Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T78198 | Target Info | |||
| Target Name | Purine nucleoside phosphorylase (PNP) | ||||
| Synonyms | PNP; Inosine phosphorylase | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | PNP | ||||
| Biochemical Class | Pentosyltransferase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | BCX-3408 | Ligand Info | |||
| Canonical SMILES | C1C(C(CN1CC2=CNC3=C2N=CNC3=O)O)CO | ||||
| InChI | 1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1 | ||||
| InChIKey | AFNHHLILYQEHKK-BDAKNGLRSA-N | ||||
| PubChem Compound ID | 135449518 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3BGS Structure of human purine nucleoside phosphorylase with L-DADMe-ImmH and phosphate | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [1] |
| PDB Sequence |
MENGYTYEDY
10 KNTAEWLLSH20 TKHRPQVAII30 CGSGLGGLTD40 KLTQAQIFDY50 SEIPNFPRST 60 VPGHAGRLVF70 GFLNGRACVM80 MQGRFHMYEG90 YPLWKVTFPV100 RVFHLLGVDT 110 LVVTNAAGGL120 NPKFEVGDIM130 LIRDHINLPG140 FSGQNPLRGP150 NDERFGDRFP 160 AMSDAYDRTM170 RQRALSTWKQ180 MGEQRELQEG190 TYVMVAGPSF200 ETVAECRVLQ 210 KLGADAVGMS220 TVPEVIVARH230 CGLRVFGFSL240 ITNKVIMDYE250 SLEKANHEEV 260 LAAGKQAAQK270 LEQFVSILMA280 SIPLPD
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| PDB ID: 1RSZ Structure of human purine nucleoside phosphorylase in complex with DADMe-Immucillin-H and sulfate | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [2] |
| PDB Sequence |
NGYTYEDYKN
12 TAEWLLSHTK22 HRPQVAIICG32 SGLGGLTDKL42 TQAQIFDYSE52 IPNFPRSTVP 62 GHAGRLVFGF72 LNGRACVMMQ82 GRFHMYEGYP92 LWKVTFPVRV102 FHLLGVDTLV 112 VTNAAGGLNP122 KFEVGDIMLI132 RDHINLPGFS142 GQNPLRGPND152 ERFGDRFPAM 162 SDAYDRTMRQ172 RALSTWKQMG182 EQRELQEGTY192 VMVAGPSFET202 VAECRVLQKL 212 GADAVGMSTV222 PEVIVARHCG232 LRVFGFSLIT242 NKVIMDYESL252 EKANHEEVLA 262 AGKQAAQKLE272 QFVSILMASI282 PL
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| PDB ID: 2A0W Structure of human purine nucleoside phosphorylase H257G mutant | ||||||
| Method | X-ray diffraction | Resolution | 2.28 Å | Mutation | Yes | [3] |
| PDB Sequence |
NGYTYEDYKN
12 TAEWLLSHTK22 HRPQVAIICG32 SGLGGLTDKL42 TQAQIFDYSE52 IPNFPRSTVP 62 GHAGRLVFGF72 LNGRACVMMQ82 GRFHMYEGYP92 LWKVTFPVRV102 FHLLGVDTLV 112 VTNAAGGLNP122 KFEVGDIMLI132 RDHINLPGFS142 GQNPLRGPND152 ERFGDRFPAM 162 SDAYDRTMRQ172 RALSTWKQMG182 EQRELQEGTY192 VMVAGPSFET202 VAECRVLQKL 212 GADAVGMSTV222 PEVIVARHCG232 LRVFGFSLIT242 NKVIMDYESL252 EKANGEEVLA 262 AGKQAAQKLE272 QFVSILMASI282 PL
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| PDB ID: 2A0X Structure of human purine nucleoside phosphorylase H257F mutant | ||||||
| Method | X-ray diffraction | Resolution | 2.28 Å | Mutation | Yes | [3] |
| PDB Sequence |
NGYTYEDYKN
12 TAEWLLSHTK22 HRPQVAIICG32 SGLGGLTDKL42 TQAQIFDYSE52 IPNFPRSTVP 62 GHAGRLVFGF72 LNGRACVMMQ82 GRFHMYEGYP92 LWKVTFPVRV102 FHLLGVDTLV 112 VTNAAGGLNP122 KFEVGDIMLI132 RDHINLPGFS142 GQNPLRGPND152 ERFGDRFPAM 162 SDAYDRTMRQ172 RALSTWKQMG182 EQRELQEGTY192 VMVAGPSFET202 VAECRVLQKL 212 GADAVGMSTV222 PEVIVARHCG232 LRVFGFSLIT242 NKVIMDYESL252 EKANFEEVLA 262 AGKQAAQKLE272 QFVSILMASI282 PL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DIH or .DIH2 or .DIH3 or :3DIH;style chemicals stick;color identity;select .A:33 or .A:86 or .A:88 or .A:116 or .A:117 or .A:118 or .A:195 or .A:200 or .A:201 or .A:217 or .A:218 or .A:219 or .A:242 or .A:243 or .A:245 or .A:255 or .A:256 or .A:257 or .A:260; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 2A0Y Structure of human purine nucleoside phosphorylase H257D mutant | ||||||
| Method | X-ray diffraction | Resolution | 2.28 Å | Mutation | Yes | [3] |
| PDB Sequence |
NGYTYEDYKN
12 TAEWLLSHTK22 HRPQVAIICG32 SGLGGLTDKL42 TQAQIFDYSE52 IPNFPRSTVP 62 GHAGRLVFGF72 LNGRACVMMQ82 GRFHMYEGYP92 LWKVTFPVRV102 FHLLGVDTLV 112 VTNAAGGLNP122 KFEVGDIMLI132 RDHINLPGFS142 GQNPLRGPND152 ERFGDRFPAM 162 SDAYDRTMRQ172 RALSTWKQMG182 EQRELQEGTY192 VMVAGPSFET202 VAECRVLQKL 212 GADAVGMSTV222 PEVIVARHCG232 LRVFGFSLIT242 NKVIMDYESL252 EKANDEEVLA 262 AGKQAAQKLE272 QFVSILMASI282 PL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DIH or .DIH2 or .DIH3 or :3DIH;style chemicals stick;color identity;select .A:33 or .A:86 or .A:88 or .A:116 or .A:117 or .A:118 or .A:195 or .A:200 or .A:201 or .A:217 or .A:218 or .A:219 or .A:242 or .A:243 or .A:245 or .A:255 or .A:256 or .A:257 or .A:260; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | L-Enantiomers of transition state analogue inhibitors bound to human purine nucleoside phosphorylase. J Am Chem Soc. 2008 Jan 23;130(3):842-4. | ||||
| REF 2 | Structural comparison of human and malarial purine nucleoside phosphorylases | ||||
| REF 3 | Neighboring group participation in the transition state of human purine nucleoside phosphorylase. Biochemistry. 2007 May 1;46(17):5038-49. | ||||
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