Structure of PDB 5fx5 Chain A Binding Site BS01

Receptor Information
>5fx5 Chain A (length=180) Species: 12130 (rhinovirus A2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPEEEFGMSLIKHNSCVITTENGKFTGLGVYDRFVVVPTHADPGKEIQVD
GITTKVIDSYDLYNKNGIKLEITVLKLDRNEKFRDIRRYIPNNEDDYPNC
NLALLANQPEPTIINVGDVVSYGNILLSGNQTARMLKYSYPTKSGYCGGV
LYKIGQVLGIHVGGNGRDGFSAMLLRSYFT
Ligand information
Ligand IDHOV
InChIInChI=1S/C32H43N5O7/c1-5-43-26(38)12-11-23(18-22-13-15-33-29(22)39)34-31(41)28-24(21-9-7-6-8-10-21)14-16-37(28)32(42)27(19(2)3)35-30(40)25-17-20(4)44-36-25/h6-10,17,19,22-24,27-28H,5,11-16,18H2,1-4H3,(H,33,39)(H,34,41)(H,35,40)/t22-,23+,24+,27-,28-/m0/s1
InChIKeyCVLPPZUDRJEOCI-RTOJZCGHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](C(C)C)NC(=O)c3cc(on3)C)c4ccccc4
CACTVS 3.385CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH](CCN2C(=O)[CH](NC(=O)c3cc(C)on3)C(C)C)c4ccccc4
CACTVS 3.385CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)c3cc(C)on3)C(C)C)c4ccccc4
ACDLabs 12.01CCOC(=O)CCC(NC(=O)C1N(CCC1c2ccccc2)C(=O)C(NC(=O)c3noc(c3)C)C(C)C)CC4CCNC4=O
OpenEye OEToolkits 1.7.6CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C2C(CCN2C(=O)C(C(C)C)NC(=O)c3cc(on3)C)c4ccccc4
FormulaC32 H43 N5 O7
Nameethyl (4R)-4-[[(2S,3R)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]butanoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate
ChEMBL
DrugBank
ZINCZINC000584905770
PDB chain5fx5 Chain A Residue 1185 [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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PDB5fx5 Design and Structure-Activity Relationships of Novel Inhibitors of Human Rhinovirus 3C Protease.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F25 H40 E71 L127 S128 T142 K143 G145 C147 H161 V162 G163 G164 N165 F170
Binding residue
(residue number reindexed from 1)		F25 H40 E71 L127 S128 T142 K143 G145 C147 H161 V162 G163 G164 N165 F170
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5fx5, PDBe:5fx5, PDBj:5fx5
PDBsum5fx5
PubMed27265257
UniProtP04936|POLG_HRV2 Genome polyprotein

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