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Receptor Information

>2ai2 Chain A (length=274) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NGYTYEDYQDTAKWLLSHTEQRPQVAVICGSGLGGLVNKLTQAQTFDYSE
IPNFPESGRLVFGILNGRACVMMQGRFHMYEGYPFWKVTFPVRVFRLLGV
ETLVVTNAAGGLNPNFEVGDIMLIRDHINLPGFSGENPLRGPNEERFGVR
FPAMSDAYDRDMRQKAHSTWKQMGEQRELQEGTYVMLGGPNFETVAECRL
LRNLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESQGKANHE
EVLEAGKQAAQKLEQFVSLLMASI

Ligand ID

P1D

InChI

InChI=1S/C13H16N3O8P/c17-2-6-11-12(24-7(23-11)3-25(19,20)21)10(22-6)5-1-14-9-8(5)15-4-16-13(9)18/h1,4,6-7,10-12,14,17H,2-3H2,(H,15,16,18)(H2,19,20,21)/t6-,7-,10+,11-,12+/m1/s1

InChIKey

ZOEDLCUBOBTIHG-USQSKNHBSA-N

SMILES

Software	SMILES
CACTVS 3.341	OC[CH]1O[CH]([CH]2O[CH](C[P](O)(O)=O)O[CH]12)c3c[nH]c4C(=O)NC=Nc34
ACDLabs 10.04	O=C1NC=Nc2c1ncc2C3OC(C4OC(OC34)CP(=O)(O)O)CO
OpenEye OEToolkits 1.5.0	c1c(c2c([nH]1)C(=O)NC=N2)C3C4C(C(O3)CO)OC(O4)CP(=O)(O)O
OpenEye OEToolkits 1.5.0	c1c(c2c([nH]1)C(=O)NC=N2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO)O[C@H](O4)CP(=O)(O)O
CACTVS 3.341	OC[C@H]1O[C@H]([C@@H]2O[C@H](C[P](O)(O)=O)O[C@H]12)c3c[nH]c4C(=O)NC=Nc34

Formula

C13 H16 N3 O8 P

Name

((2S,3AS,4R,6S)-4-(HYDROXYMETHYL)-6-(4-OXO-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-TETRAHYDROFURO[3,4-D][1,3]DIOXO L-2-YL)METHYLPHOSPHONIC ACID;
9-DEAZAINOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE

PDB chain

2ai2 Chain A Residue 293 [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	2ai2 Novel multisubstrate inhibitors of mammalian purine nucleoside phosphorylase.
Resolution	1.7 Å
Binding residue (original residue number in PDB)	S33 R84 H86 Y88 N115 A116 G118 F200 E201 M219 S220 N243 H257
Binding residue (residue number reindexed from 1)	S31 R76 H78 Y80 N107 A108 G110 F192 E193 M211 S212 N235 H249
Annotation score	1
Binding affinity	MOAD: ic50=30nM

Catalytic site (original residue number in PDB)	S33 H86 Y88 E89 A116 M219 S220 N243 V245 H257
Catalytic site (residue number reindexed from 1)	S31 H78 Y80 E81 A108 M211 S212 N235 V237 H249
Enzyme Commision number	2.4.2.1: purine-nucleoside phosphorylase.

	Molecular Function
GO:0003824	catalytic activity
GO:0004731	purine-nucleoside phosphorylase activity
GO:0016757	glycosyltransferase activity
GO:0016763	pentosyltransferase activity
GO:0047975	guanosine phosphorylase activity

	Biological Process
GO:0006139	nucleobase-containing compound metabolic process
GO:0006166	purine ribonucleoside salvage
GO:0009116	nucleoside metabolic process

	Cellular Component
GO:0005737	cytoplasm

PDB	RCSB:2ai2, PDBe:2ai2, PDBj:2ai2
PDBsum	2ai2
PubMed	16239721
UniProt	P55859\|PNPH_BOVIN Purine nucleoside phosphorylase (Gene Name=PNP)

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Structure of PDB 2ai2 Chain A Binding Site BS01