Structure of PDB 6t6y Chain A Binding Site BS01

Receptor Information
>6t6y Chain A (length=253) Species: 1109705 (Streptomyces sp. BC16019) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RDVFEVFSRDGTPIRGFSRPGPGETVVLVHGVAMDRRIWAESGFLDALPD
AHVLALDLRGRGESGRVGTAEGHALRRYVEDVRAVLDRFGRARYSLFGTF
FGGRIALQVAAVDTRVARAFSFCAHAEQVEIPEDAVEEEAVAVEGPGGHA
YLRDHFTGRGAPPWMVEACARVDPGELGAATRGLLHGSDRRTERGHPDQE
LVLITADGDADLAPFHAGERRLGAHLWLVDAPTRIKAAGRLAEVGRRVAG
VLA
Ligand information
Ligand IDMQH
InChIInChI=1S/C42H62N8O7S/c1-23(2)30-36(53)49-33(41(5,6)7)35(44-22-28(51)50-19-17-24(3)32(50)38(55)46-30)48-34(42(8,9)10)39(56)47-31(25(4)26-15-13-12-14-16-26)37(54)45-27(21-29(52)57-11)40-43-18-20-58-40/h12-16,18,20,23-25,27,30-34H,17,19,21-22H2,1-11H3,(H,44,48)(H,45,54)(H,46,55)(H,47,56)(H,49,53)/t24-,25+,27-,30+,31+,32+,33-,34-/m1/s1
InChIKeyKSIZLOPUXFSFNR-XZNJZDOZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1CCN2[C@@H]1C(=O)N[C@H](C(=O)N[C@H](/C(=N\[C@H](C(=O)N[C@@H]([C@@H](C)c3ccccc3)C(=O)N[C@H](CC(=O)OC)c4nccs4)C(C)(C)C)/NCC2=O)C(C)(C)C)C(C)C
CACTVS 3.385COC(=O)C[CH](NC(=O)[CH](NC(=O)[CH](N=C1NCC(=O)N2CC[CH](C)[CH]2C(=O)N[CH](C(C)C)C(=O)N[CH]1C(C)(C)C)C(C)(C)C)[CH](C)c3ccccc3)c4sccn4
CACTVS 3.385COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N=C1NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c3ccccc3)c4sccn4
OpenEye OEToolkits 2.0.7CC1CCN2C1C(=O)NC(C(=O)NC(C(=NC(C(=O)NC(C(C)c3ccccc3)C(=O)NC(CC(=O)OC)c4nccs4)C(C)(C)C)NCC2=O)C(C)(C)C)C(C)C
FormulaC42 H62 N8 O7 S
NameBottromycin A2
ChEMBLCHEMBL1256112
DrugBank
ZINCZINC000095544781
PDB chain6t6y Chain A Residue 301 [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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PDB6t6y The bottromycin epimerase BotH defines a group of atypical alpha / beta-hydrolase-fold enzymes.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		F109 F110 R113 E148 H164 F165 M174 T190 L193 I244
Binding residue
(residue number reindexed from 1)		F100 F101 R104 E139 H155 F156 M165 T181 L184 I235
Annotation score1
Binding affinityMOAD: Kd=232nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:6t6y, PDBe:6t6y, PDBj:6t6y
PDBsum6t6y
PubMed32601484
UniProtK4MHV9

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