Structure of PDB 3dzf Chain C Binding Site BS01

Receptor Information
>3dzf Chain C (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RWRQTWSGPGTTKRFPETVLARCVKYTEIHPEMRHVDCQSVWDAFKGAFI
SKHPCDITEEDYQPLMKLGTQTVPCNKILLWSRIKDLAHQFTQVQRDMFT
LEDTLLGYLADDLTWCGEFDTSKINYQSCPDWRKDCSNNPVSVFWKTVSR
RFAEAACDVVHVMLDGSRSKIFDKDSTFGSVEVHNLQPEKVQTLEAWVIH
GGREDSRDLCQDPTIKELESIISKRNIQFSCKNIYRPDKFLQCVKNPEDS
SC
Ligand information
Ligand IDRF5
InChIInChI=1S/C5H10FO7P/c6-3-4(7)2(13-5(3)8)1-12-14(9,10)11/h2-5,7-8H,1H2,(H2,9,10,11)/t2-,3+,4-,5+/m1/s1
InChIKeyNOTDWSJIOCLYHZ-LECHCGJUSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC1C(O)C(OC1O)COP(=O)(O)O
CACTVS 3.370O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH]1F
OpenEye OEToolkits 1.7.6C(C1C(C(C(O1)O)F)O)OP(=O)(O)O
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@@H]([C@H](O1)O)F)O)OP(=O)(O)O
CACTVS 3.370O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1F
FormulaC5 H10 F O7 P
Name2-deoxy-2-fluoro-5-O-phosphono-alpha-D-arabinofuranose;
Inhibitor arabinosyl-2-fluoro-2-deoxynicotinamide mononucleotide, bound form;
2-deoxy-2-fluoro-5-O-phosphono-alpha-D-arabinose;
2-deoxy-2-fluoro-5-O-phosphono-D-arabinose;
2-deoxy-2-fluoro-5-O-phosphono-arabinose
ChEMBL
DrugBank
ZINCZINC000027766760
PDB chain3dzf Chain C 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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PDB3dzf Covalent and Noncovalent Intermediates of an NAD Utilizing Enzyme, Human CD38.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		W125 S126 R127 S193 S220 T221 F222 E226
Binding residue
(residue number reindexed from 1)		W81 S82 R83 S149 S176 T177 F178 E182
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E146 T221 E226
Catalytic site (residue number reindexed from 1) E102 T177 E182
Enzyme Commision number 2.4.99.20: 2'-phospho-ADP-ribosyl cyclase/2'-phospho-cyclic-ADP-ribose transferase.
3.2.2.-
3.2.2.6: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase.
Gene Ontology
Molecular Function
GO:0061809 NAD+ nucleotidase, cyclic ADP-ribose generating

View graph for
Molecular Function
External links
PDB RCSB:3dzf, PDBe:3dzf, PDBj:3dzf
PDBsum3dzf
PubMed18940667
UniProtP28907|CD38_HUMAN ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (Gene Name=CD38)

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