Structure of PDB 6p44 Chain A Binding Site BS01

Receptor Information
>6p44 Chain A (length=115) Species: 1122247 (Mycolicibacterium hassiacum DSM 44199) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STPQDNANTVHRYLEFVAKGQPDEIAALYADDATVENPVGSEVHIGRQAI
RGFYGNLENVQSRTEVKTLRALGHEVAFYWTLSGMTMDIISVMTFNDDGR
IKSMKAYWTPENITQ
Ligand information
Ligand IDDNX
InChIInChI=1S/C6H4N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H
InChIKeyAKLOLDQYWQAREW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1O)[N+](=O)[O-])[N+](=O)[O-]
CACTVS 3.370Oc1ccc(c(c1)[N+]([O-])=O)[N+]([O-])=O
ACDLabs 12.01O=[N+]([O-])c1c(ccc(O)c1)[N+]([O-])=O
FormulaC6 H4 N2 O5
Name3,4-dinitrophenol
ChEMBLCHEMBL3347427
DrugBank
ZINCZINC000004521448
PDB chain6p44 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6p44 Parallel molecular mechanisms for enzyme temperature adaptation.
Resolution1.251 Å
Binding residue
(original residue number in PDB)		Y14 N38 W81 M94
Binding residue
(residue number reindexed from 1)		Y13 N37 W80 M87
Annotation score1
Enzymatic activity
Enzyme Commision number 5.3.3.1: steroid Delta-isomerase.
Gene Ontology
Molecular Function
GO:0004769 steroid delta-isomerase activity
GO:0042802 identical protein binding

View graph for
Molecular Function
External links
PDB RCSB:6p44, PDBe:6p44, PDBj:6p44
PDBsum6p44
PubMed33674467
UniProtK5BJ73

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