Structure of PDB 4kx5 Chain A Binding Site BS01

Receptor Information
>4kx5 Chain A (length=291) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVHLKMMPEFQKSSVRIKNPTRVEEIICGLIKGGAAKLQIITDFNMTLSR
FSYNGKRCPTCHNIIDNCKLVTDECRRKLLQLKEQYYAIEVDPVLTVEEK
FPYMVEWYTKSHGLLIEQGIPKAKLKEIVADSDVMLKEGYENFFGKLQQH
GIPVFIFSAGIGDVLEEVIRQAGVYHSNVKVVSNFMDFDENGVLKGFKGE
LIHVFNKHDGALKNTDYFSQLKDNSNIILLGDSQGDLRMADGVANVEHIL
KIGYLNDRVDELLEKYMDSYDIVLVKEESLEVVNSILQKTL
Ligand information
Ligand IDC
InChIInChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyIERHLVCPSMICTF-XVFCMESISA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
ACDLabs 10.04O=C1N=C(N)C=CN1C2OC(C(O)C2O)COP(=O)(O)O
FormulaC9 H14 N3 O8 P
NameCYTIDINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL307679
DrugBankDB03403
ZINCZINC000003861744
PDB chain4kx5 Chain A Residue 301 [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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PDB4kx5 Cytosolic 5'-nucleotidase III complexed with cytidine 5'-monophosphate
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D49 F50 N51 T66 H68 E96 W113 Y114 S117 S164 A165 K213
Binding residue
(residue number reindexed from 1)		D43 F44 N45 T60 H62 E90 W107 Y108 S111 S158 A159 K207
Annotation score2
Enzymatic activity
Enzyme Commision number 3.1.3.5: 5'-nucleotidase.
3.1.3.91: 7-methylguanosine nucleotidase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0008253 5'-nucleotidase activity
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4kx5, PDBe:4kx5, PDBj:4kx5
PDBsum4kx5
PubMed
UniProtQ9D020|5NT3A_MOUSE Cytosolic 5'-nucleotidase 3A (Gene Name=Nt5c3a)

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