Structure of PDB 4j7g Chain A Binding Site BS01

Receptor Information
>4j7g Chain A (length=448) Species: 31958 (Amycolatopsis orientalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVRPRDHHDYADRIALSAATTDGVQMRTEDVRAWIAERRDANVFHVERIP
FADLDQWWFEGVTGNLVHRSGRFFTIEGLHVIEHDGPHGDGPYREWQQPV
IRQPEVGILGILAKEFDGVLHFLMQAKMEPGNPNLVQLSPTVQATRSNYT
NVKLIEYFAPPDPERVIVDVLQAEQGSWFFRKSNRNMIVETVDDVPLWDD
FCWLTLGQIAELMHEDETINMNSRSVLSCLPYQDITPRALFSDVQLLSWF
TNERSRHDVRVRRIPLADVCGWKQGAEEIEHEDGRYFKVLAVAVKGSISW
TQPLVESVDLGVVAFLVRKIDGVPHVLVQARVDGGFLDTVELAPTVQCTP
LNYAHLPAEEAPPFLDLVQNAPRSRIRYEAIHSEEGGRFLGVRARYLVID
ADEAIDPPPGYAWVTPAQLTALTRHGHYVNVEARTLLACINAAAAQPR
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 A 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 Q108 S193 W194 W288 Y302 R351 Q367 C368 T369 N372 Y373
Binding residue
(residue number reindexed from 1)		R94 W96 Q98 S177 W178 W272 Y286 R331 Q347 C348 T349 N352 Y353
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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