Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Adenosine triphosphate | Ligand Info | |||||
| Structure Description | Phosphatidylinositol 4-kinase III beta crystallized with ATP | PDB:4WAE | ||||
| Method | X-ray diffraction | Resolution | 3.32 Å | Mutation | No | [1] |
| PDB Sequence |
LLRLFESKLF
139 DISMAISYLY149 NSKEPGVQAY159 IGNRLFCFRN169 EDVDFYLPQL179 LNMYIHMDED 189 VGDAIKPYIV199 HRCRQSINFS209 LQCALLLGAY219 SSDMNSFSSP319 VRLAPEREFI 329 KSLMAIGKRL339 ATLPTKEQKT349 QRLISELSLL359 NHKLPARVWL369 PTAGFDHHVV 379 RVPHTQAVVL389 NSKDKAPYLI399 YVEVLECENF409 DTTSVPARIP419 EWQEKVRRIR 545 EGSPYGHLPN555 WRLLSVIVKC565 GDDLRQELLA575 FQVLKQLQSI585 WEQERVPLWI 595 KPYKILVISA605 DSGMIEPVVN615 AVSIHQVKKQ625 SQLSLLDYFL635 QEHGSYTTEA 645 FLSAQRNFVQ655 SCAGYCLVCY665 LLQVKDRHNG675 NILLDAEGHI685 IHIDFGFILS 695 SSPRNLGFET705 SAFKLTTEFV715 DVMGGLDGDM725 FNYYKMLMLQ735 GLIAARKHMD 745 KVVQIVEIMQ755 QGSQLPCFHG765 SSTIRNLKER775 FHMSMTEEQL785 QLLVEQMVDG 795 SMR
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| Ligand Name: PIK-93 | Ligand Info | |||||
| Structure Description | Phosphatidylinositol 4-kinase III beta-PIK93 in a complex with Rab11a- GTP gammaS | PDB:4D0L | ||||
| Method | X-ray diffraction | Resolution | 2.94 Å | Mutation | Yes | [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 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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| Ligand Name: 5'-Guanosine-Diphosphate-Monothiophosphate | Ligand Info | |||||
| Structure Description | Crystal structure of an engineered construct of phosphatidylinositol 4 kinase III beta in complex with GTP gamma S loaded Rab11 | PDB:5C46 | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | Yes | [3] |
| 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Guanosine-5'-Diphosphate | Ligand Info | |||||
| Structure Description | Crystal structure of an engineered construct of phosphatidylinositol 4 kinase III beta with the inhibitor BQR695 in complex with GDP loaded Rab11 | PDB:5C4G | ||||
| Method | X-ray diffraction | Resolution | 3.20 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 ARIPEDPSAV 516 ALKEPWQEKV526 RRIREGSPYG536 HLPNWRLLSV546 IVKCGDDLRQ556 ELLAFQVLKQ 566 LQSIWEQERV576 PLWIKPYKIL586 VISADSGMIE596 PVVNAVSIHQ606 VKKQSQLSLL 616 DYFLQEHGSY626 TTEAFLSAQR636 NFVQSCAGYC646 LVCYLLQVKD656 RHNGNILLDA 666 EGHIIHIDFG676 FILSSSPKLT696 TEFVDVMGGL706 DGDMFNYYKM716 LMLQGLIAAR 726 KHMDKVVQIV736 EIMQQGSQLP746 CFHGSSTIRN756 LKERFHMSMT766 EEQLQLLVEQ 776 MVDGSM
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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 .GDP or .GDP2 or .GDP3 or :3GDP;style chemicals stick;color identity;select .E:153 or .E:155 or .E:159; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: l]Ethanamide | Ligand Info | |||||
| Structure Description | PI4KB in complex with Rab11 and the MI364 Inhibitor | PDB:5FBV | ||||
| Method | X-ray diffraction | Resolution | 3.29 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 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5W3 or .5W32 or .5W33 or :35W3;style chemicals stick;color identity;select .A:374 or .A:375 or .A:381 or .A:383 or .A:385 or .A:535 or .A:536 or .A:537 or .A:540 or .A:562 or .A:564 or .A:572 or .A:598 or .A:610 or .A:611 or .A:612 or .A:613 or .A:614 or .A:615 or .A:616 or .A:675 or .A:678 or .A:688 or .A:689; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU374
3.657
ASN375
4.745
PRO381
3.453
LEU383
3.663
TYR385
3.640
GLU535
3.908
PRO536
4.805
TRP537
4.449
LYS540
4.930
ILE562
3.147
LYS564
2.241
GLU572
4.383
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| Ligand Name: N-[2-[[6-chloro-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]amino]ethyl]acetamide | Ligand Info | |||||
| Structure Description | PI4KB in complex with Rab11 and the MI356 Inhibitor | PDB:5FBL | ||||
| Method | X-ray diffraction | Resolution | 3.37 Å | Mutation | No | [5] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5W9 or .5W92 or .5W93 or :35W9;style chemicals stick;color identity;select .A:374 or .A:381 or .A:383 or .A:385 or .A:537 or .A:562 or .A:564 or .A:572 or .A:598 or .A:610 or .A:611 or .A:612 or .A:613 or .A:614 or .A:615 or .A:616 or .A:617 or .A:675 or .A:676 or .A:678 or .A:688 or .A:689; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU374
3.570
PRO381
3.555
LEU383
3.729
TYR385
4.147
TRP537
4.965
ILE562
3.379
LYS564
2.216
GLU572
4.503
TYR598
3.459
ILE610
3.533
GLU611
3.676
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| Ligand Name: 6-Chloro-3-(3,4-Dimethoxyphenyl)-2-Methylimidazo[1,2-B]pyridazin-8-Amine | Ligand Info | |||||
| Structure Description | Phosphatidylinositol 4-kinase III beta crystallized with MI103 inhibitor | PDB:4WAG | ||||
| Method | X-ray diffraction | Resolution | 3.41 Å | Mutation | No | [1] |
| PDB Sequence |
LLRLFESKLF
139 DISMAISYLY149 NSKEPGVQAY159 IGNRLFCFRN169 EDVDFYLPQL179 LNMYIHMDED 189 VGDAIKPYIV199 HRCRQSINFS209 LQCALLLGAY219 SSDMSFSSPV320 RLAPEREFIK 330 SLMAIGKRLA340 TLPTKEQKTQ350 RLISELSLLN360 HKLPARVWLP370 TAGFDHHVVR 380 VPHTQAVVLN390 SKDKAPYLIY400 VEVLECENFD410 TTSVPARIPE420 WQEKVRRIRE 546 GSPYGHLPNW556 RLLSVIVKCG566 DDLRQELLAF576 QVLKQLQSIW586 EQERVPLWIK 596 PYKILVISAD606 SGMIEPVVNA616 VSIHQVKKQS626 QLSLLDYFLQ636 EHGSYTTEAF 646 LSAQRNFVQS656 CAGYCLVCYL666 LQVKDRHNGN676 ILLDAEGHII686 HIDFGFILSS 696 SPRNLGFETS706 AFKLTTEFVD716 VMGGLDGDMF726 NYYKMLMLQG736 LIAARKHMDK 746 VVQIVEIMQQ756 GSQLPCFHGS766 STIRNLKERF776 HMSMTEEQLQ786 LLVEQMVDGS 796 MR
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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 .3K7 or .3K72 or .3K73 or :33K7;style chemicals stick;color identity;select .A:389 or .A:396 or .A:562 or .A:564 or .A:572 or .A:598 or .A:610 or .A:611 or .A:612 or .A:613 or .A:614 or .A:616 or .A:618 or .A:678 or .A:688 or .A:689 or .A:690; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[2-[[6-chloro-3-[3-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-4-methoxyphenyl]-2-methylimidazo[1,2-b]pyridazin-8-yl]amino]ethyl]acetamide | Ligand Info | |||||
| Structure Description | PI4KB in complex with Rab11 and the MI369 Inhibitor | PDB:5FBW | ||||
| Method | X-ray diffraction | Resolution | 3.49 Å | Mutation | Yes | [6] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5W8 or .5W82 or .5W83 or :35W8;style chemicals stick;color identity;select .A:374 or .A:381 or .A:383 or .A:385 or .A:535 or .A:537 or .A:562 or .A:563 or .A:564 or .A:567 or .A:598 or .A:610 or .A:611 or .A:612 or .A:613 or .A:614 or .A:615 or .A:616 or .A:617 or .A:678 or .A:688 or .A:689; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU374
3.615
PRO381
2.849
LEU383
4.267
TYR385
4.704
GLU535
4.262
TRP537
4.667
ILE562
2.936
VAL563
4.975
LYS564
2.676
ASP567
3.674
TYR598
3.422
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| Ligand Name: N-[2-[[6-chloro-3-[3-[4-(hydroxymethyl)piperidin-1-yl]sulfonyl-4-methoxyphenyl]-2-methylimidazo[1,2-b]pyridazin-8-yl]amino]ethyl]acetamide | Ligand Info | |||||
| Structure Description | PI4KB in complex with Rab11 and the MI358 Inhibitor | PDB:5FBQ | ||||
| Method | X-ray diffraction | Resolution | 3.79 Å | Mutation | No | [7] |
| PDB Sequence |
SWLLRLFESK
137 LFDISMAISY147 LYNSKEPGVQ157 AYIGNRLFCF167 RNEDVDFYLP177 QLLNMYIHMD 187 EDVGDAIKPY197 IVHRCRQSIN207 FSLQCALLLG217 AYSSRGTKLR237 KLILSDERLA 308 PEREFIKSLM318 AIGKRLATLP328 TKEQKTQRLI338 SELSLLNHKL348 PARVWLPTAG 358 FDHHVVRVPH368 TQAVVLNSKD378 KAPYLIYVEV388 LECENFDTTS398 VPARIPENVA 532 LKEPWQEKVR542 RIREGSPYGH552 LPNWRLLSVI562 VKCGDDLRQE572 LLAFQVLKQL 582 QSIWEQERVP592 LWIKPYKILV602 ISADSGMIEP612 VVNAVSIHQV622 KKQSQLSLLD 632 YFLQEHGSYT642 TEAFLSAQRN652 FVQSCAGYCL662 VCYLLQVKDR672 HNGNILLDAE 682 GHIIHIDFGF692 ILSSSFKLTT712 EFVDVMGGLD722 GDMFNYYKML732 MLQGLIAARK 742 HMDKVVQIVE752 IMQQGSQLPC762 FHGSSTIRNL772 KERFHMSMTE782 EQLQLLVEQM 792 VDGSMRS
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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 .5W6 or .5W62 or .5W63 or :35W6;style chemicals stick;color identity;select .A:374 or .A:375 or .A:377 or .A:381 or .A:383 or .A:385 or .A:535 or .A:537 or .A:540 or .A:560 or .A:562 or .A:564 or .A:572 or .A:598 or .A:610 or .A:611 or .A:612 or .A:613 or .A:614 or .A:615 or .A:616 or .A:675 or .A:676 or .A:678 or .A:688 or .A:689; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU374
3.034
ASN375
4.068
LYS377
4.484
PRO381
3.724
LEU383
4.042
TYR385
3.518
GLU535
4.631
TRP537
3.627
LYS540
4.726
SER560
4.793
ILE562
3.263
LYS564
2.423
GLU572
4.717
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| Ligand Name: N-[5-[3-[dihydroxy-(4-hydroxyanilino)-lambda4-sulfanyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of an engineered construct of phosphatidylinositol 4 kinase III beta with a potent and selective inhibitor in complex with GDP loaded Rab11 | PDB:5EUQ | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | Yes | [8] |
| 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 ARIPPSAVAL 518 KEPWQEKVRR528 IREGSPYGHL538 PNWRLLSVIV548 KCGDDLRQEL558 LAFQVLKQLQ 568 SIWEQERVPL578 WIKPYKILVI588 SADSGMIEPV598 VNAVSIHQVK608 KQSQLSLLDY 618 FLQEHGSYTT628 EAFLSAQRNF638 VQSCAGYCLV648 CYLLQVKDRH658 NGNILLDAEG 668 HIIHIDFGFI678 LSSSPKLTTE698 FVDVMGGLDG708 DMFNYYKMLM718 LQGLIAARKH 728 MDKVVQIVEI738 MQQGSQLPCF748 HGSSTIRNLK758 ERFHMSMTEE768 QLQLLVEQMV 778 DGSM
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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 .5S8 or .5S82 or .5S83 or :35S8;style chemicals stick;color identity;select .E:374 or .E:375 or .E:381 or .E:383 or .E:547 or .E:549 or .E:552 or .E:554 or .E:557 or .E:583 or .E:595 or .E:596 or .E:597 or .E:598 or .E:599 or .E:601 or .E:602 or .E:603 or .E:606 or .E:660 or .E:661 or .E:663 or .E:671 or .E:673 or .E:674 or .E:675; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU374
3.042
ASN375
4.653
PRO381
3.548
LEU383
4.972
ILE547
2.770
LYS549
2.591
ASP552
4.968
LEU554
4.650
GLU557
3.000
TYR583
3.096
ILE595
2.779
GLU596
3.917
PRO597
3.323
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| Ligand Name: N~2~-[7-(3,4-Dimethoxyphenyl)quinoxalin-2-Yl]-N-Methylglycinamide | Ligand Info | |||||
| Structure Description | Crystal structure of an engineered construct of phosphatidylinositol 4 kinase III beta with the inhibitor BQR695 in complex with GDP loaded Rab11 | PDB:5C4G | ||||
| Method | X-ray diffraction | Resolution | 3.20 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 ARIPEDPSAV 516 ALKEPWQEKV526 RRIREGSPYG536 HLPNWRLLSV546 IVKCGDDLRQ556 ELLAFQVLKQ 566 LQSIWEQERV576 PLWIKPYKIL586 VISADSGMIE596 PVVNAVSIHQ606 VKKQSQLSLL 616 DYFLQEHGSY626 TTEAFLSAQR636 NFVQSCAGYC646 LVCYLLQVKD656 RHNGNILLDA 666 EGHIIHIDFG676 FILSSSPKLT696 TEFVDVMGGL706 DGDMFNYYKM716 LMLQGLIAAR 726 KHMDKVVQIV736 EIMQQGSQLP746 CFHGSSTIRN756 LKERFHMSMT766 EEQLQLLVEQ 776 MVDGSM
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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 .BQR or .BQR2 or .BQR3 or :3BQR;style chemicals stick;color identity;select .E:374 or .E:381 or .E:383 or .E:547 or .E:549 or .E:552 or .E:554 or .E:557 or .E:583 or .E:595 or .E:596 or .E:597 or .E:598 or .E:599 or .E:601 or .E:602 or .E:663 or .E:673 or .E:674 or .E:675; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU374
3.498
PRO381
3.845
LEU383
3.723
ILE547
3.878
LYS549
3.068
ASP552
3.728
LEU554
4.718
GLU557
2.773
TYR583
2.829
ILE595
3.459
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|||||
| Ligand Name: (S)-4-(6-amino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human Phosphatidylinositol 4-kinase III beta (PI4KIIIbeta) in complex with ligand 44 | PDB:6GL3 | ||||
| Method | X-ray diffraction | Resolution | 2.77 Å | Mutation | No | [9] |
| PDB Sequence |
APEREFIKSL
332 MAIGKRLATL342 PTKEQKTQRL352 ISELSLLNHK362 LPARVWLPTA372 GFDHHVVRVP 382 HTQAVVLNSK392 DKAPYLIYVE402 VLECENFDTT412 SVPARIPENE535 PWQEKVRRIR 545 EGSPYGHLPN555 WRLLSVIVKC565 GDDLRQELLA575 FQVLKQLQSI585 WEQERVPLWI 595 KPYKILVISA605 DSGMIEPVVN615 AVSIHQVKKQ625 SQLSLLDYFL635 QEHGSYTTEA 645 FLSAQRNFVQ655 SCAGYCLVCY665 LLQVKDRHNG675 NILLDAEGHI685 IHIDFGFILS 695 STSAFKLTTE713 FVDVMGGLDG723 DMFNYYKMLM733 LQGLIAARKH743 MDKVVQIVEI 753 MQQGSQLPCF763 HGSSTIRNLK773 ERFHMSMTEE783 QLQLLVEQMV793 DGSM |
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Click to Show 3D Structure of This Binding Site
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| Ligand Name: ~{N}-[2-[[3-[3-[(4-azanylcyclohexyl)sulfamoyl]-4-methoxy-phenyl]-6-chloranyl-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide | Ligand Info | |||||
| Structure Description | PI4KB in complex with Rab11 and the MI359 Inhibitor | PDB:5FBR | ||||
| Method | X-ray diffraction | Resolution | 3.28 Å | Mutation | Yes | [10] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5W7 or .5W72 or .5W73 or :35W7;style chemicals stick;color identity;select .A:374 or .A:375 or .A:381 or .A:383 or .A:385 or .A:535 or .A:537 or .A:560 or .A:562 or .A:564 or .A:572 or .A:598 or .A:610 or .A:611 or .A:612 or .A:613 or .A:614 or .A:615 or .A:616 or .A:675 or .A:676 or .A:678 or .A:688 or .A:689 or .A:690; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU374
3.080
ASN375
4.413
PRO381
3.485
LEU383
4.049
TYR385
4.093
GLU535
4.836
TRP537
4.588
SER560
4.880
ILE562
3.247
LYS564
2.397
GLU572
4.082
TYR598
3.294
ILE610
3.434
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Highly Selective Phosphatidylinositol 4-Kinase IIIbeta Inhibitors and Structural Insight into Their Mode of Action. J Med Chem. 2015 May 14;58(9):3767-93. | ||||
| REF 2 | Structures of PI4KIIIbeta complexes show simultaneous recruitment of Rab11 and its effectors. Science. 2014 May 30;344(6187):1035-8. | ||||
| REF 3 | 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. | ||||
| REF 4 | PI4KB in complex with Rab11 and the MI364 Inhibitor | ||||
| REF 5 | PI4KB in complex with Rab11 and the MI356 Inhibitor | ||||
| REF 6 | PI4KB in complex with Rab11 and the MI369 Inhibitor | ||||
| REF 7 | PI4KB in complex with Rab11 and the MI358 Inhibitor | ||||
| REF 8 | Design and Structural Characterization of Potent and Selective Inhibitors of Phosphatidylinositol 4 Kinase III. J Med Chem. 2016 Mar 10;59(5):1830-9. | ||||
| REF 9 | Discovery of a Potent, Orally Bioavailable PI4KIIIbeta Inhibitor (UCB9608) Able To Significantly Prolong Allogeneic Organ Engraftment in Vivo. J Med Chem. 2018 Aug 9;61(15):6705-6723. | ||||
| REF 10 | PI4KB in complex with Rab11 and the MI359 Inhibitor | ||||
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