BioLiP

Receptor Information

>6z9d Chain A (length=514) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

WELTILHTNDVHSRLEQTSEDSSKCVDASRCMGGVARLFTKVQQIRRAEP
NVLLLDAGDQYQGTIWFTVYKGAEVAHFMNALRYDAMALGNHEFDNGVEG
LIEPLLKEAKFPILSANIKAKGPLASQISGLYLPYKVLPVGDEVVGIVGY
TSKETPFLSNPGTNLVFEDEITALQPEVDKLKTLNVNKIIALGHSGFEMD
KLIAQKVRGVDVVVGGHSNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVP
VVQAYAFGKYLGYLKIEFDERGNVISSHGNPILLDSSIPEDPSIKADINK
WRIKLDDYSTQELGKTIVYLDGSSQSCRFRECNMGNLICDAMINNNLHVS
MCILNGGGIRSPIDERNDGTITWENLAAVLPFGGTFDLVQLKGSTLKKAF
EHSVHRYGQSTGEFLQVGGIHVVYDLSRKPGDRVVKLDVLCTKCRVPSYD
PLKMDEVYKVILPNFLANGGDGFQMIKDELLRHDSGDQDINVVSTYISKM
KVIYPAVEGRIKFS

Ligand ID

QDH

InChI

InChI=1S/C20H24ClFN4O9P2/c1-10(11-4-2-3-5-13(11)22)24-14-6-16(21)25-19-12(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,20+/m0/s1

InChIKey

MFYLCAMJNGIULC-KCVUFLITSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(c1ccccc1F)Nc2cc(nc3c2cnn3C4C(C(C(O4)COP(=O)(CP(=O)(O)O)O)O)O)Cl
OpenEye OEToolkits 2.0.7	C[C@@H](c1ccccc1F)Nc2cc(nc3c2cnn3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(CP(=O)(O)O)O)O)O)Cl
CACTVS 3.385	C[CH](Nc1cc(Cl)nc2n(ncc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O)c4ccccc4F
CACTVS 3.385	C[C@H](Nc1cc(Cl)nc2n(ncc12)[C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O)c4ccccc4F

Formula

C20 H24 Cl F N4 O9 P2

Name

[[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-[[(1~{S})-1-(2-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid

PDB chain

6z9d Chain A Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6z9d Discovery of AB680: A Potent and Selective Inhibitor of CD73.
Resolution	1.9 Å
Binding residue (original residue number in PDB)	H38 D85 Q88 N117 H118 D121 L184 N186 H243 R354 N390 G392 R395 F417 G447 F500 D506
Binding residue (residue number reindexed from 1)	H12 D59 Q62 N91 H92 D95 L158 N160 H217 R328 N355 G357 R360 F382 G412 F465 D471
Annotation score	1
Binding affinity	MOAD: Ki=5pM BindingDB: Ki=0.005000nM

Enzyme Commision number

3.1.3.35: thymidylate 5'-phosphatase.
3.1.3.5: 5'-nucleotidase.
3.1.3.89: 5'-deoxynucleotidase.
3.1.3.91: 7-methylguanosine nucleotidase.
3.1.3.99: IMP-specific 5'-nucleotidase.

	Molecular Function
GO:0000166	nucleotide binding
GO:0002953	5'-deoxynucleotidase activity
GO:0005515	protein binding
GO:0008252	nucleotidase activity
GO:0008253	5'-nucleotidase activity
GO:0008270	zinc ion binding
GO:0016787	hydrolase activity
GO:0016788	hydrolase activity, acting on ester bonds
GO:0042802	identical protein binding
GO:0046872	metal ion binding
GO:0050340	thymidylate 5'-phosphatase activity
GO:0050483	IMP 5'-nucleotidase activity
GO:0050484	GMP 5'-nucleotidase activity
GO:0106411	XMP 5'-nucleosidase activity

	Biological Process
GO:0006196	AMP catabolic process
GO:0006259	DNA metabolic process
GO:0007159	leukocyte cell-cell adhesion
GO:0009166	nucleotide catabolic process
GO:0033198	response to ATP
GO:0046032	ADP catabolic process
GO:0046034	ATP metabolic process
GO:0046086	adenosine biosynthetic process
GO:0050728	negative regulation of inflammatory response
GO:0055074	calcium ion homeostasis
GO:0140928	inhibition of non-skeletal tissue mineralization

	Cellular Component
GO:0005654	nucleoplasm
GO:0005829	cytosol
GO:0005886	plasma membrane
GO:0009897	external side of plasma membrane
GO:0009986	cell surface
GO:0016020	membrane
GO:0070062	extracellular exosome
GO:0098552	side of membrane

PDB	RCSB:6z9d, PDBe:6z9d, PDBj:6z9d
PDBsum	6z9d
PubMed	32614585
UniProt	P21589\|5NTD_HUMAN 5'-nucleotidase (Gene Name=NT5E)

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Structure of PDB 6z9d Chain A Binding Site BS04