Structure of PDB 4a92 Chain A Binding Site BS02

Receptor Information

>4a92 Chain A (length=639)

GSVVIVGRIILSGSGSITAYSQQTRGLLGCIITSLTGRDKNQVEGEVQVV
STATQSFLATCVNGVCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWQ
APPGARSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPVSYLK
GSSGGPLLCPSGHAVGIFRAAVCTRGVAKAVDFVPVESMETTMRSPVFTD
NSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAATL
GFGAYMSKAHGIDPNIRTGVRTITTGAPVTYSTYGKFLADGGCSGGAYDI
IICDECHSTDSTTILGIGTVLDQAETAGARLVVLATATPPGSVTVPHPNI
EEVALSNTGEIPFYGKAIPIEAIRGGRHLIFCHSKKKCDELAAKLSGLGI
NAVAYYRGLDVSVIPTIGDVVVVATDALMTGYTGDFDSVIDCNTCVTQTV
DFSLDPTFTIETTTVPQDAVSRSQRRGRTGRGRRGIYRFVTPGERPSGMF
DSSVLCECYDAGCAWYELTPAETSVRLRAYLNTPGLPVCQDHLEFWESVF
TGLTHIDAHFLSQTKQAGDNFPYLVAYQATVCARAQAPPPSWDQMWKCLI
RLKPTLHGPTPLLYRLGAVQNEVTLTHPITKYIMACMSA

Ligand information

• Ligand ID: F9K
• InChI: InChI=1S/C42H51F2N7O9S/c1-3-26-21-42(26)40(56)48-61(58,59)35-19-27(43)15-16-32(35)45-17-8-6-4-5-7-14-33(46-36(52)29-12-10-18-49(2)38(29)54)39(55)51-23-28(20-34(51)37(53)47-42)60-41(57)50-22-25-11-9-13-31(44)30(25)24-50/h3,9,11,13,15-16,19,26,28-29,33-34,45H,1,4-8,10,12,14,17-18,20-24H2,2H3,(H,46,52)(H,47,53)(H,48,56)/t26-,28-,29+,33+,34+,42-/m1/s1
• InChIKey: JSGPAIBYTVNGSI-ZBBLQTOUSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: CN1CCC[C@H](C1=O)C(=O)N[C@H]2CCCCCCCNc3ccc(cc3S(=O)(=O)NC(=O)[C@]4(C[C@H]4C=C)NC(=O)[C@@H]5C[C@H](CN5C2=O)OC(=O)N6Cc7cccc(c7C6)F)F
  CACTVS 3.385: CN1CCC[C@@H](C(=O)N[C@H]2CCCCCCCNc3ccc(F)cc3[S](=O)(=O)NC(=O)[C@]4(C[C@H]4C=C)NC(=O)[C@@H]5C[C@H](CN5C2=O)OC(=O)N6Cc7cccc(F)c7C6)C1=O
  ACDLabs 12.01: O=C1N(C)CCCC1C(=O)NC5C(=O)N4CC(OC(=O)N3Cc2cccc(F)c2C3)CC4C(=O)NC7(C(=O)NS(=O)(=O)c6cc(F)ccc6NCCCCCCC5)CC7\C=C
  CACTVS 3.385: CN1CCC[CH](C(=O)N[CH]2CCCCCCCNc3ccc(F)cc3[S](=O)(=O)NC(=O)[C]4(C[CH]4C=C)NC(=O)[CH]5C[CH](CN5C2=O)OC(=O)N6Cc7cccc(F)c7C6)C1=O
  OpenEye OEToolkits 1.9.2: CN1CCCC(C1=O)C(=O)NC2CCCCCCCNc3ccc(cc3S(=O)(=O)NC(=O)C4(CC4C=C)NC(=O)C5CC(CN5C2=O)OC(=O)N6Cc7cccc(c7C6)F)F
• Formula: C42 H51 F2 N7 O9 S
• Name: (1'R,2R,2'S,6S,24AS)-17-FLUORO-6-(1-METHYL-2-OXOPIPERIDINE-3-CARBOXAMIDO)-19,19-DIOXIDO-5,21,24-TRIOXO-2'-VINYL-1,2,3,5,6,7,8,9,10,11,12,13,14,20,21,23,24,24A-OCTADECAHYDROSPIRO[BENZO[S]PYRROLO[2,1-G][1,2,5,8,18]THIATETRAAZACYCLOICOSINE-22,1'-CYCLOPRO-2-CARBOXYLATEPAN]-2-YL 4-FLUOROISOINDOLINE
• ZINC: ZINC000150343232
• PDB chain: 4a92 Chain A Residue 1721

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4a92 A Macrocyclic Hcv Ns3/4A Protease Inhibitor Interacts with Protease and Helicase Residues in the Complex with its Full- Length Target.
• Resolution: 2.73 Å
• Binding residue (original residue number in PDB): Q41 H57 G58 D81 R123 L135 K136 G137 S139 F154 R155 A156 A157 Q526 D527 H528
• Binding residue (residue number reindexed from 1): Q55 H71 G72 D95 R137 L149 K150 G151 S153 F168 R169 A170 A171 Q540 D541 H542
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): T10 C16 H57 D81 G137 S139
• Catalytic site (residue number reindexed from 1): T24 C30 H71 D95 G151 S153
• Enzyme Commision number: 2.7.7.48: RNA-directed RNA polymerase.
  3.4.21.98: hepacivirin.
  3.4.22.-
  3.6.1.15: nucleoside-triphosphate phosphatase.
  3.6.4.13: RNA helicase.

Gene Ontology

Molecular Function

• GO:0004386 helicase activity
• GO:0005524 ATP binding
• GO:0008236 serine-type peptidase activity

Biological Process

• GO:0006508 proteolysis
• GO:0019087 transformation of host cell by virus

External links

• PDB: RCSB:4a92, PDBe:4a92, PDBj:4a92
• PDBsum: 4a92
• PubMed: 22160684
• UniProt: P26663|POLG_HCVBK Genome polyprotein