Structure of PDB 6d2j Chain A Binding Site BS02

Receptor Information
>6d2j Chain A (length=209) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALQQLFENNVRWAEAIKQEDPDFFAKLARQQTPEYLWIGCSDARVPANEI
VGMLPGDLFVHRNVANVVLHTDLNCLSVIQFAVDVLKVKHILVTGHYGCG
GVRASLHNDQLGLIDGWLRSIRDLAYEYREHLEQLPTEEERVDRLCELNV
IQQVANVSHTSIVQNAWHRGQSLSVHGCIYGIKDGLWKNLNVTVSGLDQL
PPQYRLSPL
Ligand information
Ligand IDSCN
InChIInChI=1S/CHNS/c2-1-3/h3H/p-1
InChIKeyZMZDMBWJUHKJPS-UHFFFAOYSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(#N)[S-]
ACDLabs 10.04
CACTVS 3.341		[S-]C#N
FormulaC N S
NameTHIOCYANATE ION
ChEMBL
DrugBank
ZINC
PDB chain6d2j Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6d2j Structural Mapping of Anion Inhibitors to beta-Carbonic Anhydrase psCA3 from Pseudomonas aeruginosa.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		C42 D44 H98 G102
Binding residue
(residue number reindexed from 1)		C40 D42 H96 G100
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C42 D44 R46 H98 C101
Catalytic site (residue number reindexed from 1) C40 D42 R44 H96 C99
Enzyme Commision number 4.2.1.1: carbonic anhydrase.
Gene Ontology
Molecular Function
GO:0004089 carbonate dehydratase activity
GO:0008270 zinc ion binding
GO:0016829 lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0015976 carbon utilization

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Molecular Function
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Biological Process
External links
PDB RCSB:6d2j, PDBe:6d2j, PDBj:6d2j
PDBsum6d2j
PubMed30088334
UniProtQ9HVB9

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