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Structure of PDB 6d2o Chain A Binding Site BS02

Receptor Information
>6d2o 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 ID4MZ
InChIInChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)
InChIKeyXLSZMDLNRCVEIJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c(cnc1)C
CACTVS 3.341
OpenEye OEToolkits 1.5.0		Cc1c[nH]cn1
FormulaC4 H6 N2
Name4-METHYLIMIDAZOLE
ChEMBLCHEMBL1230309
DrugBankDB03385
ZINCZINC000008283845
PDB chain6d2o Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6d2o Structural Mapping of Anion Inhibitors to beta-Carbonic Anhydrase psCA3 from Pseudomonas aeruginosa.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		C42 D44 H98 C101 G102 G103
Binding residue
(residue number reindexed from 1)		C40 D42 H96 C99 G100 G101
Annotation score1
Binding affinityMOAD: Ki=5uM
PDBbind-CN: -logKd/Ki=5.30,Ki=5uM
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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External links

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