Structure of PDB 2cml Chain D Binding Site BS02

Receptor Information
>2cml Chain D (length=389) Species: 11320 (Influenza A virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTFLNLTKPLCEVNSWHILSKDNAIRIGEDAHILVTREPYLSCDPQGCRM
FALSQGTTLRGRHANGTIHDRSPFRALISWEMGQAPSPYNTRVECIGWSS
TSCHDGMSRMSICMSGPNNNASAVVWYGGRPITEIPSWAGNILRTQESEC
VCHKGVCPVVMTDGPANNRAATKIIYFKEGKIQKIEELAGNAQHIEECSC
YGAGGVIKCICRDNWKGANRPVITIDPEMMTHTSKYLCSKVLTDTSRPND
PTNGNCDAPITGGSPDPGVKGFAFLDGENSWLGRTISKDSRSGYEMLKVP
NAETDIQSGPISNQVIVNNQNWSGYSGAFIDYWANKECFNPCFYVELIRG
RPKESSVLWTSNSIVALCGSKKRLGSWSWHDGAEIIYFE
Ligand information
Ligand IDZMR
InChIInChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
InChIKeyARAIBEBZBOPLMB-UFGQHTETSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)N[CH]1[CH](NC(N)=N)C=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O
ACDLabs 12.01C(=O)(O)C1=CC(C(NC(=O)C)C(O1)C(O)C(O)CO)N\C(=N)N
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](NC(N)=N)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
OpenEye OEToolkits 2.0.7CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)NC(=N)N
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/N[C@H]1C=C(O[C@H]([C@@H]1NC(=O)C)[C@@H]([C@@H](CO)O)O)C(=O)O
FormulaC12 H20 N4 O7
NameZANAMIVIR;
4-GUANIDINO-2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID;
4-guanidino-Neu5Ac2en;
MODIFIED SIALIC ACID
ChEMBLCHEMBL222813
DrugBankDB00558
ZINCZINC000003918138
PDB chain2cml Chain D Residue 4477 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2cml The Crystal Structure of Type a Influenza Virus Neuraminidase of the N6 Subtype Reveals the Existence of Two Separate Neu5Ac Binding Sites
Resolution2.15 Å
Binding residue
(original residue number in PDB)		R3124 E3125 D3157 R3158 W3185 E3234 A3253 E3283 R3299 R3378 Y3412
Binding residue
(residue number reindexed from 1)		R37 E38 D70 R71 W98 E147 A166 E196 R212 R291 Y325
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D3157 E3284 R3299 R3378 Y3412
Catalytic site (residue number reindexed from 1) D70 E197 R212 R291 Y325
Enzyme Commision number 3.2.1.18: exo-alpha-sialidase.
Gene Ontology
Molecular Function
GO:0004308 exo-alpha-sialidase activity
Biological Process
GO:0005975 carbohydrate metabolic process
Cellular Component
GO:0016020 membrane
GO:0033644 host cell membrane
GO:0055036 virion membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2cml, PDBe:2cml, PDBj:2cml
PDBsum2cml
PubMed
UniProtQ6XV27|NRAM_I56A2 Neuraminidase (Gene Name=NA)

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