Structure of PDB 4my0 Chain E Binding Site BS02

Receptor Information
>4my0 Chain E (length=386) Species: 479435 (Kribbella flavida DSM 17836) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLRLVDITETQLDDVLRVRARSFGLLAAGAREDWVRDAVEFVHDGRFLGV
VSGDEVVAAARIWDFQQWWGGRRVPMAGIAGVVVAPEYRGRGVGSLLMRG
VLERSRDKGMPISALYPATTVIYRHLGYEFGGHRYRFSFQAADLRSLGGR
EVAVRRAGAKDAARFLELVGTAHEASRASGLLVWPESKIAEWLEDEENFA
YLAEDGFVVYNWSDGDLQVDELVAHSEATARALWATVGSGASIARTVHAY
LSPNDPVHLLVEHEADKQAHVQRWMLRLLDAPAAIAARGFAPGAAAEVDL
LIDDPGVPAQSGRWHLSVADGTGELTPSDRSGDVLQLGSRGLAALYAGTP
LAALRTAGLVTGGPVASDRLLDTAFGGAAPYMLDYF
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 chain4my0 Chain E Residue 400 [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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PDB4my0 Crystal Structure of GCN5-related N-acetyltransferase from Kribbella flavida
Resolution2.101 Å
Binding residue
(original residue number in PDB)		V85 V87 R92 G93 G95 G97 S98 A121 Y126
Binding residue
(residue number reindexed from 1)		V82 V84 R89 G90 G92 G94 S95 A118 Y123
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0034069 aminoglycoside N-acetyltransferase activity
Biological Process
GO:0030649 aminoglycoside antibiotic catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4my0, PDBe:4my0, PDBj:4my0
PDBsum4my0
PubMed
UniProtD2PVF8

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