Structure of PDB 4m55 Chain B Binding Site BS01

Receptor Information
>4m55 Chain B (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKRILITGGAGFVGSHLTDKLMMDGHEVTVVDNFFTGRKRNVEHWIGHEN
FELINHDVVEPLYIEVDQIYHLASPASPYNPIKTLKTNTIGTLNMLGLAK
RVGARLLLASTSEVYEGKHVAETMCYAYMKQEGVEVRVARIFNTFGPRMH
MNDGRVVSNFILQALQGEPLTVYGSGSQTRAFQYVSDLVNGLVALMNSNV
SSPVNLGNPEEHTILEFAQLIKNLVGSGSEIQFRKPDIKKAKLMLGWEPV
VPLEEGLNKAIHYFRKELEYQA
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 chain4m55 Chain B 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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PDB4m55 Man o' war mutation in UDP-alpha-D-xylose synthase favors the abortive catalytic cycle and uncovers a latent potential for hexamer formation.
Resolution2.86 Å
Binding residue
(original residue number in PDB)		G95 G98 F99 V100 D119 N120 F121 T123 G124 D144 V145 L159 S161 P162 T178 T202 K235 I258 H267 R272
Binding residue
(residue number reindexed from 1)		G8 G11 F12 V13 D32 N33 F34 T36 G37 D57 V58 L72 S74 P75 T87 T111 K118 I141 H150 R155
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T202 R272
Catalytic site (residue number reindexed from 1) T111 R155
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:4m55, PDBe:4m55, PDBj:4m55
PDBsum4m55
PubMed25521717
UniProtQ8NBZ7|UXS1_HUMAN UDP-glucuronic acid decarboxylase 1 (Gene Name=UXS1)

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