Structure of PDB 3ue1 Chain A Binding Site BS01

Receptor Information
>3ue1 Chain A (length=604) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPLQVYTADNQLIAEYGGKLSIPVEYKQIPPNFIHAFLAAEDSSFFQNLS
KEDILSLYVNKIFLGKNAYGIAAAAKIYYNKSINELSIAQMAMIAGLPKA
PSKYNPVVNPERALERRNWILGRMLQLGYISQAEYQKAVAEPINLNMPNR
DLNNIHPYAGEMVRSELVKHFGEQAIDSGYKVYTTINAKRQAIAEKAVQD
GLEAYDRRHGWRGAEAHDKPLSEFRAYANTYPAQVTKVNSSSFEALMQDG
STVTVQWSGMSWARPYRNANSVGAAPSRASQIVKVKDIVRLRPNEAKTAW
SLVQVPKVQGQLIAINPNDGSIEAIVGGYNFYQSKFNRALQGWRQPGSTI
KPFLYALALERGMTPYSMVNDSPITIGKWTPKNSDGRYLGMIPLRRALYL
SRNTVSVRLLQTVGIERTRQLFMDFGLQEDQIPRNYTIALGTPQVLPIQM
ATGYATFANGGYRVQPHFIQRIEDAYGKVIYEAKPEYACIPCIQYRQAQR
ILKSSSAYDMANILRDVIEHGTGRAALKIGRSDLGGKTGTTNDAKDAWFA
GFNGKLVTVTWVGFDQPTTLGRREYGGIAALPIWINFMGQALQGTPAAWV
RLEK
Ligand information
Ligand IDUE1
InChIInChI=1S/C23H28N10O13S2/c1-23(2,19(40)41)46-30-16(13-9-47-20(24)28-13)18(39)27-10(7-34)4-26-21(42)31-48(44,45)33-22(43)32(6-11(36)8-35)17(29-33)12-3-14(37)15(38)5-25-12/h3,5,7,9-11,35-36,38H,4,6,8H2,1-2H3,(H2,24,28)(H,25,37)(H,27,39)(H,40,41)(H2,26,31,42)/p-1/b30-16-/t10-,11+/m0/s1
InChIKeyCVHWOSQJHWFYSJ-DXKYJFGHSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)(C(=O)[O-])ON=C(c1csc(n1)N)C(=O)NC(CNC(=O)NS(=O)(=O)N2C(=O)N(C(=N2)c3cc(c(cn3)O)O)CC(CO)O)C=O
CACTVS 3.370CC(C)(ON=C(C(=O)N[CH](CNC(=O)N[S](=O)(=O)N1N=C(N(C[CH](O)CO)C1=O)c2cc(O)c(O)cn2)C=O)c3csc(N)n3)C([O-])=O
OpenEye OEToolkits 1.7.2CC(C)(C(=O)[O-])O/N=C(/c1csc(n1)N)\C(=O)N[C@@H](CNC(=O)NS(=O)(=O)N2C(=O)N(C(=N2)c3cc(c(cn3)O)O)C[C@H](CO)O)C=O
CACTVS 3.370CC(C)(O\N=C(/C(=O)N[C@@H](CNC(=O)N[S](=O)(=O)N1N=C(N(C[C@@H](O)CO)C1=O)c2cc(O)c(O)cn2)C=O)c3csc(N)n3)C([O-])=O
ACDLabs 12.01O=C1N(C(=NN1S(=O)(=O)NC(=O)NCC(C=O)NC(=O)C(=N\OC(C([O-])=O)(C)C)/c2nc(sc2)N)c3ncc(O)c(O)c3)CC(O)CO
FormulaC23 H27 N10 O13 S2
Name(4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-1-[({4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro- 1H-1,2,4-triazol-1-yl}sulfonyl)amino]-4-formyl-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oate;
MC-1 (open form)
ChEMBL
DrugBank
ZINC
PDB chain3ue1 Chain A Residue 998 [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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PDB3ue1 Distinctive attributes of beta-lactam target proteins in Acinetobacter baumannii relevant to development of new antibiotics
Resolution2.73 Å
Binding residue
(original residue number in PDB)		Q431 S434 S487 N489 L526 G527 T670 G671 T672 T673 N674 Y707
Binding residue
(residue number reindexed from 1)		Q345 S348 S401 N403 L440 G441 T538 G539 T540 T541 N542 Y575
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.1.129: Transferred entry: 2.4.99.28.
3.4.16.4: serine-type D-Ala-D-Ala carboxypeptidase.
Gene Ontology
Molecular Function
GO:0008658 penicillin binding

View graph for
Molecular Function
External links
PDB RCSB:3ue1, PDBe:3ue1, PDBj:3ue1
PDBsum3ue1
PubMed22050378
UniProtG1C794

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