Structure of PDB 7dn1 Chain B Binding Site BS01

Receptor Information
>7dn1 Chain B (length=280) Species: 5480 (Candida parapsilosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMGEIESYCNKELGPLPTKAPTLSKNVLDLFSLKGKVASVTGSSGGIGWA
VAEAYAQAGADVAIWYNSHPADEKAEHLQKTYGVRSKAYKCNISDPKSVE
ETISQQEKDFGTIDVFVANAGVPWTEGPEINVDNYDSWNKIINLDLNGVY
YCAHTVGKIFKKNGKGSLVITSSMSGTIVNVPQLQAAYNAAKAACTHLTK
SLAVEWAPFARVNCVSPGYIATEISDFVEKDMKAKWWQLTPLGREGLAQE
LVGAYLYLASNASTYTTGANLAVDGGYTCP
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 chain7dn1 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7dn1 Oligomeric interactions maintain active-site structure in a noncooperative enzyme family.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		G41 S43 G44 G45 I46 N66 S67 H68 N91 I92 N118 A119 G120 L143 T170 S172 Y187 K191 P216 G217 I219 T221
Binding residue
(residue number reindexed from 1)		G42 S44 G45 G46 I47 N67 S68 H69 N92 I93 N119 A120 G121 L144 T171 S173 Y188 K192 P217 G218 I220 T222
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003674 molecular_function
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0050664 oxidoreductase activity, acting on NAD(P)H, oxygen as acceptor
Biological Process
GO:0008150 biological_process
Cellular Component
GO:0005575 cellular_component

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7dn1, PDBe:7dn1, PDBj:7dn1
PDBsum7dn1
PubMed35801308
UniProtG8BHG6

[Back to BioLiP]