Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T12541 | Target Info | |||
| Target Name | Phosphatidylinositol-4-kinase beta (PI4KB) | ||||
| Synonyms | PtdIns 4-kinase beta; Phosphatidylinositol 4-kinase beta; PIK4CB; PI4Kbeta; PI4K92; PI4K-beta; NPIK | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | PI4KB | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 5'-Guanosine-Diphosphate-Monothiophosphate | Ligand Info | |||
| Canonical SMILES | C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N | ||||
| InChI | 1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 | ||||
| InChIKey | XOFLBQFBSOEHOG-UUOKFMHZSA-N | ||||
| PubChem Compound ID | 135398675 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5FBV PI4KB in complex with Rab11 and the MI364 Inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 3.29 Å | Mutation | Yes | [1] |
| PDB Sequence |
SWLLRLFESK
137 LFDISMAISY147 LYNSKEPGVQ157 AYIGNRLFCF167 RNEDVDFYLP177 QLLNMYIHMD 187 EDVGDAIKPY197 IVHRCRQSIN207 FSLQCALLLG217 AYSSRGTKLR237 KLILSRLAPE 310 REFIKSLMAI320 GKRLATLPTK330 EQKTQRLISE340 LSLLNHKLPA350 RVWLPTAGFD 360 HHVVRVPHTQ370 AVVLNSKDKA380 PYLIYVEVLE390 CENFDTTSVP400 ARIPENVALK 534 EPWQEKVRRI544 REGSPYGHLP554 NWRLLSVIVK564 CGDDLRQELL574 AFQVLKQLQS 584 IWEQERVPLW594 IKPYKILVIS604 ADSGMIEPVV614 NAVSIHQVKK624 QSQLSLLDYF 634 LQEHGSYTTE644 AFLSAQRNFV654 QSCAGYCLVC664 YLLQVKDRHN674 GNILLDAEGH 684 IIHIDFGFIL694 SSSFKLTTEF714 VDVMGGLDGD724 MFNYYKMLML734 QGLIAARKHM 744 DKVVQIVEIM754 QQGSQLPCFH764 GSSTIRNLKE774 RFHMSMTEEQ784 LQLLVEQMVD 794 GSMRS
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| PDB ID: 5FBL PI4KB in complex with Rab11 and the MI356 Inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 3.37 Å | Mutation | No | [2] |
| PDB Sequence |
SWLLRLFESK
137 LFDISMAISY147 LYNSKEPGVQ157 AYIGNRLFCF167 RNEDVDFYLP177 QLLNMYIHMD 187 EDVGDAIKPY197 IVHRCRQSIN207 FSLQCALLLG217 AYSSRGTKLR237 KLILSRLAPE 310 REFIKSLMAI320 GKRLATLPTK330 EQKTQRLISE340 LSLLNHKLPA350 RVWLPTAGFD 360 HHVVRVPHTQ370 AVVLNSKDKA380 PYLIYVEVLE390 CENFDTTSVP400 ARIPENVALK 534 EPWQEKVRRI544 REGSPYGHLP554 NWRLLSVIVK564 CGDDLRQELL574 AFQVLKQLQS 584 IWEQERVPLW594 IKPYKILVIS604 ADSGMIEPVV614 NAVSIHQVKK624 QSQLSLLDYF 634 LQEHGSYTTE644 AFLSAQRNFV654 QSCAGYCLVC664 YLLQVKDRHN674 GNILLDAEGH 684 IIHIDFGFIL694 SSSFKLTTEF714 VDVMGGLDGD724 MFNYYKMLML734 QGLIAARKHM 744 DKVVQIVEIM754 QQGSQLPCFH764 GSSTIRNLKE774 RFHMSMTEEQ784 LQLLVEQMVD 794 GSMRS
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| PDB ID: 5FBW PI4KB in complex with Rab11 and the MI369 Inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 3.49 Å | Mutation | Yes | [3] |
| PDB Sequence |
SWLLRLFESK
137 LFDISMAISY147 LYNSKEPGVQ157 AYIGNRLFCF167 RNEDVDFYLP177 QLLNMYIHMD 187 EDVGDAIKPY197 IVHRCRQSIN207 FSLQCALLLG217 AYSSRGTKLR237 KLILSRLAPE 310 REFIKSLMAI320 GKRLATLPTK330 EQKTQRLISE340 LSLLNHKLPA350 RVWLPTAGFD 360 HHVVRVPHTQ370 AVVLNSKDKA380 PYLIYVEVLE390 CENFDTTSVP400 ARIPENVALK 534 EPWQEKVRRI544 REGSPYGHLP554 NWRLLSVIVK564 CGDDLRQELL574 AFQVLKQLQS 584 IWEQERVPLW594 IKPYKILVIS604 ADSGMIEPVV614 NAVSIHQVKK624 QSQLSLLDYF 634 LQEHGSYTTE644 AFLSAQRNFV654 QSCAGYCLVC664 YLLQVKDRHN674 GNILLDAEGH 684 IIHIDFGFIL694 SFKLTTEFVD716 VMGGLDGDMF726 NYYKMLMLQG736 LIAARKHMDK 746 VVQIVEIMQQ756 GSQLPCFHGS766 STIRNLKERF776 HMSMTEEQLQ786 LLVEQMVDGS 796 MRS
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| PDB ID: 4D0L Phosphatidylinositol 4-kinase III beta-PIK93 in a complex with Rab11a- GTP gammaS | ||||||
| Method | X-ray diffraction | Resolution | 2.94 Å | Mutation | Yes | [4] |
| PDB Sequence |
SWLLRLFESK
137 LFDISMAISY147 LYNSKEPGVQ157 AYIGNRLFCF167 RNEDVDFYLP177 QLLNMYIHMD 187 EDVGDAIKPY197 IVHRCRQSIN207 FSLQCALLLG217 AYSSRGTKLR237 KLILSRLAPE 310 REFIKSLMAI320 GKRLATLPTK330 EQKTQRLISE340 LSLLNHKLPA350 RVWLPTAGFD 360 HHVVRVPHTQ370 AVVLNSKDKA380 PYLIYVEVLE390 CENFDTTSVP400 ARIPENPSAV 516 ALKEPWQEKV526 RRIREGSPYG536 HLPNWRLLSV546 IVKCGDDLRQ556 ELLAFQVLKQ 566 LQSIWEQERV576 PLWIKPYKIL586 VISADSGMIE596 PVVNAVSIHQ606 VKKQSQLSLL 616 DYFLQEHGSY626 TTEAFLSAQR636 NFVQSCAGYC646 LVCYLLQVKD656 RHNGNILLDA 666 EGHIIHIDFG676 FILSSSSAFK694 LTTEFVDVMG704 GLDGDMFNYY714 KMLMLQGLIA 724 ARKHMDKVVQ734 IVEIMQQGSQ744 LPCFHGSSTI754 RNLKERFHMS764 MTEEQLQLLV 774 EQMVDGSMRS784
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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 .GSP or .GSP2 or .GSP3 or :3GSP;style chemicals stick;color identity;select .A:153 or .A:155 or .A:156 or .A:159; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5C46 Crystal structure of an engineered construct of phosphatidylinositol 4 kinase III beta in complex with GTP gamma S loaded Rab11 | ||||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | Yes | [5] |
| PDB Sequence |
SWLLRLFESK
137 LFDISMAISY147 LYNSKEPGVQ157 AYIGNRLFCF167 RNEDVDFYLP177 QLLNMYIHMD 187 EDVGDAIKPY197 IVHRCRQSIN207 FSLQCALLLG217 AYSSRGTKLR237 KLILSDRLAP 309 EREFIKSLMA319 IGKRLATLPT329 KEQKTQRLIS339 ELSLLNHKLP349 ARVWLPTAGF 359 DHHVVRVPHT369 QAVVLNSKDK379 APYLIYVEVL389 ECENFDTTSV399 PARIPDPSAV 516 ALKEPWQEKV526 RRIREGSPYG536 HLPNWRLLSV546 IVKCGDDLRQ556 ELLAFQVLKQ 566 LQSIWEQERV576 PLWIKPYKIL586 VISADSGMIE596 PVVNAVSIHQ606 VKKQSQLSLL 616 DYFLQEHGSY626 TTEAFLSAQR636 NFVQSCAGYC646 LVCYLLQVKD656 RHNGNILLDA 666 EGHIIHIDFG676 FILSSSPSAF693 KLTTEFVDVM703 GGLDGDMFNY713 YKMLMLQGLI 723 AARKHMDKVV733 QIVEIMQQGS743 QLPCFHGSST753 IRNLKERFHM763 SMTEEQLQLL 773 VEQMVDGSM
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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 .GSP or .GSP2 or .GSP3 or :3GSP;style chemicals stick;color identity;select .E:155 or .E:159; 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 | PI4KB in complex with Rab11 and the MI364 Inhibitor | ||||
| REF 2 | PI4KB in complex with Rab11 and the MI356 Inhibitor | ||||
| REF 3 | PI4KB in complex with Rab11 and the MI369 Inhibitor | ||||
| REF 4 | Structures of PI4KIIIbeta complexes show simultaneous recruitment of Rab11 and its effectors. Science. 2014 May 30;344(6187):1035-8. | ||||
| REF 5 | Using hydrogen deuterium exchange mass spectrometry to engineer optimized constructs for crystallization of protein complexes: Case study of PI4KIIIbeta with Rab11. Protein Sci. 2016 Apr;25(4):826-39. | ||||
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