Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
KAT2B_HUMAN
Ligand General Information  Top
Ligand Name Coenzyme A Ligand Info
Canonical SMILES CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
InChI 1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKey RGJOEKWQDUBAIZ-IBOSZNHHSA-N
PubChem Compound ID 87642
Drug Binding Sites of Target  Top
PDB ID: 4NSQ      Crystal structure of PCAF
Method X-ray diffraction Resolution 2.31 Å Mutation No [1]
PDB Sequence
KVIEFHVVGN
501
SPNKKILMWL
515
VGLQNVFSHQ
525
LPRMPKEYIT
535
RLVFDPKHKT
545

LALIKDGRVI
555
GGICFRMFPS
565
QGFTEIVFCA
575
VTSNEQVKGY
585
GTHLMNHLKE
595

YHIKHDILNF
605
LTYADEYAIG
615
YFKKQGFSKE
625
IKIPKTKYVG
635
YIKDYEGATL
645

MGCELNP
Residue
Distance (Å)
GLN525
3.561
LEU526
3.547
CYS574
2.805
ALA575
3.375
VAL576
2.689
GLU580
4.239
GLN581
3.136
VAL582
2.875
LYS583
3.306
GLY584
2.684
TYR585
3.425
Residue
Distance (Å)
GLY586
2.961
THR587
3.125
ASP610
4.819
TYR612
2.530
ALA613
3.563
GLY615
3.229
TYR616
3.168
PHE617
3.440
LYS619
2.357
GLN620
4.234
PDB ID: 1CM0      CRYSTAL STRUCTURE OF THE PCAF/COENZYME-A COMPLEX
Method X-ray diffraction Resolution 2.30 Å Mutation No [2]
PDB Sequence
KVIEFHVVGN
501
SLNQKPNKKI
511
LMWLVGLQNV
521
FSHQLPRMPK
531
EYITRLVFDP
541

KHKTLALIKD
551
GRVIGGICFR
561
MFPSQGFTEI
571
VFCAVTSNEQ
581
VKGYGTHLMN
591

HLKEYHIKHD
601
ILNFLTYADE
611
YAIGYFKKQG
621
FSKEIKIPKT
631
KYVGYIKDYE
641

GATLMGCELN
651
PR
Residue
Distance (Å)
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
Residue
Distance (Å)
TYR585
3.856
GLY586
2.803
THR587
2.685
TYR612
3.608
ALA613
3.323
GLY615
3.411
TYR616
3.241
PHE617
3.675
LYS619
3.756
GLN620
4.745
References  Top
REF 1 Dimeric structure of p300/CBP associated factor. BMC Struct Biol. 2014 Jan 14;14:2.
REF 2 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.

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