Structure of PDB 7kd7 Chain A Binding Site BS02

Receptor Information
>7kd7 Chain A (length=204) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EERAAMDAVCAKVDAANRLGDPLEAFPVFKKYDRNGLNVSIECKRVSGLE
PATVDWAFDLTKTNMQTMYEQSEWGWKDREKREEMTDDRAWYLIAWENSS
VPVAFSHFRFDVECGDEVLYCYEVQLESKVRRKGLGKFLIQILQLMANST
QMKKVMLTVFKHNHGAYQFFREALQFEIDDSSPSMSGCCGEDCSYEILSR
RTKF
Ligand information
Ligand IDCMC
InChIInChI=1S/C23H38N7O18P3S/c1-23(2,18(35)21(36)26-4-3-13(31)25-5-6-52-8-14(32)33)9-45-51(42,43)48-50(40,41)44-7-12-17(47-49(37,38)39)16(34)22(46-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,25,31)(H,26,36)(H,32,33)(H,40,41)(H,42,43)(H2,24,27,28)(H2,37,38,39)/t12-,16-,17-,18+,22-/m1/s1
InChIKeyOBUOSIHPWVNVJN-GRFIIANRSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
CACTVS 3.370CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSCC(O)=O
OpenEye OEToolkits 1.7.2CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)O)O
OpenEye OEToolkits 1.7.2CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)O)O
CACTVS 3.370CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(O)=O
FormulaC23 H38 N7 O18 P3 S
NameCARBOXYMETHYL COENZYME *A
ChEMBL
DrugBank
ZINCZINC000085534448
PDB chain7kd7 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7kd7 Novel Bisubstrate Inhibitors for Protein N-Terminal Acetyltransferase D.
Resolution1.44 Å
Binding residue
(original residue number in PDB)		M81 E139 V140 Q141 L142 R147 R148 G150 G152 K153 T174 N179 G181 A182 F185 F186 A189
Binding residue
(residue number reindexed from 1)		M65 E123 V124 Q125 L126 R131 R132 G134 G136 K137 T158 N163 G165 A166 F169 F170 A173
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.257: N-terminal L-serine N(alpha)-acetyltransferase NatD.
Gene Ontology
Molecular Function
GO:0010485 histone H4 acetyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0043998 histone H2A acetyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:7kd7, PDBe:7kd7, PDBj:7kd7
PDBsum7kd7
PubMed34110812
UniProtQ86UY6|NAA40_HUMAN N-alpha-acetyltransferase 40 (Gene Name=NAA40)

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