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Structure of PDB 4ivk Chain A Binding Site BS01

Receptor Information
>4ivk Chain A (length=404) Species: 77133 (uncultured bacterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEGPVTATKPKEAGFTSEGLARIDAYLKNEIQAKTMPGAVMMIKRNGETA
YFSSFGLRDPDTKEPMTAETIFRIYSMSKPITTVAAMMLVEEGKLQLDEP
VSKYIPSFANVKVGVETKGENGMALETGPVKRAITIQDLMRHTSGITYGF
VGDGLVKKAYIASNLFDGDFDNAEFAERIAKLPLVYQPGTTWDYGHSTDI
LGRVVEVVSGKSLYQFEKERLLDPLGMKDTGFYVTDPAKKSLVAEAMPND
RKIGGSEMFDPRVQKKWEPGGQGMVSTIGDYARFTQMVLNGGTLDGKRYL
SPKTIAYMGSNHIPQASGIVPGAYYLPGPGVGFGLGFAVRTEAGVTPVEG
SVGDLSWGGAGGTVFWIDPKENLTVVFMAPMVSPRARVWRTLRNIVYGAF
DRLE
Ligand information
Ligand IDCEP
InChIInChI=1S/C16H18N2O6S2/c1-24-13(21)5-9-8-26-15(18-14(9)16(22)23)11(7-19)17-12(20)6-10-3-2-4-25-10/h2-4,7,11,15,18H,5-6,8H2,1H3,(H,17,20)(H,22,23)/t11-,15-/m1/s1
InChIKeyUUWFGEKEQSCSMB-IAQYHMDHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COC(=O)CC1=C(N[C@H](SC1)[C@H](NC(=O)Cc2sccc2)C=O)C(O)=O
CACTVS 3.341COC(=O)CC1=C(N[CH](SC1)[CH](NC(=O)Cc2sccc2)C=O)C(O)=O
OpenEye OEToolkits 1.5.0COC(=O)CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)Cc2cccs2)C(=O)O
ACDLabs 10.04O=C(OC)CC1=C(NC(SC1)C(NC(=O)Cc2sccc2)C=O)C(=O)O
OpenEye OEToolkits 1.5.0COC(=O)CC1=C(NC(SC1)C(C=O)NC(=O)Cc2cccs2)C(=O)O
FormulaC16 H18 N2 O6 S2
NameCEPHALOTHIN GROUP
ChEMBL
DrugBankDB03450
ZINCZINC000100033206
PDB chain4ivk 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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PDB4ivk Structural basis for the beta-lactamase activity of EstU1, a family VIII carboxylesterase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y99 S100 F174 V175 Y218 I277 Q296 G383 A384 R409
Binding residue
(residue number reindexed from 1)		Y75 S76 F150 V151 Y194 I253 Q272 G359 A360 R385
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.85,Ki=140uM
Enzymatic activity
Catalytic site (original residue number in PDB) S100 K103 Y172 F174 L189 Y218 D223 M271 W381 A384
Catalytic site (residue number reindexed from 1) S76 K79 Y148 F150 L165 Y194 D199 M247 W357 A360
Enzyme Commision number 3.1.1.1: carboxylesterase.
External links

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