Structure of PDB 4jbi Chain F Binding Site BS01

Receptor Information
>4jbi Chain F (length=333) Species: 178306 (Pyrobaculum aerophilum str. IM2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HEMRAAAFSTPGLENLKLVEAETPRPGPGEVLIRVKYAGVNPLDYNVVAG
AVKASPMPHIPGSEFAGVVEEAGPGVTGVSRGDPVVVYNRLYCGHCRQCL
TGWTQMCEVTGGGIIGIVTQGGYAEYAVVPAKNAVATRADLKEAATLPIG
ALTAWNMAYRASISPGEKVAVVGATGNVGIYAVQFAKLLGGEVYAISRRK
AKVESILKSAGADAVLTPDEAKSAAPFDVVLDPTGSASWDLSFGVLGRGG
RYVTAGALTGAEVRLDLRRLYGMQILVIGATGGRRADFNTVVRLLEAGRI
KAFLHNVYPLADVRKALEELRSPERVGKVLIAP
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/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/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-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)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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)C1=CN(C=CC1)[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 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain4jbi Chain F 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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PDB4jbi Physicochemical Characterization of a Thermostable Alcohol Dehydrogenase from Pyrobaculum aerophilum.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		P40 I147 T151 G171 T173 G174 N175 V176 S195 R196 R197 P231 A253 G254 L256 T257 T279 G280 R323
Binding residue
(residue number reindexed from 1)		P42 I149 T153 G173 T175 G176 N177 V178 S197 R198 R199 P233 A255 G256 L258 T259 T281 G282 R325
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) N39 P40 L41 N44 S61 E62 C91 C94 C97 C105 G109 I147 T151 K326
Catalytic site (residue number reindexed from 1) N41 P42 L43 N46 S63 E64 C93 C96 C99 C107 G111 I149 T153 K328
Enzyme Commision number 1.1.1.1: alcohol dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0030554 adenyl nucleotide binding
GO:0043168 anion binding
GO:0046872 metal ion binding
Biological Process
GO:0051262 protein tetramerization

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4jbi, PDBe:4jbi, PDBj:4jbi
PDBsum4jbi
PubMed23755111
UniProtQ8ZUP0

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