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 | Forodesine | Ligand Info | |||
| Canonical SMILES | C1=C(C2=C(N1)C(=O)NC=N2)C3C(C(C(N3)CO)O)O | ||||
| InChI | 1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1 | ||||
| InChIKey | IWKXDMQDITUYRK-KUBHLMPHSA-N | ||||
| PubChem Compound ID | 135409409 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1RT9 Structure of human purine nucleoside phosphorylase in complex with Immucillin-H and sulfate | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [1] |
| 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: 1RR6 Structure of human purine nucleoside phosphorylase in complex with Immucillin-H and phosphate | ||||||
| Method | X-ray diffraction | Resolution | 2.50 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: 2ON6 Crystal structure of human purine nucleoside phosphorylase mutant H257F with Imm-H | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [3] |
| PDB Sequence |
MENGYTYEDY
10 KNTAEWLLSH20 TKHRPQVAII30 CGSGLGGLTD40 KLTQAQIFDY50 SEIPNFPRSH 64 AGRLVFGFLN74 GRACVMMQGR84 FHMYEGYPLW94 KVTFPVRVFH104 LLGVDTLVVT 114 NAAGGLNPKF124 EVGDIMLIRD134 HINLPGFSGQ144 NPLRGPNDER154 FGDRFPAMSD 164 AYDRTMRQRA174 LSTWKQMGEQ184 RELQEGTYVM194 VAGPSFETVA204 ECRVLQKLGA 214 DAVGMSTVPE224 VIVARHCGLR234 VFGFSLITNK244 VIMDYESLEK254 ANFEEVLAAG 264 KQAAQKLEQF274 VSILMASIPL284 PD
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ARG84
3.701
HIS86
3.505
TYR88
3.374
ASN115
3.790
ALA116
3.371
ALA117
3.600
GLY118
3.347
TYR192
4.268
VAL195
4.808
PHE200
3.580
GLU201
2.751
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| PDB ID: 2OC4 Crystal structure of human purine nucleoside phosphorylase mutant H257D with Imm-H | ||||||
| Method | X-ray diffraction | Resolution | 2.59 Å | Mutation | Yes | [3] |
| 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 SLEKANDEEV 260 LAAGKQAAQK270 LEQFVSILMA280 SIPLPD
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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 .IMH or .IMH2 or .IMH3 or :3IMH;style chemicals stick;color identity;select .A:86 or .A:88 or .A:116 or .A:117 or .A:118 or .A:192 or .A:195 or .A:200 or .A:201 or .A:217 or .A:218 or .A:219 or .A:220 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: 2OC9 Crystal structure of human purine nucleoside phosphorylase mutant H257G with Imm-H | ||||||
| Method | X-ray diffraction | Resolution | 2.59 Å | Mutation | Yes | [3] |
| PDB Sequence |
MENGYTYEDY
10 KNTAEWLLSH20 TKHRPQVAII30 CGSGLGGLTD40 KLTQAQIFDY50 SEIPNFPRAG 66 RLVFGFLNGR76 ACVMMQGRFH86 MYEGYPLWKV96 TFPVRVFHLL106 GVDTLVVTNA 116 AGGLNPKFEV126 GDIMLIRDHI136 NLPGFSGQNP146 LRGPNDERFG156 DRFPAMSDAY 166 DRTMRQRALS176 TWKQMGEQRE186 LQEGTYVMVA196 GPSFETVAEC206 RVLQKLGADA 216 VGMSTVPEVI226 VARHCGLRVF236 GFSLITNKVI246 MDYESLEKAN256 GEEVLAAGKQ 266 AAQKLEQFVS276 ILMASIPL
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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 .IMH or .IMH2 or .IMH3 or :3IMH;style chemicals stick;color identity;select .A:86 or .A:88 or .A:116 or .A:117 or .A:118 or .A:192 or .A:195 or .A:200 or .A:201 or .A:217 or .A:218 or .A:219 or .A:220 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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| PDB ID: 1PF7 CRYSTAL STRUCTURE OF HUMAN PNP COMPLEXED WITH IMMUCILLIN H | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [4] |
| PDB Sequence |
ENGYTYEDYK
11 NTAEWLLSHT21 KHRPQVAIIC31 GSGLGGLTDK41 LTQAQIFDYS51 EIPNFPRSTV 61 PGHAGRLVFG71 FLNGRACVMM81 QGRFHMYEGY91 PLWKVTFPVR101 VFHLLGVDTL 111 VVTNAAGGLN121 PKFEVGDIML131 IRDHINLPGF141 SGQNPLRGPN151 DERFGDRFPA 161 MSDAYDRTMR171 QRALSTWKQM181 GEQRELQEGT191 YVMVAGPSFE201 TVAECRVLQK 211 LGADAVGMST221 VPEVIVARHC231 GLRVFGFSLI241 TNKVIMDYES251 LEKANHEEVL 261 AAGKQAAQKL271 EQFVSILMAS281 IPLPDKAS
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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 .IMH or .IMH2 or .IMH3 or :3IMH;style chemicals stick;color identity;select .E:33 or .E:86 or .E:88 or .E:116 or .E:117 or .E:118 or .E:195 or .E:200 or .E:201 or .E:217 or .E:218 or .E:219 or .E:220 or .E:242 or .E:243 or .E:245 or .E:257; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 2Q7O Structure of human purine nucleoside phosphorylase in complex with L-Immucillin-H | ||||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [5] |
| 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 SIPL
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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 .IMH or .IMH2 or .IMH3 or :3IMH;style chemicals stick;color identity;select .E:86 or .E:88 or .E:115 or .E:116 or .E:117 or .E:118 or .E:198 or .E:200 or .E:201 or .E:217 or .E:218 or .E:219 or .E:242 or .E:243 or .E:245 or .E:255 or .E:257 or .E: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 | Structural comparison of human and malarial purine nucleoside phosphorylases | ||||
| REF 2 | Plasmodium falciparum purine nucleoside phosphorylase: crystal structures, immucillin inhibitors, and dual catalytic function. J Biol Chem. 2004 Apr 30;279(18):18103-6. | ||||
| REF 3 | Neighboring group participation in the transition state of human purine nucleoside phosphorylase. Biochemistry. 2007 May 1;46(17):5038-49. | ||||
| REF 4 | Structural basis for inhibition of human PNP by immucillin-H. Biochem Biophys Res Commun. 2003 Oct 3;309(4):917-22. | ||||
| REF 5 | L-Enantiomers of transition state analogue inhibitors bound to human purine nucleoside phosphorylase. J Am Chem Soc. 2008 Jan 23;130(3):842-4. | ||||
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