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Receptor Information

>7qgo Chain A (length=523) 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
WRIKLDDYSTQELGKTIVYLDGSSQSCRFRECNMGNLICDAMINNNLRHT
DEMFWNHVSMCILNGGGIRSPIDERNDGTITWENLAAVLPFGGTFDLVQL
KGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDLSRKPGDRVVKLDVLC
TKCRVPSYDPLKMDEVYKVILPNFLANGGDGFQMIKDELLRHDSGDQDIN
VVSTYISKMKVIYPAVEGRIKFS

Ligand ID

BW0

InChI

InChI=1S/C20H27N3O13P2/c1-22-15(21-34-9-12-3-5-13(6-4-12)19(26)33-2)7-8-23(20(22)27)18-17(25)16(24)14(36-18)10-35-38(31,32)11-37(28,29)30/h3-8,14,16-18,24-25H,9-11H2,1-2H3,(H,31,32)(H2,28,29,30)/b21-15+/t14-,16-,17-,18-/m1/s1

InChIKey

DUDOUSZQLIRFAY-WOXOIZPKSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1C(=NOCc2ccc(cc2)C(=O)OC)C=CN(C1=O)C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O
CACTVS 3.385	COC(=O)c1ccc(CON=C2C=CN([CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O)C(=O)N2C)cc1
CACTVS 3.385	COC(=O)c1ccc(CO\N=C\2C=CN([C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O)C(=O)N\2C)cc1
OpenEye OEToolkits 2.0.7	CN1/C(=N/OCc2ccc(cc2)C(=O)OC)/C=CN(C1=O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O

Formula

C20 H27 N3 O13 P2

Name

[[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-[(4-methoxycarbonylphenyl)methoxyimino]-3-methyl-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid

ChEMBL

DrugBank

ZINC

PDB chain

7qgo Chain A Residue 603 [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	7qgo Structure-Activity Relationship of 3-Methylcytidine-5'-alpha , beta-methylenediphosphates as CD73 Inhibitors.
Resolution	2.206 Å
Binding residue (original residue number in PDB)	D85 Q88 N117 H118 D121 L184 N186 H243 R354 N390 G392 R395 F417 G447 F500 D506
Binding residue (residue number reindexed from 1)	D59 Q62 N91 H92 D95 L158 N160 H217 R328 N364 G366 R369 F391 G421 F474 D480
Annotation score	1

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:7qgo, PDBe:7qgo, PDBj:7qgo
PDBsum	7qgo
PubMed	35080883
UniProt	P21589\|5NTD_HUMAN 5'-nucleotidase (Gene Name=NT5E)

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Structure of PDB 7qgo Chain A Binding Site BS03