Structure of PDB 6w54 Chain A Binding Site BS01

Receptor Information
>6w54 Chain A (length=221) Species: 409370 (Blastobotrys adeninivorans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYSHLNGTNEEVLDRMKVAELCKGWSVYRDASEWANFKEMFTPDANIWTT
WSGAQTIDSFIQISKDGKDKGAFIMHRECGTLVDLNPKTQRAIGKMKTTI
TQRFEYEGVPFDIDCDNYFIFFCLKDSNGDWKARWYKVFYVKDKFVPVGV
PTAENMEKLAKLFSKENLEQYPWGYQYLAVAQANLGYPIDKKLPTWKNEL
YHTMYDAMKEWMEGKEIDLHW
Ligand information
Ligand ID4NC
InChIInChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H
InChIKeyXJNPNXSISMKQEX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1ccc(cc1O)[N+]([O-])=O
ACDLabs 10.04[O-][N+](=O)c1cc(O)c(O)cc1
OpenEye OEToolkits 1.5.0c1cc(c(cc1[N+](=O)[O-])O)O
FormulaC6 H5 N O4
Name4-NITROCATECHOL
ChEMBLCHEMBL42423
DrugBankDB03407
ZINCZINC000034800312
PDB chain6w54 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6w54 Crystal structures of non-oxidative decarboxylases reveal a new mechanism of action with a catalytic dyad and structural twists.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		W35 R39 T59 T60 W61 I84 H86 I110 Y146 Y150
Binding residue
(residue number reindexed from 1)		W25 R29 T49 T50 W51 I74 H76 I100 Y136 Y140
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links