Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

BioLiP

Structure of PDB 3rom Chain B Binding Site BS01

Receptor Information
>3rom Chain B (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FRWRQTWSGPGTTKRFPETVLARCVKYTEIHPEMRHVDCQSVWDAFKGAF
ISKHPCDITEEDYQPLMKLGTQTVPCNKILLWSRIKDLAHQFTQVQRDMF
TLEDTLLGYLADDLTWCGEFDTSKINYQSCPDWRKDCSNNPVSVFWKTVS
RRFAEAACDVVHVMLDGSRSKIFDKDSTFGSVEVHNLQPEKVQTLEAWVI
HGGREDSRDLCQDPTIKELESIISKRNIQFSCKNIYRPDKFLQCVKNPED
SSC
Ligand information
Ligand ID48Z
InChIInChI=1S/C5H10FO6PS/c6-3-4(7)2(12-5(3)8)1-11-13(9,10)14/h2-5,7-8H,1H2,(H2,9,10,14)/t2-,3+,4-,5+/m1/s1
InChIKeyACXIGHNBDAUOFX-LECHCGJUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O[C@H]1O[C@H](CO[P](O)(S)=O)[C@@H](O)[C@@H]1F
CACTVS 3.370O[CH]1O[CH](CO[P](O)(S)=O)[CH](O)[CH]1F
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@@H]([C@H](O1)O)F)O)O[P@](=O)(O)S
ACDLabs 12.01FC1C(O)C(OC1O)COP(=O)(O)S
OpenEye OEToolkits 1.7.6C(C1C(C(C(O1)O)F)O)OP(=O)(O)S
FormulaC5 H10 F O6 P S
Name2-deoxy-2-fluoro-5-O-thiophosphono-alpha-D-arabinofuranose
ChEMBL
DrugBank
ZINC
PDB chain3rom Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3rom Catalysis-based inhibitors of the calcium signaling function of CD38.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		W125 R127 S193 S220 T221 F222 E226
Binding residue
(residue number reindexed from 1)		W82 R84 S150 S177 T178 F179 E183
Annotation score1
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:3rom, PDBe:3rom, PDBj:3rom
PDBsum3rom
PubMed22142305
UniProtP28907|CD38_HUMAN ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (Gene Name=CD38)

[Back to BioLiP]

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417