Structure of PDB 3zvd Chain A Binding Site BS01

Receptor Information
>3zvd Chain A (length=188) Species: 42789 (enterovirus D68) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPGFDFAQAIMKKNTVVARTEKGEFTMLGVHDRVAVIPTHASVGETIYIN
DVETKVLDACALRDLTDTNLEITIVKLDRNQKFRDIRHFLPRYEDDYNDA
VLSVHTSKFPNMYIPVGQVTNYGFLNLGGTPTHRILMYNFPTRAGQCGGV
VTTTGKVIGIHVGGNGAQGFAAMLLHSYFTDTQKHHHH
Ligand information
Ligand IDG83
InChIInChI=1S/C36H48N4O9/c1-5-47-30(41)17-16-27(21-26-18-19-37-32(26)43)38-33(44)28(20-24-12-8-6-9-13-24)39-34(45)29(22-31(42)49-36(2,3)4)40-35(46)48-23-25-14-10-7-11-15-25/h6-15,26-29H,5,16-23H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)/t26-,27+,28-,29-/m0/s1
InChIKeyDAQSBCFYXOITIO-CRNKYVSFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.9.2		CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3
OpenEye OEToolkits 1.9.2CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3
ACDLabs 12.01O=C(OC(C)(C)C)CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC)Cc3ccccc3
CACTVS 3.385CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](CC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3
FormulaC36 H48 N4 O9
NameETHYL (5S,8S,11R)-8-BENZYL-5-(2-TERT-BUTOXY-2-OXOETHYL)-3,6,9-TRIOXO-11-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}-1-PHENYL-2-OXA-4,7,10-TRIAZATETRADECAN-14-OATE
ChEMBL
DrugBank
ZINCZINC000098208924
PDB chain3zvd Chain A Residue 1190 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zvd 3C Protease of Enterovirus 68: Structure-Based Design of Michael Acceptor Inhibitors and Their Broad-Spectrum Antiviral Effects Against Picornaviruses.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		H40 N126 T142 R143 A144 C147 H161 V162 G163 G164 H186 H188
Binding residue
(residue number reindexed from 1)		H40 N126 T142 R143 A144 C147 H161 V162 G163 G164 H186 H188
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H40 E71 G145 C147
Catalytic site (residue number reindexed from 1) H40 E71 G145 C147
Enzyme Commision number 2.7.7.48: RNA-directed RNA polymerase.
3.4.22.28: picornain 3C.
3.4.22.29: picornain 2A.
3.6.1.15: nucleoside-triphosphate phosphatase.
Gene Ontology
Molecular Function
GO:0004197 cysteine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:3zvd, PDBe:3zvd, PDBj:3zvd
PDBsum3zvd
PubMed23388726
UniProtA1E4A3

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