Structure of PDB 3udi Chain B Binding Site BS01

Receptor Information
>3udi Chain B (length=601) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPLQVYTADNQLIAEYGGKLSIPVEYKQIPPNFIHAFLAAEDSSFFEQNL
SKEDILSLYVNKIFLGKNAYGIAAAAKIYYNKSINELSIAQMAMIAGLPK
APSKYNPVVNPERALERRNWILGRMLQLGYISQAEYQKAVAEPINLNMPN
RDLNNIHPYAGEMVRSELVKHFGEQAIDSGYKVYTTINAKRQAIAEKAVQ
DGLEAYDRRHGWRGAEAHDKPLSEFRAYANTYPAQVTKVNSSSFEALMQD
GSTVTVQWSGMSWARPYRNANSVGAAPSRASQIVKVKDIVRLRPNEAKTA
WSLVQVPKVQGQLIAINPNDGSIEAIVGGYNFYQSKFNRALQGWRQPGST
IKPFLYALALERGMTPYSMVNDSPITIGKWTPKNSDGRYLGMIPLRRALY
LSRNTVSVRLLQTVGIERTRQLFMDFGLQEDQIPRNYTIALGTPQVLPIQ
MATGYATFANGGYRVQPHFIQRIEDAYGKVIYEAKPEYACIPCINANSQY
RQAQRILKSSSAYDMANILRDVIEHGTKIGRSDLGGKTGTTNDAKDAWFA
GFNGKLVTVTWVGFDQPTTLGRREYGGIAALPIWINFMGQALQGTPAAWV
R
Ligand information
Ligand IDPNM
InChIInChI=1S/C16H20N2O4S/c1-16(2)13(15(21)22)18-14(23-16)11(9-19)17-12(20)8-10-6-4-3-5-7-10/h3-7,9,11,13-14,18H,8H2,1-2H3,(H,17,20)(H,21,22)/t11-,13+,14-/m1/s1
InChIKeyOGFZUTGOGYUTKZ-KWCYVHTRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(C(NC(S1)C(C=O)NC(=O)Cc2ccccc2)C(=O)O)C
OpenEye OEToolkits 1.5.0CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)Cc2ccccc2)C(=O)O)C
ACDLabs 10.04O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)Cc2ccccc2
CACTVS 3.341CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)Cc2ccccc2)C=O
CACTVS 3.341CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)Cc2ccccc2)C=O
FormulaC16 H20 N2 O4 S
NameOPEN FORM - PENICILLIN G
ChEMBL
DrugBank
ZINCZINC000006591277
PDB chain3udi Chain B Residue 999 [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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PDB3udi Distinctive attributes of beta-lactam target proteins in Acinetobacter baumannii relevant to development of new antibiotics
Resolution2.6 Å
Binding residue
(original residue number in PDB)		S434 S487 T670 G671 T672 T673 Y707
Binding residue
(residue number reindexed from 1)		S349 S402 T538 G539 T540 T541 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:3udi, PDBe:3udi, PDBj:3udi
PDBsum3udi
PubMed22050378
UniProtG1C794

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