Structure of PDB 4j7g Chain B Binding Site BS01

Receptor Information
>4j7g Chain B (length=446) Species: 31958 (Amycolatopsis orientalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVRPRDHHDYADRIALSAATTDGVQMRTEDVRAWIAERRDANVFHVERIP
FADLDQWWFEGVTGNLVHRSGRFFTIEGLHVIEHDGPHGDGPYREWQQPV
IRQPEVGILGILAKEFDGVLHFLMQAKMEPGNPNLVQLSPTVQATRSNYN
VKLIEYFAPPDPERVIVDVLQAEQGSWFFRKSNRNMIVETVDDVPLWDDF
CWLTLGQIAELMHEDETINMNSRSVLSCLPYQDITPRALFSDVQLLSWFT
NERSRHDVRVRRIPLADVCGWKQGAEEIEHEDGRYFKVLAVAVKGISWTQ
PLVESVDLGVVAFLVRKIDGVPHVLVQARVDGGFLDTVELAPTVQCTPLN
YAHLPAEEAPPFLDLVQNAPRSRIRYEAIHSEEGGRFLGVRARYLVIDAD
EAIDPPPGYAWVTPAQLTALTRHGHYVNVEARTLLACINAAAAQPR
Ligand information
Ligand IDTRH
InChIInChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11-,12+,13+,15+/m0/s1
InChIKeyZOSQFDVXNQFKBY-CGAXJHMRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)O)O
CACTVS 3.341C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341C[C@@H]1O[C@H](O[P@@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@H](O)[C@H]1O
ACDLabs 10.04O=P(OC1OC(C(O)C(O)C1O)C)(O)OP(=O)(O)OCC3OC(N2C=C(C(=O)NC2=O)C)CC3O
OpenEye OEToolkits 1.5.0C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O
FormulaC16 H26 N2 O15 P2
Name2'-DEOXY-THYMIDINE-BETA-L-RHAMNOSE
ChEMBL
DrugBankDB03723
ZINCZINC000008218444
PDB chain4j7g Chain B Residue 501 [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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PDB4j7g Structure of EvaA: A Paradigm for Sugar 2,3-Dehydratases.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		R104 W106 S193 W194 W288 Y302 R351 C368 T369 N372 Y373
Binding residue
(residue number reindexed from 1)		R94 W96 S176 W177 W271 Y285 R329 C346 T347 N350 Y351
Annotation score3
Enzymatic activity
Enzyme Commision number 4.2.1.159: dTDP-4-dehydro-6-deoxy-alpha-D-glucopyranose 2,3-dehydratase.
Gene Ontology
Biological Process
GO:0017000 antibiotic biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4j7g, PDBe:4j7g, PDBj:4j7g
PDBsum4j7g
PubMed23473392
UniProtO52793|EVAA_AMYOR dTDP-4-dehydro-6-deoxy-alpha-D-glucopyranose 2,3-dehydratase (Gene Name=evaA)

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