Structure of PDB 5jj8 Chain A Binding Site BS01

Receptor Information
>5jj8 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]
DLQQLFENNVRWAEAIKQEDPDFFAKLARQQTPEYLWIGCSDARVPANEI
VGMLPGDLFVHRNVANVVLHTDLNCLSVIQFAVDVLKVKHILVTGHYGCG
GVRASLHNDQLGLIDGWLRSIRDLAYEYREHLEQLPTEEERVDRLCELNV
IQQVANVSHTSIVQNAWHRGQSLSVHGCIYGIKDGLWKNLNVTVSGLDQL
PPQYRLSPL
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain5jj8 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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PDB5jj8 Cryoannealing-induced space-group transition of crystals of the carbonic anhydrase psCA3.
Resolution2.585 Å
Binding residue
(original residue number in PDB)		C42 H98 C101
Binding residue
(residue number reindexed from 1)		C40 H96 C99
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:5jj8, PDBe:5jj8, PDBj:5jj8
PDBsum5jj8
PubMed27380376
UniProtQ9HVB9

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