Structure of PDB 6u8s Chain B Binding Site BS02
Receptor Information
>6u8s Chain B (length=376) Species:
9606
(Homo sapiens) [
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MADYLISGGTSYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVD
LTSALTKKITLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQ
ANEVRKVKKYYPLASKDAKKQLLCGAAIGTHEDDKYRLDLLAQAGVDVVV
LDSSQGNSIFQINMIKYIKDKYPNLQVIGGNVVTAAQAKNLIDAGVDALR
VGMGSGSICITQEVLACGRPQATAVYKVSEYARRFGVPVIADGGIQNVGH
IAKALALGASTVMMGSLLAATTEAPGEYFFSDGIRLKKYRGMGSLDAMIK
VAQGVSGAVQDKGSIHKFVPYLIAGIQHSCQDIGAKSLTQVRAMMYSGEL
KFEKRTSSAQVEGGVHSLHSYEKRLF
Ligand information
Ligand ID
NAD
InChI
InChI=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
InChIKey
BAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
Software
SMILES
CACTVS 3.341
NC(=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 1.5.0
c1cc(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 3.341
NC(=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 1.5.0
c1cc(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
Formula
C21 H27 N7 O14 P2
Name
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBL
CHEMBL1234613
DrugBank
DB14128
ZINC
PDB chain
6u8s Chain B Residue 602 [
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Receptor-Ligand Complex Structure
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PDB
6u8s
Cryo-EM structures demonstrate human IMPDH2 filament assembly tunes allosteric regulation.
Resolution
3.14 Å
Binding residue
(original residue number in PDB)
T252 H253 D274 S276 F282 N303 M325 C331 Q441
Binding residue
(residue number reindexed from 1)
T130 H131 D152 S154 F160 N181 M203 C209 Q303
Annotation score
4
Enzymatic activity
Enzyme Commision number
1.1.1.205
: IMP dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166
nucleotide binding
GO:0003677
DNA binding
GO:0003723
RNA binding
GO:0003824
catalytic activity
GO:0003938
IMP dehydrogenase activity
GO:0005515
protein binding
GO:0016491
oxidoreductase activity
GO:0046872
metal ion binding
Biological Process
GO:0006164
purine nucleotide biosynthetic process
GO:0006177
GMP biosynthetic process
GO:0006183
GTP biosynthetic process
GO:0007623
circadian rhythm
GO:0046651
lymphocyte proliferation
GO:0071353
cellular response to interleukin-4
GO:0097294
'de novo' XMP biosynthetic process
Cellular Component
GO:0005576
extracellular region
GO:0005634
nucleus
GO:0005737
cytoplasm
GO:0005778
peroxisomal membrane
GO:0005829
cytosol
GO:0016020
membrane
GO:0034774
secretory granule lumen
GO:0070062
extracellular exosome
GO:1904813
ficolin-1-rich granule lumen
View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:6u8s
,
PDBe:6u8s
,
PDBj:6u8s
PDBsum
6u8s
PubMed
31999252
UniProt
P12268
|IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (Gene Name=IMPDH2)
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