Structure of PDB 3nyd Chain B Binding Site BS01

Receptor Information
>3nyd Chain B (length=300) Species: 5087 (Thermoascus aurantiacus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQSVDQLIKARGKVYFGVATDQNRLTTGKNAAIIQADFGMVWPENSMKWD
ATEPSQGNFNFAGADYLVNWAQQNGKLIGGGMLVWHSQLPSWVSSITDKN
TLTNVMKNHITTLMTRYKGKIRAWDVVGEAFNEDGSLRQTVFLNVIGEDY
IPIAFQTARAADPNAKLYIMDYNLDSASYPKTQAIVNRVKQWRAAGVPID
GIGSQTHLSAGQGAGVLQALPLLASAGTPEVSILMLDVAGASPTDYVNVV
NACLNVQSCVGISVFGVADPDSWRASTTPLLFDGNFNPKPAYNAIVQDLQ
Ligand information
Ligand ID3NY
InChIInChI=1S/C6H4N4O2/c11-10(12)4-1-2-5-6(3-4)8-9-7-5/h1-3H,(H,7,8,9)
InChIKeyAOCDQWRMYHJTMY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370[O-][N+](=O)c1ccc2[nH]nnc2c1
ACDLabs 12.01[O-][N+](=O)c1cc2nnnc2cc1
OpenEye OEToolkits 1.7.0c1cc2c(cc1[N+](=O)[O-])nn[nH]2
FormulaC6 H4 N4 O2
Name5-nitro-1H-benzotriazole
ChEMBLCHEMBL1414349
DrugBank
ZINCZINC000005425432
PDB chain3nyd Chain B Residue 317 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3nyd Iterative approach to computational enzyme design.
Resolution1.23 Å
Binding residue
(original residue number in PDB)		W44 G83 M84 D127 L236 M237
Binding residue
(residue number reindexed from 1)		W42 G81 M82 D125 L234 M235
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E131 M172 H209 M237 D239
Catalytic site (residue number reindexed from 1) E129 M170 H207 M235 D237
Enzyme Commision number 3.2.1.8: endo-1,4-beta-xylanase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0031176 endo-1,4-beta-xylanase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0045493 xylan catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3nyd, PDBe:3nyd, PDBj:3nyd
PDBsum3nyd
PubMed22357762
UniProtP23360|XYNA_THEAU Endo-1,4-beta-xylanase (Gene Name=XYNA)

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