Structure of PDB 4tmf Chain B Binding Site BS01

Receptor Information
>4tmf Chain B (length=242) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFWRQTWSGPGTTKRFPETVLARCVKYTEIHPEMRHVDCQSVWDAFKGAF
ISKHPCDITEEDYQPLMKLGTQTVPCNKILLWSRIKDLAHQFTQVQRDMF
TLEDTLLGYLADDLTWCGEFDTSKINYQSCPDWRKDCSNNPVSVFWKTVS
RRFAEAACDVVHVMLDGSRSKIFDKDSTFGSVEVHNLQPEKVQTLEAWVI
HRDLCQDPTIKELESIISKRNIQFSCKNIYRPDKFLQCVKNP
Ligand information
Ligand IDJS2
InChIInChI=1S/C14H23N5O12P2/c15-14-18-8-11(16-6-17-12(8)22)19(14)3-1-2-4-28-32(24,25)31-33(26,27)29-5-7-9(20)10(21)13(23)30-7/h6-7,9-10,13,20-21,23H,1-5H2,(H2,15,18)(H,24,25)(H,26,27)(H,16,17,22)/t7-,9-,10-,13+/m1/s1
InChIKeyPAHYBMURMGWUSG-HMMKDHSLSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C3NC=Nc1c3nc(N)n1CCCCOP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O
OpenEye OEToolkits 1.9.2C1=Nc2c(nc(n2CCCCOP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)O)O)O)N)C(=O)N1
CACTVS 3.385Nc1nc2C(=O)NC=Nc2n1CCCCO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H](O)[C@H](O)[C@@H]3O
CACTVS 3.385Nc1nc2C(=O)NC=Nc2n1CCCCO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH](O)[CH](O)[CH]3O
OpenEye OEToolkits 1.9.2C1=Nc2c(nc(n2CCCCOP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@H](O3)O)O)O)N)C(=O)N1
FormulaC14 H23 N5 O12 P2
Name5-O-[(R)-{[(S)-[4-(8-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D- ribofuranose;
5-O-[(R)-{[(S)-[4-(8-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D- ribose;
5-O-[(R)-{[(S)-[4-(8-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-D-ribose;
5-O-[(R)-{[(S)-[4-(8-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-ribose
ChEMBL
DrugBank
ZINCZINC000230470714
PDB chain4tmf Chain B Residue 401 [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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PDB4tmf Cyclic adenosine 5'-diphosphate ribose analogs without a "southern" ribose inhibit ADP-ribosyl cyclase-hydrolase CD38.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		W125 S126 R127 L145 E146 D156 W189 S220 T221 F222 E226
Binding residue
(residue number reindexed from 1)		W82 S83 R84 L102 E103 D113 W146 S177 T178 F179 E183
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) E146 T221 E226
Catalytic site (residue number reindexed from 1) E103 T178 E183
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:4tmf, PDBe:4tmf, PDBj:4tmf
PDBsum4tmf
PubMed25226087
UniProtP28907|CD38_HUMAN ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (Gene Name=CD38)

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