Structure of PDB 6t6z Chain A Binding Site BS01

Receptor Information
>6t6z 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 IDMRB
InChIInChI=1S/C42H62N8O7S2/c1-24-16-19-50-29(51)23-44-35(33(41(3,4)5)49-36(53)27(17-20-58-10)45-38(55)32(24)50)48-34(42(6,7)8)39(56)47-31(25(2)26-14-12-11-13-15-26)37(54)46-28(22-30(52)57-9)40-43-18-21-59-40/h11-15,18,21,24-25,27-28,31-34H,16-17,19-20,22-23H2,1-10H3,(H,44,48)(H,45,55)(H,46,54)(H,47,56)(H,49,53)/t24-,25+,27+,28-,31+,32+,33-,34-/m1/s1
InChIKeyUKQGBVVGYFFJII-KFUANGRESA-N
SMILES
SoftwareSMILES
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](CCSC)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c3ccccc3)c4sccn4
CACTVS 3.385COC(=O)C[CH](NC(=O)[CH](NC(=O)[CH](N=C1NCC(=O)N2CC[CH](C)[CH]2C(=O)N[CH](CCSC)C(=O)N[CH]1C(C)(C)C)C(C)(C)C)[CH](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)CCSC
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)CCSC
FormulaC42 H62 N8 O7 S2
NameBottromycin A2 derivative
ChEMBL
DrugBank
ZINC
PDB chain6t6z 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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PDB6t6z The bottromycin epimerase BotH defines a group of atypical alpha / beta-hydrolase-fold enzymes.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F109 F110 R113 E148 Y160 H164 F165 T190 L193 S197
Binding residue
(residue number reindexed from 1)		F100 F101 R104 E139 Y151 H155 F156 T181 L184 S188
Annotation score1
Binding affinityMOAD: Kd=3.2uM
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:6t6z, PDBe:6t6z, PDBj:6t6z
PDBsum6t6z
PubMed32601484
UniProtK4MHV9

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