Structure of PDB 4kvm Chain E Binding Site BS02

Receptor Information
>4kvm Chain E (length=153) Species: 284812 (Schizosaccharomyces pombe 972h-) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDIRPARISDLTGMQNCNLHNLPENYQLKYYLYHAISWPMLSYVATDPKG
RVVGYVLAKMEEEPKDGIPHGHITSVSVMRSYRHLGLAKRLMVQSQRAMV
EVYGAKYMSLHVRKSNRAAIHLYRDTLQFDVQGIESKYYADGEDAYAMHK
DFS
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 chain4kvm Chain I Residue 5201 [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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PDB4kvm Molecular basis for N-terminal acetylation by the heterodimeric NatA complex.
Resolution2.597 Å
Binding residue
(original residue number in PDB)		N21 L22 V76 S77 V78 R83 H84 G86 L87 A88 H111 V112 N116 A118 L122 Y123
Binding residue
(residue number reindexed from 1)		N21 L22 V76 S77 V78 R83 H84 G86 L87 A88 H111 V112 N116 A118 L122 Y123
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=5.05,Ki=8.9uM
Enzymatic activity
Enzyme Commision number 2.3.1.255: N-terminal amino-acid N(alpha)-acetyltransferase NatA.
Gene Ontology
Molecular Function
GO:0004596 peptide alpha-N-acetyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
Biological Process
GO:0006474 N-terminal protein amino acid acetylation
Cellular Component
GO:0031415 NatA complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4kvm, PDBe:4kvm, PDBj:4kvm
PDBsum4kvm
PubMed23912279
UniProtQ9UTI3|ARD1_SCHPO N-terminal acetyltransferase A complex catalytic subunit ard1 (Gene Name=ard1)

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