Structure of PDB 6weu Chain AbA Binding Site BS03

Receptor Information
>6weu Chain AbA (length=816) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVKSCKGRCFERTFGNCRCDAACVELGNCCLDYQETCIEPEHIWTCNKFR
CGEKRLTRSLCACSDDCKDKGDCCINYSSVCQGEKSWVEEPCESINEPQC
PAGFETPPTLLFSLDGFRAEYLHTWGGLLPVISKLKKCGTYTKNMRPVYP
TKTFPNHYSIVTGLYPESHGIIDNKMYDPKMNASFSLKSKEKFNPEWYKG
EPIWVTAKYQGLKSGTFFWPGSDVEINGIFPDIYKMYNGSVPFEERILAV
LQWLQLPKDERPHFYTLYLEEPDSSGHSYGPVSSEVIKALQRVDGMVGML
MDGLKELNLHRCLNLILISDHGMEQGSCKKYIYLNKYLGDVKNIKVIYGP
AARLRPSDVPDKYYSFNYEGIARNLSCREPNQHFKPYLKHFLPKRLHFAK
SDRIEPLTFYLDPQWQLALNPSERKYCGSGFHGSDNVFSNMQALFVGYGP
GFKHGIEADTFENIEVYNLMCDLLNLTPAPNNGTHGSLNHLLKNPVYTPK
HPKEVHPLVQCPFTRNPRDNLGCSCNPSILPIEDFQTQFNLTVAEEKIIK
HETLPYGRPRVLQKENTICLLSQHQFMSGYSQDILMPLWTSYTVDRNDSF
STEDFSNCLYQDFRIPLSPVHKCSFYKNNTKVSYGFLSPPQLNKNSSGIY
SEALLTTNIVPMYQSFQVIWRYFHDTLLRKYAEERNGVNVVSGPVFDFDY
DGRCDSLENLRQKRRVIRNQEILIPTHFFIVLTSCKDTSQTPLHCENLDT
LAFILPHRTDNSESCVHGDSSWVEELLMLHRARITDVEHITGLSFYQQRK
EPVSDILKLKTHLPTF
Ligand information
Ligand IDSRA
InChIInChI=1S/C10H14N5O6PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(21-10)1-20-22(18,19)23/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,23)/t4-,6-,7-,10-/m1/s1
InChIKeyUBCPYVAQZGCDJO-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=S)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=S)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=S)[C@@H](O)[C@H]3O
ACDLabs 10.04S=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H14 N5 O6 P S
NameADENOSINE -5'-THIO-MONOPHOSPHATE
ChEMBLCHEMBL574816
DrugBank
ZINC
PDB chain6weu Chain AbA Residue 1006 [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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PDB6weu Crystal structures of human ENPP1 in apo and bound forms.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		T256 F257 K295 Y340 Y371 D376 H535
Binding residue
(residue number reindexed from 1)		T153 F154 K192 Y237 Y268 D273 H432
Annotation score3
Enzymatic activity
Enzyme Commision number 3.1.4.1: phosphodiesterase I.
3.6.1.9: nucleotide diphosphatase.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0004115 3',5'-cyclic-AMP phosphodiesterase activity
GO:0004527 exonuclease activity
GO:0004528 phosphodiesterase I activity
GO:0004551 dinucleotide phosphatase activity
GO:0005044 scavenger receptor activity
GO:0005158 insulin receptor binding
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008270 zinc ion binding
GO:0016787 hydrolase activity
GO:0016788 hydrolase activity, acting on ester bonds
GO:0016791 phosphatase activity
GO:0030247 polysaccharide binding
GO:0036219 GTP diphosphatase activity
GO:0036221 UTP diphosphatase activity
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0047429 nucleoside triphosphate diphosphatase activity
GO:0047693 ATP diphosphatase activity
GO:0050656 3'-phosphoadenosine 5'-phosphosulfate binding
GO:0106177 cyclic-GMP-AMP hydrolase activity
Biological Process
GO:0006091 generation of precursor metabolites and energy
GO:0006796 phosphate-containing compound metabolic process
GO:0006955 immune response
GO:0009143 nucleoside triphosphate catabolic process
GO:0010467 gene expression
GO:0016192 vesicle-mediated transport
GO:0030282 bone mineralization
GO:0030308 negative regulation of cell growth
GO:0030318 melanocyte differentiation
GO:0030500 regulation of bone mineralization
GO:0030502 negative regulation of bone mineralization
GO:0030505 inorganic diphosphate transport
GO:0030643 intracellular phosphate ion homeostasis
GO:0030730 sequestering of triglyceride
GO:0031214 biomineral tissue development
GO:0031953 negative regulation of protein autophosphorylation
GO:0032869 cellular response to insulin stimulus
GO:0033198 response to ATP
GO:0045599 negative regulation of fat cell differentiation
GO:0045719 negative regulation of glycogen biosynthetic process
GO:0046034 ATP metabolic process
GO:0046325 negative regulation of D-glucose import
GO:0046627 negative regulation of insulin receptor signaling pathway
GO:0050427 3'-phosphoadenosine 5'-phosphosulfate metabolic process
GO:0055062 phosphate ion homeostasis
GO:0090304 nucleic acid metabolic process
GO:1990787 negative regulation of hh target transcription factor activity
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005765 lysosomal membrane
GO:0005886 plasma membrane
GO:0009986 cell surface
GO:0016020 membrane
GO:0016323 basolateral plasma membrane

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Molecular Function
View graph for
Biological Process
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Cellular Component
External links
PDB RCSB:6weu, PDBe:6weu, PDBj:6weu
PDBsum6weu
PubMed32876064
UniProtP22413|ENPP1_HUMAN Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (Gene Name=ENPP1)

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