Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

BioLiP

Structure of PDB 8yyr Chain A Binding Site BS01

Receptor Information
>8yyr Chain A (length=496) Species: 159449 (Embleya scabrispora) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RAARARESVDNLYWFMLAAANSAPDTPAFVTRGVRTLSYRELRTRVDDFA
AALAELGLDVDDRVVLEANVTPDAVAMLLACSLLGLPFIPVSPETPSGRL
RSILDTAEPALFAQAEDGGRADVPATVGTARFGAGGLRVERAPRARVRHR
REIVGTDTAYIIFTPKGVVMSHRSVVSLYRAILEQGLITPEDRIATTSPL
QFDFALFDIGLALGTGAALVPVPREELNWPRRFLAFLGDTGATQVHGVPS
IWRPVLRHEPELLAGLDRVRGILFGGEDFPLPELRHLQGLLPHARIVNGY
GATESMACSFTEVPRPIPSDLERLSIGFPLPGFDVSLLDEHGRPVEEIGV
AGQIHLRAPSMFSGYWDDPEATARVLVSDPLDPRSGRTVLRSGDLAYRGE
DGELYFAGRVDAQIRGNRVEPGEVERRLLEFPGISAAVALLVPVLHAFVV
VFDKAKARAFCADTLPGYMIPANIVAVDDIPLTVNGKVDRADLATR
Ligand information
Ligand IDA1L0H
InChIInChI=1S/C19H22BrN7O7S/c20-10-4-2-1-3-9(10)11(21)5-13(28)26-35(31,32)33-6-12-15(29)16(30)19(34-12)27-8-25-14-17(22)23-7-24-18(14)27/h1-4,7-8,11-12,15-16,19,29-30H,5-6,21H2,(H,26,28)(H2,22,23,24)/t11-,12+,15+,16+,19+/m0/s1
InChIKeyGOEQSWCMWTVHGV-NSDPQSHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(CC(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N)Br
CACTVS 3.385N[CH](CC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)c4ccccc4Br
OpenEye OEToolkits 2.0.7c1ccc(c(c1)[C@H](CC(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N)Br
CACTVS 3.385N[C@@H](CC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)c4ccccc4Br
FormulaC19 H22 Br N7 O7 S
Name[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-(2-bromophenyl)propanoyl]sulfamate
ChEMBL
DrugBank
ZINC
PDB chain8yyr Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8yyr Engineering the Substrate Specificity of (S)-beta-Phenylalanine Adenylation Enzyme HitB.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F220 D221 F225 G294 E295 D296 G317 Y318 G319 A320 T321 M324 D412 F424 R427 K519
Binding residue
(residue number reindexed from 1)		F202 D203 F207 G276 E277 D278 G299 Y300 G301 A302 T303 M306 D394 F406 R409 K487
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417