Structure of PDB 5bu3 Chain A Binding Site BS01

Receptor Information
>5bu3 Chain A (length=181) Species: 295838 (Streptomyces rugosporus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQIDERAMEAGAAALQETIVDPGPLDVTALAVAAALAAGLHSAADDPAAA
LDKCIVLDELTEFAEKLVVHDRPGGIGTTVEYVEVYEDASGVRLGTATGN
AVVLKMEPHMWQFHQSVSELADGSFEAVGVIDCTAMLRRMTQVLRVTGRS
GRYAGKSGFMTLAISDPNQRPPHYSVQVVLC
Ligand information
Ligand ID4W9
InChIInChI=1S/C30H45NO5/c1-6-18-15-28(4)13-16(2)17(3)14-30(28)26(35)24(27(36)31-30)25(34)29(5)19(12-23(18)33)10-11-20-21(29)8-7-9-22(20)32/h13,17-23,32-33,35H,6-12,14-15H2,1-5H3,(H,31,36)/t17-,18-,19+,20+,21-,22+,23-,28+,29-,30-/m1/s1
InChIKeyMRGIYIJISUSCAA-XEYQCMGESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[C@@H]1C[C@]2(C)C=C(C)[C@H](C)C[C@]23NC(=O)C(=C3O)C(=O)[C@]4(C)[C@@H](CC[C@@H]5[C@@H](O)CCC[C@@H]45)C[C@H]1O
CACTVS 3.385CC[CH]1C[C]2(C)C=C(C)[CH](C)C[C]23NC(=O)C(=C3O)C(=O)[C]4(C)[CH](CC[CH]5[CH](O)CCC[CH]45)C[CH]1O
ACDLabs 12.01C32(C(C5=C(C1(CC(C(=CC1(CC(CC)C(CC2CCC4C3CCCC4O)O)C)C)C)NC5=O)O)=O)C
OpenEye OEToolkits 1.9.2CCC1CC2(C=C(C(CC23C(=C(C(=O)C4(C(CCC5C4CCCC5O)CC1O)C)C(=O)N3)O)C)C)C
OpenEye OEToolkits 1.9.2CC[C@@H]1C[C@@]2(C=C([C@@H](C[C@@]23C(=C(C(=O)[C@@]4([C@@H](CC[C@H]5[C@H]4CCC[C@@H]5O)C[C@H]1O)C)C(=O)N3)O)C)C)C
FormulaC30 H45 N O5
Name
ChEMBL
DrugBank
ZINCZINC000584905139
PDB chain5bu3 Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5bu3 Enzyme-Dependent [4 + 2] Cycloaddition Depends on Lid-like Interaction of the N-Terminal Sequence with the Catalytic Core in PyrI4
Resolution1.897 Å
Binding residue
(original residue number in PDB)		A10 L70 E87 Q115 H117 C136 Y177
Binding residue
(residue number reindexed from 1)		A7 L67 E84 Q112 H114 C133 Y174
Annotation score3
Enzymatic activity
Enzyme Commision number 5.-.-.-
Gene Ontology
Molecular Function
GO:0016853 isomerase activity
Biological Process
GO:0017000 antibiotic biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5bu3, PDBe:5bu3, PDBj:5bu3
PDBsum5bu3
PubMed26877021
UniProtK7QVW7|PYRI4_STRRG Spiro-conjugate synthase (Gene Name=pyrI4)

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