Structure of PDB 5zk4 Chain A Binding Site BS01

Receptor Information
>5zk4 Chain A (length=287) Species: 56 (Sorangium cellulosum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RHMKAYMFPGQGSQAKGMGRALFDAFPALTARADGVLGYSIRALCQDDPD
QRLSQTQFTQPALYVVNALSYLKRREEEAPPDFLAGHCLGEFSALFAAGV
FDFETGLALVKKRGELMGDARGGGMAAVIGLDEERVRELLDQNGATAVDI
ANLNSPSQVVISGAKDEIARLQVPFEAAGAKKYTVLRVSAAFHSRFMRPA
MVEFGRFLEGYDFAPPKIPVISNVTARPCKADGIRAALSEQIASPVRWCE
SIRYLMGRGVEEFVECGHGIVLTGLYAQIRRDAQPLV
Ligand information
Ligand ID9EF
InChIInChI=1S/C13H26N3O8P/c1-9(17)14-6-7-15-10(18)4-5-16-12(20)11(19)13(2,3)8-24-25(21,22)23/h11,19H,4-8H2,1-3H3,(H,14,17)(H,15,18)(H,16,20)(H2,21,22,23)/t11-/m0/s1
InChIKeyGTANJSAWPNEGPZ-NSHDSACASA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
CACTVS 3.385CC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.6CC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.6CC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
ACDLabs 12.01O=P(O)(O)OCC(C)(C(C(NCCC(=O)NCCNC(=O)C)=O)O)C
FormulaC13 H26 N3 O8 P
NameN-[2-(acetylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
ChEMBL
DrugBank
ZINC
PDB chain5zk4 Chain A Residue 305 [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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PDB5zk4 Structural basis of protein-protein interactions between a trans-acting acyltransferase and acyl carrier protein in polyketide disorazole biosynthesis
Resolution2.03 Å
Binding residue
(original residue number in PDB)		Q9 C86 M123 N150 L184
Binding residue
(residue number reindexed from 1)		Q11 C88 M125 N152 L186
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q9 C86 L87 R111 H191 Q239
Catalytic site (residue number reindexed from 1) Q11 C88 L89 R113 H193 Q241
Enzyme Commision number 2.3.1.39: [acyl-carrier-protein] S-malonyltransferase.
Gene Ontology
Molecular Function
GO:0004314 [acyl-carrier-protein] S-malonyltransferase activity
GO:0016740 transferase activity

View graph for
Molecular Function
External links
PDB RCSB:5zk4, PDBe:5zk4, PDBj:5zk4
PDBsum5zk4
PubMed29870659
UniProtQ4U443

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