Structure of PDB 4lk3 Chain F Binding Site BS01

Receptor Information
>4lk3 Chain F (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKRILITGGAGFVGSHLTDKLMMDGHEVTVVDNFFTGRKRNVEHWIGHEN
FELINHDVVEPLYIEVDQIYHLASPYNPIKTLKTNTIGTLNMLGLAKRVG
ARLLLASTSEVYEGKAVAETMCYAYMKQEGVEVRVARIFNTFGPRMHMND
GRVVSNFILQALQGEPLSQTRAFQYVSDLVNGLVALMNSNVSSPVNLGNP
EEHTILEFAQLIKNLVGSGSEIRKPDIKKAKLMLGWEPVVPLEEGLNKAI
HYFRKELEYQA
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 chain4lk3 Chain F Residue 501 [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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PDB4lk3 Man o' war mutation in UDP-alpha-D-xylose synthase favors the abortive catalytic cycle and uncovers a latent potential for hexamer formation.
Resolution2.64 Å
Binding residue
(original residue number in PDB)		G95 G98 F99 V100 D119 N120 F121 T123 G124 D144 V145 L159 A160 S161 T178 T202 K235 I258 F259 H267
Binding residue
(residue number reindexed from 1)		G8 G11 F12 V13 D32 N33 F34 T36 G37 D57 V58 L72 A73 S74 T84 T108 K115 I138 F139 H147
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T202 S203 E204 K235 R272
Catalytic site (residue number reindexed from 1) T108 S109 E110 K115 R152
Enzyme Commision number 4.1.1.35: UDP-glucuronate decarboxylase.
Gene Ontology
Molecular Function
GO:0048040 UDP-glucuronate decarboxylase activity
GO:0070403 NAD+ binding
Biological Process
GO:0042732 D-xylose metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4lk3, PDBe:4lk3, PDBj:4lk3
PDBsum4lk3
PubMed25521717
UniProtQ8NBZ7|UXS1_HUMAN UDP-glucuronic acid decarboxylase 1 (Gene Name=UXS1)

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