chain1f8f Chain A Residue 375 [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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PDB1f8f Crystal Structure of Benzyl Alcohol Dehydrogenase from Acinetobacter calcoaceticus
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H45 C173 G200 V202 D222 R227 S265 T266 V288 V315 E316
Binding residue
(residue number reindexed from 1)		H42 C164 G191 V193 D213 R218 S256 T257 V279 V306 E307
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) C44 H45 T46 I49 H65 E66 C94 C97 C100 C108 F112 C173 T177 K365
Catalytic site (residue number reindexed from 1) C41 H42 T43 I46 H62 E63 C91 C94 C97 C105 F109 C164 T168 K356
Enzyme Commision number 1.1.1.1: alcohol dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0046872 metal ion binding
GO:0051903 S-(hydroxymethyl)glutathione dehydrogenase [NAD(P)+] activity
Biological Process
GO:0046294 formaldehyde catabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1f8f, PDBe:1f8f, PDBj:1f8f
PDBsum1f8f
PubMed
UniProtQ59096

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