Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T16902 | Target Info | |||
| Target Name | Histone acetyltransferase KAT2B (KAT2B) | ||||
| Synonyms | Spermidine acetyltransferase KAT2B; PCAF; P300/CBP-associated factor; P/CAF; Lysine acetyltransferase 2B; Histone acetyltransferase PCAF; Histone acetylase PCAF | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | KAT2B | ||||
| Biochemical Class | Acyltransferase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Coenzyme A | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE PCAF/COENZYME-A COMPLEX | PDB:1CM0 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [1] |
| PDB Sequence |
KVIEFHVVGN
501 SLNQKPNKKI511 LMWLVGLQNV521 FSHQLPRMPK531 EYITRLVFDP541 KHKTLALIKD 551 GRVIGGICFR561 MFPSQGFTEI571 VFCAVTSNEQ581 VKGYGTHLMN591 HLKEYHIKHD 601 ILNFLTYADE611 YAIGYFKKQG621 FSKEIKIPKT631 KYVGYIKDYE641 GATLMGCELN 651 PR
|
|||||
|
|
GLN525
3.349
LEU526
3.710
CYS574
2.333
ALA575
3.334
VAL576
2.853
GLU580
4.709
GLN581
3.137
VAL582
2.354
LYS583
3.375
GLY584
2.923
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-methyl-2-[[(3~{R})-1-methylpiperidin-3-yl]amino]-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one | Ligand Info | |||||
| Structure Description | Crystal structure of the human PCAF bromodomain in complex with compound 12 | PDB:6J3O | ||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | No | [2] |
| PDB Sequence |
DQLYSTLKSI
735 LQQVKSHQSA745 WPFMEPVKRT755 EAPGYYEVIR765 FPMDLKTMSE775 RLKNRYYVSK 785 KLFMADLQRV795 FTNCKEYNPP805 ESEYYKCANI815 LEKFFFSKIK825 EAGLID |
|||||
|
|
||||||
| Ligand Name: 4-Chloro-2-methyl-5-(methylamino)pyridazin-3(2H)-one | Ligand Info | |||||
| Structure Description | 1.68A STRUCTURE PCAF BROMODOMAIN WITH 4-chloro-2-methyl-5-(methylamino)pyridazin-3(2H)-one | PDB:5MKX | ||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | No | [3] |
| PDB Sequence |
DQLYSTLKSI
735 LQQVKSHQSA745 WPFMEPVKRT755 EAPGYYEVIR765 FPMDLKTMSE775 RLKNRYYVSK 785 KLFMADLQRV795 FTNCKEYNPP805 ESEYYKCANI815 LEKFFFSKIK825 EAGLID |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .82I or .82I2 or .82I3 or :382I;style chemicals stick;color identity;select .A:746 or .A:747 or .A:748 or .A:752 or .A:756 or .A:757 or .A:760 or .A:799 or .A:802 or .A:803 or .A:809; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4-Aminopiperidin-1-yl)(cyclopropyl)methanone | Ligand Info | |||||
| Structure Description | Crystal structure of human PCAF bromodomain in complex with fragment ZB1916 (fragment 10) | PDB:5FE6 | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [4] |
| PDB Sequence |
RDPDQLYSTL
732 KSILQQVKSH742 QSAWPFMEPV752 KRTEAPGYYE762 VIRFPMDLKT772 MSERLKNRYY 782 VSKKLFMADL792 QRVFTNCKEY802 NPPESEYYKC812 ANILEKFFFS822 KIKEAGLID |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5WZ or .5WZ2 or .5WZ3 or :35WZ;style chemicals stick;color identity;select .A:747 or .A:748 or .A:752 or .A:756 or .A:757 or .A:760 or .A:799 or .A:802 or .A:803 or .A:809; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-methyl-2-phenyl-2H-1,2,3-triazole-4-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human PCAF bromodomain in complex with compound-E (CPD-E) | PDB:5LVR | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [5] |
| PDB Sequence |
DPDQLYSTLK
733 SILQQVKSHQ743 SAWPFMEPVK753 RTEAPGYYEV763 IRFPMDLKTM773 SERLKNRYYV 783 SKKLFMADLQ793 RVFTNCKEYN803 PPESEYYKCA813 NILEKFFFSK823 IKEAGLID |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .78Y or .78Y2 or .78Y3 or :378Y;style chemicals stick;color identity;select .A:746 or .A:747 or .A:748 or .A:752 or .A:756 or .A:757 or .A:760 or .A:799 or .A:802 or .A:803 or .A:809; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-Methyl-2-(Tetrahydro-2h-Pyran-4-Yloxy)benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of human PCAF bromodomain in complex with compound-D (CPD-D), N-methyl-2-(tetrahydro-2H-pyran-4-yloxy)benzamide | PDB:5LVQ | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [5] |
| PDB Sequence |
DPDQLYSTLK
733 SILQQVKSHQ743 SAWPFMEPVK753 RTEAPGYYEV763 IRFPMDLKTM773 SERLKNRYYV 783 SKKLFMADLQ793 RVFTNCKEYN803 PPESEYYKCA813 NILEKFFFSK823 IKEAGLID |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2LX or .2LX2 or .2LX3 or :32LX;style chemicals stick;color identity;select .A:746 or .A:747 or .A:748 or .A:750 or .A:751 or .A:752 or .A:756 or .A:757 or .A:760 or .A:799 or .A:802 or .A:803 or .A:809; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-(2-Hydroxyethyl)-3-Methyl-6,7-Dihydro-5~{h}-Indazol-4-One | Ligand Info | |||||
| Structure Description | Crystal structure of human PCAF bromodomain in complex with fragment ZB2216 (fragment 11) | PDB:5FE7 | ||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | No | [4] |
| PDB Sequence |
RDPDQLYSTL
732 KSILQQVKSH742 QSAWPFMEPV752 KRTEAPGYYE762 VIRFPMDLKT772 MSERLKNRYY 782 VSKKLFMADL792 QRVFTNCKEY802 NPPESEYYKC812 ANILEKFFFS822 KIKEAGLID |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5WU or .5WU2 or .5WU3 or :35WU;style chemicals stick;color identity;select .A:747 or .A:748 or .A:751 or .A:752 or .A:753 or .A:756 or .A:757 or .A:760 or .A:799 or .A:802 or .A:803 or .A:809; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1,4-Dimethyl-7-(acetylamino)-1,2-dihydroquinoline-2-one | Ligand Info | |||||
| Structure Description | Crystal structure of human PCAF bromodomain in complex with compound SL1126 (compound 12) | PDB:5FE8 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [4] |
| PDB Sequence |
DPDQLYSTLK
733 SILQQVKSHQ743 SAWPFMEPVK753 RTEAPGYYEV763 IRFPMDLKTM773 SERLKNRYYV 783 SKKLFMADLQ793 RVFTNCKEYN803 PPESEYYKCA813 NILEKFFFSK823 IKEAGLID |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5WT or .5WT2 or .5WT3 or :35WT;style chemicals stick;color identity;select .A:746 or .A:747 or .A:748 or .A:752 or .A:756 or .A:757 or .A:760 or .A:799 or .A:802 or .A:803 or .A:809; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Methoxy-1,2-benzoxazol-3-amine | Ligand Info | |||||
| Structure Description | Crystal structure of human PCAF bromodomain in complex with fragment MB360 (fragment 4) | PDB:5FE3 | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | No | [4] |
| PDB Sequence |
RDPDQLYSTL
732 KSILQQVKSH742 QSAWPFMEPV752 KRTEAPGYYE762 VIRFPMDLKT772 MSERLKNRYY 782 VSKKLFMADL792 QRVFTNCKEY802 NPPESEYYKC812 ANILEKFFFS822 KIKEAGLID |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5WX or .5WX2 or .5WX3 or :35WX;style chemicals stick;color identity;select .A:747 or .A:748 or .A:752 or .A:756 or .A:757 or .A:760 or .A:799 or .A:802 or .A:803 or .A:809; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2,3-Dihydro-1,4-benzodioxine-5-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human PCAF bromodomain in complex with fragment MB364 (fragment 5) | PDB:5FE4 | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [4] |
| PDB Sequence |
DPDQLYSTLK
733 SILQQVKSHQ743 SAWPFMEPVK753 RTEAPGYYEV763 IRFPMDLKTM773 SERLKNRYYV 783 SKKLFMADLQ793 RVFTNCKEYN803 PPESEYYKCA813 NILEKFFFSK823 IKEAGLID |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5WY or .5WY2 or .5WY3 or :35WY;style chemicals stick;color identity;select .A:746 or .A:747 or .A:748 or .A:752 or .A:756 or .A:757 or .A:760 or .A:799 or .A:802 or .A:803 or .A:809; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-Methyl-2-quinolone | Ligand Info | |||||
| Structure Description | Crystal structure of human PCAF bromodomain in complex with fragment BR004 (fragment 1) | PDB:5FE1 | ||||
| Method | X-ray diffraction | Resolution | 2.22 Å | Mutation | No | [4] |
| PDB Sequence |
DPDQLYSTLK
733 SILQQVKSHQ743 SAWPFMEPVK753 RTEAPGYYEV763 IRFPMDLKTM773 SERLKNRYYV 783 SKKLFMADLQ793 RVFTNCKEYN803 PPESEYYKCA813 NILEKFFFSK823 IKEAGLID |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .12Q or .12Q2 or .12Q3 or :312Q;style chemicals stick;color identity;select .A:747 or .A:748 or .A:752 or .A:756 or .A:757 or .A:760 or .A:799 or .A:802 or .A:803 or .A:809; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Methylisoindolin-1-one | Ligand Info | |||||
| Structure Description | Crystal structure of human PCAF bromodomain in complex with fragment BR013 (fragment 3) | PDB:5FE2 | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [4] |
| PDB Sequence |
PDQLYSTLKS
734 ILQQVKSHQS744 AWPFMEPVKR754 TEAPGYYEVI764 RFPMDLKTMS774 ERLKNRYYVS 784 KKLFMADLQR794 VFTNCKEYNP804 PESEYYKCAN814 ILEKFFFSKI824 KEAGLID |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5WV or .5WV2 or .5WV3 or :35WV;style chemicals stick;color identity;select .A:747 or .A:748 or .A:752 or .A:756 or .A:757 or .A:760 or .A:799 or .A:802 or .A:803 or .A:809; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N6-Acetyl-L-lysine | Ligand Info | |||||
| Structure Description | Crystal structure of human PCAF bromodomain in complex with acetyllysine | PDB:5FE0 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [4] |
| PDB Sequence |
DPDQLYSTLK
733 SILQQVKSHQ743 SAWPFMEPVK753 RTEAPGYYEV763 IRFPMDLKTM773 SERLKNRYYV 783 SKKLFMADLQ793 RVFTNCKEYN803 PPESEYYKCA813 NILEKFFFSK823 IKEAGLID |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ALY or .ALY2 or .ALY3 or :3ALY;style chemicals stick;color identity;select .A:747 or .A:748 or .A:752 or .A:756 or .A:757 or .A:758 or .A:760 or .A:799 or .A:802 or .A:803 or .A:809; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1,4-Dimethyl-7-(methylsulfonylamino)-1,2-dihydroquinoline-2-one | Ligand Info | |||||
| Structure Description | Crystal structure of human PCAF bromodomain in complex with compound SL1122 (compound 13) | PDB:5FE9 | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [4] |
| PDB Sequence |
RDPDQLYSTL
732 KSILQQVKSH742 QSAWPFMEPV752 KRTEAPGYYE762 VIRFPMDLKT772 MSERLKNRYY 782 VSKKLFMADL792 QRVFTNCKEY802 NPPESEYYKC812 ANILEKFFFS822 KIKEAGLID |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5WS or .5WS2 or .5WS3 or :35WS;style chemicals stick;color identity;select .A:747 or .A:748 or .A:750 or .A:751 or .A:752 or .A:753 or .A:756 or .A:757 or .A:760 or .A:799 or .A:802 or .A:803 or .A:809; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-Methyl-2-(tetrahydro-2H-pyran-4-yloxy)-5-[2-oxo-2-(phenylamino)ethoxy]benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of human PCAF bromodomain in complex with compound BDOMB00091a (compound 14) | PDB:5FDZ | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [4] |
| PDB Sequence |
DPDQLYSTLK
733 SILQQVKSHQ743 SAWPFMEPVK753 RTEAPGYYEV763 IRFPMDLKTM773 SERLKNRYYV 783 SKKLFMADLQ793 RVFTNCKEYN803 PPESEYYKCA813 NILEKFFFSK823 IKEAGLI |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5X0 or .5X02 or .5X03 or :35X0;style chemicals stick;color identity;select .A:746 or .A:747 or .A:748 or .A:750 or .A:752 or .A:756 or .A:757 or .A:758 or .A:760 or .A:799 or .A:802 or .A:803 or .A:804 or .A:809; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3E)-4-(1-Methyl-1H-indol-3-YL)but-3-EN-2-one | Ligand Info | |||||
| Structure Description | Structure-based evaluation of selective and non-selective small molecules that block HIV-1 TAT and PCAF association | PDB:1ZS5 | ||||
| Method | Solution NMR | Resolution | N.A. | Mutation | No | [6] |
| PDB Sequence |
GSHMSKEPRD
724 PDQLYSTLKS734 ILQQVKSHQS744 AWPFMEPVKR754 TEAPGYYEVI764 RFPMDLKTMS 774 ERLKNRYYVS784 KKLFMADLQR794 VFTNCKEYNP804 PESEYYKCAN814 ILEKFFFSKI 824 KEAGLIDK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MIB or .MIB2 or .MIB3 or :3MIB;style chemicals stick;color identity;select .A:746 or .A:747 or .A:748 or .A:752 or .A:753 or .A:754 or .A:755 or .A:756 or .A:757 or .A:758 or .A:760 or .A:761 or .A:764 or .A:767 or .A:768 or .A:769 or .A:794 or .A:795 or .A:796 or .A:798 or .A:799 or .A:802 or .A:809; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP746
3.652
PRO747
3.480
PHE748
2.031
VAL752
2.039
LYS753
2.495
ARG754
3.460
THR755
4.215
GLU756
1.954
ALA757
2.291
PRO758
4.517
TYR760
2.355
TYR761
4.965
|
|||||
| Ligand Name: N-(3-Aminopropyl)-2-nitrobenzenamine | Ligand Info | |||||
| Structure Description | Complex structure of PCAF bromodomain with small chemical ligand NP2 | PDB:1WUM | ||||
| Method | Solution NMR | Resolution | N.A. | Mutation | No | [7] |
| PDB Sequence |
GSHMSKEPRD
724 PDQLYSTLKS734 ILQQVKSHQS744 AWPFMEPVKR754 TEAPGYYEVI764 RFPMDLKTMS 774 ERLKNRYYVS784 KKLFMADLQR794 VFTNCKEYNP804 PESEYYKCAN814 ILEKFFFSKI 824 KEAGLIDK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NP2 or .NP22 or .NP23 or :3NP2;style chemicals stick;color identity;select .A:746 or .A:747 or .A:750 or .A:751 or .A:752 or .A:753 or .A:755 or .A:756 or .A:757 or .A:758 or .A:760 or .A:802 or .A:803 or .A:809; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(3-Aminopropyl)-4-methyl-2-nitrobenzenamine | Ligand Info | |||||
| Structure Description | complex structure of PCAF bromodomain with small chemical ligand NP1 | PDB:1WUG | ||||
| Method | Solution NMR | Resolution | N.A. | Mutation | No | [7] |
| PDB Sequence |
GSHMSKEPRD
724 PDQLYSTLKS734 ILQQVKSHQS744 AWPFMEPVKR754 TEAPGYYEVI764 RFPMDLKTMS 774 ERLKNRYYVS784 KKLFMADLQR794 VFTNCKEYNP804 PESEYYKCAN814 ILEKFFFSKI 824 KEAGLIDK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NP1 or .NP12 or .NP13 or :3NP1;style chemicals stick;color identity;select .A:746 or .A:747 or .A:750 or .A:751 or .A:752 or .A:753 or .A:756 or .A:757 or .A:758 or .A:760 or .A:802 or .A:803 or .A:808 or .A:809; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structure of the histone acetyltransferase domain of the human PCAF transcriptional regulator bound to coenzyme A. EMBO J. 1999 Jul 1;18(13):3521-32. | ||||
| REF 2 | Discovery of Pyrrolo[3,2- d]pyrimidin-4-one Derivatives as a New Class of Potent and Cell-Active Inhibitors of P300/CBP-Associated Factor Bromodomain. J Med Chem. 2019 May 9;62(9):4526-4542. | ||||
| REF 3 | Discovery of a Potent, Cell Penetrant, and Selective p300/CBP-Associated Factor (PCAF)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe. J Med Chem. 2017 Jan 26;60(2):695-709. | ||||
| REF 4 | Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain. J Med Chem. 2016 Feb 25;59(4):1648-53. | ||||
| REF 5 | Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening. ACS Med Chem Lett. 2016 Sep 20;7(12):1213-1218. | ||||
| REF 6 | Structure-based evaluation of selective nad non-selective small molecules that block hiv-1 tat and pcaf association | ||||
| REF 7 | Selective small molecules blocking HIV-1 Tat and coactivator PCAF association. J Am Chem Soc. 2005 Mar 2;127(8):2376-7. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.