Structure of PDB 4b4o Chain E Binding Site BS01

Receptor Information
>4b4o Chain E (length=295) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRVLVGGGTGFIGTALTQLLNARGHEVTLVSRKPGPGRITWDELAASGLP
SCDAAVNLAGENILNPLRRWNETFQKEVLGSRLETTQLLAKAITKAPQPP
KAWVLVTGVAYYQPSLTAEYDEDSPGGDFDFFSNLVTKWEAAARLPGDST
RQVVVRSGVVLGRGGGAMGHMLLPFRLGLGGPIGSGHQFFPWIHIGDLAG
ILTHALEANHVHGVLNGVAPSSATNAEFAQTFGAALGRRAFIPLPSAVVQ
AVFGRQRAIMLLEGQKVIPRRTLATGYQYSFPELGAALKEIAENL
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 chain4b4o Chain E Residue 999 [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]
PDB4b4o Crystal Structure of Human Epimerase Family Protein Sdr39U1 (Isoform2) with Nadph
Resolution2.7 Å
Binding residue
(original residue number in PDB)		T9 G10 F11 I12 S31 R32 L58 G60 E61 S81 R82 V106 W139 S157 V160
Binding residue
(residue number reindexed from 1)		T9 G10 F11 I12 S31 R32 L58 G60 E61 S81 R82 V106 W139 S157 V160
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
Cellular Component
GO:0005634 nucleus
GO:0005739 mitochondrion

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4b4o, PDBe:4b4o, PDBj:4b4o
PDBsum4b4o
PubMed
UniProtQ9NRG7|D39U1_HUMAN Epimerase family protein SDR39U1 (Gene Name=SDR39U1)

[Back to BioLiP]