Structure of PDB 7ztm Chain B Binding Site BS01

Receptor Information
>7ztm Chain B (length=151) Species: 64320 (Zika virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETTDGVYRVMTRGSTQVGVGVMQEGVFHTMWHVTKGAALRSGEGRLDPYW
GDVKQDLVSYCGPWKLDAAWDGLSEVQLLAVPPGERAKNIQTLPGIFKTK
DGDIGAVALDYPAGTSGSPILDKCGRVIGLYGNGVVIKNGSYVSAITQGK
R
Ligand information
Ligand IDJVU
InChIInChI=1S/C44H61N9O5/c45-21-8-6-17-35-40(55)48-22-9-7-18-36(53-44(46)47)42(57)52-37(25-29-11-2-1-3-12-29)41(56)49-28-32-14-10-13-30(23-32)27-39(54)50-38(43(58)51-35)26-31-19-20-33-15-4-5-16-34(33)24-31/h4-5,10,13-16,19-20,23-24,29,35-38H,1-3,6-9,11-12,17-18,21-22,25-28,45H2,(H,48,55)(H,49,56)(H,50,54)(H,51,58)(H,52,57)(H4,46,47,53)/t35-,36+,37+,38-/m0/s1
InChIKeyPWOFAKYENGEQKJ-LQDUMDOSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2cc(ccc2c1)CC3C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)NCc4cccc(c4)CC(=O)N3)CC5CCCCC5)NC(=N)N)CCCCN
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2cccc(c2)CNC(=O)[C@H](NC1=O)CC3CCCCC3)Cc4ccc5ccccc5c4)CCCCN
CACTVS 3.385NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)Cc4cccc(CNC(=O)[C@@H](CC5CCCCC5)NC(=O)[C@@H](CCCCNC1=O)NC(N)=N)c4
CACTVS 3.385NCCCC[CH]1NC(=O)[CH](Cc2ccc3ccccc3c2)NC(=O)Cc4cccc(CNC(=O)[CH](CC5CCCCC5)NC(=O)[CH](CCCCNC1=O)NC(N)=N)c4
FormulaC44 H61 N9 O5
Name1-[(5R,8R,15S,18S)-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
ChEMBL
DrugBank
ZINC
PDB chain7ztm Chain B Residue 201 [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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PDB7ztm Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2128
Resolution1.45 Å
Binding residue
(original residue number in PDB)		H51 D129 Y130 P131 A132 S135 G151 N152 G153 V154 V155 Y161
Binding residue
(residue number reindexed from 1)		H32 D110 Y111 P112 A113 S116 G132 N133 G134 V135 V136 Y142
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.56: mRNA (guanine-N(7))-methyltransferase.
2.1.1.57: methyltransferase cap1.
2.7.7.48: RNA-directed RNA polymerase.
3.4.21.91: flavivirin.
3.6.1.15: nucleoside-triphosphate phosphatase.
3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0003724 RNA helicase activity
GO:0005524 ATP binding

View graph for
Molecular Function
External links
PDB RCSB:7ztm, PDBe:7ztm, PDBj:7ztm
PDBsum7ztm
PubMed38809037
UniProtQ32ZE1|POLG_ZIKV Genome polyprotein

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