Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T04741 | Target Info | |||
| Target Name | Phosphoribosylaminoimidazolecarboxamide formyltransferase (ATIC) | ||||
| Synonyms | PURH; OK/SW-cl.86; Bifunctional purine biosynthesis protein PURH | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | ATIC | ||||
| Biochemical Class | Methyltransferase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Xanthosine-5'-monophosphate | Ligand Info | |||
| Canonical SMILES | C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O | ||||
| InChI | 1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1 | ||||
| InChIKey | DCTLYFZHFGENCW-UUOKFMHZSA-N | ||||
| PubChem Compound ID | 73323 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1PKX Crystal Structure of human ATIC in complex with XMP | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [1] |
| PDB Sequence |
PGQLALFSVS
12 DKTGLVEFAR22 NLTALGLNLV32 ASGGTAKALR42 DAGLAVRDVS52 ELTGFPEMLG 62 GRVKTLHPAV72 HAGILARNIP82 EDNADMARLD92 FNLIRVVACN102 LYPFVKTVAS 112 PGVTVEEAVE122 QIDIGGVTLL132 RAAAKNHARV142 TVVCEPEDYV152 VVSTEMQSSE 162 SKDTSLETRR172 QLALKAFTHT182 AQYDEAISDY192 FRKQYSKGVS202 QMPLRYGMNP 212 HQTPAQLYTL222 QPKLPITVLN232 GAPGFINLCD242 ALNAWQLVKE252 LKEALGIPAA 262 ASFKHVSPAG272 AAVGIPLSED282 EAKVCMVYDL292 YKTLTPISAA302 YARARGADRM 312 SSFGDFVALS322 DVCDVPTAKI332 ISREVSDGII342 APGYEEEALT352 ILSKKKNGNY 362 CVLQMDQSYK372 PDENEVRTLF382 GLHLSQKRNN392 GVVDKSLFSN402 VVTKNKDLPE 412 SALRDLIVAT422 IAVKYTQSNS432 VCYAKNGQVI442 GIGAGQQSRI452 HCTRLAGDKA 462 NYWWLRHHPQ472 VLSMKFKTGV482 AEISNAIDQY494 VTGTIGEDED504 LIKWKALFEE 514 VPELLTEAEK524 KEWVEKLTEV534 SISSDAFFPF544 RDNVDRAKRS554 GVAYIAAPSG 564 SAADKVVIEA574 CDELGIILAH584 TNLRLFHH
|
|||||
|
|
SER10
3.081
VAL11
3.657
SER12
2.959
LYS14
2.887
SER34
2.656
GLY35
3.839
GLY36
3.080
THR37
2.730
ALA38
4.741
GLU59
4.590
GLY63
3.847
ARG64
2.775
VAL65
3.750
|
|||||
| PDB ID: 1P4R Crystal Structure of Human ATIC in complex with folate-based inhibitor BW1540U88UD | ||||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [2] |
| PDB Sequence |
GQLALFSVSD
13 KTGLVEFARN23 LTALGLNLVA33 SGGTAKALRD43 AGLAVRDVSE53 LTGFPEMLGG 63 RVKTLHPAVH73 AGILARNIPE83 DNADMARLDF93 NLIRVVACNL103 YPFVKTVASP 113 GVTVEEAVEQ123 IDIGGVTLLR133 AAAKNHARVT143 VVCEPEDYVV153 VSTEMQSSES 163 KDTSLETRRQ173 LALKAFTHTA183 QYDEAISDYF193 RKQYSKGVSQ203 MPLRYGMNPH 213 QTPAQLYTLQ223 PKLPITVLNG233 APGFINLCDA243 LNAWQLVKEL253 KEALGIPAAA 263 SFKHVSPAGA273 AVGIPLSEDE283 AKVCMVYDLY293 KTLTPISAAY303 ARARGADRMS 313 SFGDFVALSD323 VCDVPTAKII333 SREVSDGIIA343 PGYEEEALTI353 LSKKKNGNYC 363 VLQMDQSYKP373 DENEVRTLFG383 LHLSQKRNNG393 VVDKSLFSNV403 VTKNKDLPES 413 ALRDLIVATI423 AVKYTQSNSV433 CYAKNGQVIG443 IGAGQQSRIH453 CTRLAGDKAN 463 YWWLRHHPQV473 LSMKFKTGVK483 RAEISNAIDQ493 YVTGTIGEDE503 DLIKWKALFE 513 EVPELLTEAE523 KKEWVEKLTE533 VSISSDAFFP543 FRDNVDRAKR553 SGVAYIAAPS 563 GSAADKVVIE573 ACDELGIILA583 HTNLRLFHH
|
|||||
|
|
SER10
3.299
VAL11
3.190
SER12
2.756
LYS14
3.004
SER34
2.750
GLY35
3.715
GLY36
2.917
THR37
2.905
ALA38
4.876
GLU59
4.714
GLY63
3.750
ARG64
2.852
VAL65
3.774
LYS66
2.803
|
|||||
| PDB ID: 1PL0 Crystal structure of human ATIC in complex with folate-based inhibitor, BW2315U89UC | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [2] |
| PDB Sequence |
GQLALFSVSD
13 KTGLVEFARN23 LTALGLNLVA33 SGGTAKALRD43 AGLAVRDVSE53 LTGFPEMLGG 63 RVKTLHPAVH73 AGILARNIPE83 DNADMARLDF93 NLIRVVACNL103 YPFVKTVASP 113 GVTVEEAVEQ123 IDIGGVTLLR133 AAAKNHARVT143 VVCEPEDYVV153 VSTEMQSSES 163 KDTSLETRRQ173 LALKAFTHTA183 QYDEAISDYF193 RKQYSKGVSQ203 MPLRYGMNPH 213 QTPAQLYTLQ223 PKLPITVLNG233 APGFINLCDA243 LNAWQLVKEL253 KEALGIPAAA 263 SFKHVSPAGA273 AVGIPLSEDE283 AKVCMVYDLY293 KTLTPISAAY303 ARARGADRMS 313 SFGDFVALSD323 VCDVPTAKII333 SREVSDGIIA343 PGYEEEALTI353 LSKKKNGNYC 363 VLQMDQSYKP373 DENEVRTLFG383 LHLSQKRNNG393 VVDKSLFSNV403 VTKNKDLPES 413 ALRDLIVATI423 AVKYTQSNSV433 CYAKNGQVIG443 IGAGQQSRIH453 CTRLAGDKAN 463 YWWLRHHPQV473 LSMKFKTGVK483 RAEISNAIDQ493 YVTGTIGEDE503 DLIKWKALFE 513 EVPELLTEAE523 KKEWVEKLTE533 VSISSDAFFP543 FRDNVDRAKR553 SGVAYIAAPS 563 GSAADKVVIE573 ACDELGIILA583 HTNLRLFHH
|
|||||
|
|
SER10
3.068
VAL11
3.571
SER12
2.679
LYS14
3.462
SER34
2.677
GLY35
3.856
GLY36
3.126
THR37
2.708
ALA38
4.850
GLU59
4.629
GLY63
3.762
ARG64
2.993
VAL65
3.876
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural insights into the human and avian IMP cyclohydrolase mechanism via crystal structures with the bound XMP inhibitor. Biochemistry. 2004 Feb 10;43(5):1171-83. | ||||
| REF 2 | Crystal structures of human bifunctional enzyme aminoimidazole-4-carboxamide ribonucleotide transformylase/IMP cyclohydrolase in complex with potent sulfonyl-containing antifolates. J Biol Chem. 2004 Apr 23;279(17):18034-45. | ||||
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