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

Structure of PDB 5f1v Chain C Binding Site BS01

Receptor Information >5f1v Chain C (length=296) Species: 197 (Campylobacter jejuni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] KNIIIGAMTALITPFKNGKVDEQSYARLIKRQIENGIDAVVPVGTTGESA TLTHEEHRTCIEIAVETCKGTKVKVLAGAGSNATHEAVGLAKFAKEHGAD GILSVAPYYNKPTQQGLYEHYKAIAQSVDIPVLLYNVPGRTGCEISTDTI IKLFRDCENIYGVKEASGNIDKCVDLLAHEPRMMLISGEDAINYPILSNG GKGVISVTSNLLPDMISALTHFALDENYKEAKKINDELYNINKILFCESN PIPIKTAMYLAGLIESLEFRLPLCSPSKENFAKIEEVMKKYKIKGF

Ligand information Ligand ID 3VN InChI InChI=1S/C14H30N4O4/c15-9-3-1-5-13(17,11(19)20)7-8-14(18,12(21)22)6-2-4-10-16/h1-10,15-18H2,(H,19,20)(H,21,22)/t13-,14-/m1/s1 InChIKey XYUHPPVEDOOPDE-ZIAGYGMSSA-N SMILES Software SMILES ACDLabs 12.01 O=C(O)C(N)(CCC(N)(C(=O)O)CCCCN)CCCCN CACTVS 3.385 NCCCC[C@@](N)(CC[C@](N)(CCCCN)C(O)=O)C(O)=O OpenEye OEToolkits 1.7.6 C(CCN)CC(CCC(CCCCN)(C(=O)O)N)(C(=O)O)N CACTVS 3.385 NCCCC[C](N)(CC[C](N)(CCCCN)C(O)=O)C(O)=O OpenEye OEToolkits 1.7.6 C(CCN)C[C@@](CC[C@](CCCCN)(C(=O)O)N)(C(=O)O)N Formula C14 H30 N4 O4 Name (2R,5R)-2,5-diamino-2,5-bis(4-aminobutyl)hexanedioic acid; bis-Lysine ChEMBL CHEMBL4516644 DrugBank ZINC ZINC000263621249 PDB chain 5f1v Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure 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] PDB 5f1v Biomimetic Design Results in a Potent Allosteric Inhibitor of Dihydrodipicolinate Synthase from Campylobacter jejuni. Resolution 2.2 Å Binding residue (original residue number in PDB) S51 A52 L54 H59 N84 E88 Y110 Binding residue (residue number reindexed from 1) S49 A50 L52 H57 N82 E86 Y108 Annotation score 1

Enzymatic activity Catalytic site (original residue number in PDB) T47 Y111 Y137 R142 K166 I207 Catalytic site (residue number reindexed from 1) T45 Y109 Y135 R140 K164 I205 Enzyme Commision number 4.3.3.7: 4-hydroxy-tetrahydrodipicolinate synthase.

Gene Ontology Molecular Function GO:0008840 4-hydroxy-tetrahydrodipicolinate synthase activity GO:0016829 lyase activity

	Biological Process
GO:0009085	lysine biosynthetic process
GO:0009089	lysine biosynthetic process via diaminopimelate
GO:0019877	diaminopimelate biosynthetic process
GO:0044281	small molecule metabolic process

	Cellular Component
GO:0005737	cytoplasm
GO:0005829	cytosol

View graph for Molecular Function

View graph for Biological Process

View graph for Cellular Component