Structure of PDB 4kvx Chain B Binding Site BS01

Receptor Information
>4kvx Chain B (length=152) Species: 284812 (Schizosaccharomyces pombe 972h-) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIRPARISDLTGMQNCNLHNLPENYQLKYYLYHAISWPMLSYVATDPKGR
VVGYVLAKMEEEPKDGIPHGHITSVSVMRSYRHLGLAKRLMVQSQRAMVE
VYGAKYMSLHVRKSNRAAIHLYRDTLQFDVQGIESKYYADGEDAYAMHKD
FS
Ligand information
Ligand IDACO
InChIInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKeyZSLZBFCDCINBPY-ZSJPKINUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC23 H38 N7 O17 P3 S
NameACETYL COENZYME *A
ChEMBLCHEMBL1230809
DrugBank
ZINCZINC000008551095
PDB chain4kvx Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kvx Molecular basis for N-terminal acetylation by the heterodimeric NatA complex.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		N21 S75 V76 S77 V78 R83 H84 G86 A88 K89 H111 N116 A118 H121 L122 Y123 T126
Binding residue
(residue number reindexed from 1)		N20 S74 V75 S76 V77 R82 H83 G85 A87 K88 H110 N115 A117 H120 L121 Y122 T125
Annotation score4
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:4kvx, PDBe:4kvx, PDBj:4kvx
PDBsum4kvx
PubMed23912279
UniProtQ9UTI3|ARD1_SCHPO N-terminal acetyltransferase A complex catalytic subunit ard1 (Gene Name=ard1)

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