Structure of PDB 5icv Chain A Binding Site BS02

Receptor Information
>5icv Chain A (length=180) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPSSALSEVSLRLLCHDDIDTVKHLCGDWFPIEYPDSWYRDITSNKKFFS
LAATYRGAIVGMIVAEIKNRTKIHKEDGDILASNFSVDTQVAYILSLGVV
KEFRKHGIGSLLLESLKDHISTTAQDHCKAIYLHVLTTNNTAINFYENRD
FKQHHYLPYYYSIRGVLKDGFTYVLYINGG
Ligand information
Ligand ID1XE
InChIInChI=1S/C23H34N7O18P3S/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/h5-6,10-11,14,18,32-35H,3-4,7-9H2,1-2H3,(H,25,31)(H,26,36)(H,40,41)(H,42,43)(H2,24,27,28)(H2,37,38,39)/b6-5+/t18-/m0/s1
InChIKeyIWZWXZGRAJOFTE-QWNKOJSDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)OP(=O)(O)OCc1c(c(c(o1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NC=CSCC(O)O)O
ACDLabs 12.01O=C(N\C=C\SCC(O)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 3.385CC(C)(CO[P](O)(=O)O[P](O)(=O)OCc1oc(n2cnc3c(N)ncnc23)c(O)c1O[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NC=CSCC(O)O
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)OP(=O)(O)OCc1c(c(c(o1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)N/C=C/SCC(O)O)O
CACTVS 3.385CC(C)(CO[P](O)(=O)O[P](O)(=O)OCc1oc(n2cnc3c(N)ncnc23)c(O)c1O[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)N/C=C/SCC(O)O
FormulaC23 H34 N7 O18 P3 S
Name
ChEMBL
DrugBank
ZINCZINC000098208050
PDB chain5icv Chain C Residue 101 [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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PDB5icv Crystal Structure of the Golgi-Associated Human N alpha-Acetyltransferase 60 Reveals the Molecular Determinants for Substrate-Specific Acetylation.
Resolution1.53 Å
Binding residue
(original residue number in PDB)		S100 L101 G102 V103 R108 K109 G111 G113 S114 H138 V139 F149 Y150 N152 R153
Binding residue
(residue number reindexed from 1)		S96 L97 G98 V99 R104 K105 G107 G109 S110 H134 V135 F145 Y146 N148 R149
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=5.62,IC50=2.4uM
Enzymatic activity
Enzyme Commision number 2.3.1.259: N-terminal methionine N(alpha)-acetyltransferase NatF.
2.3.1.48: histone acetyltransferase.
Gene Ontology
Molecular Function
GO:0004596 peptide alpha-N-acetyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups

View graph for
Molecular Function
External links
PDB RCSB:5icv, PDBe:5icv, PDBj:5icv
PDBsum5icv
PubMed27320834
UniProtQ9H7X0|NAA60_HUMAN N-alpha-acetyltransferase 60 (Gene Name=NAA60)

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