Structure of PDB 4f9d Chain A Binding Site BS01

Receptor Information
>4f9d Chain A (length=592) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PWPHNGFVAISWHNVEDEADQRFMSVRTSALREQFAWLRENGYQPVSIAQ
IREAHRGGKPLPEKAVVLTFDDGYQSFYTRVFPILQAFQWPAVWAPVGSW
VDTPADKQVKFGDELVDREYFATWQQVREVARSRLVELASHTWNSHYGIQ
ANATGSLLPVYVNRAYFTDHARYETAAEYRERIRLDAVKMTEYLRTKVEV
NPHVFVWPYGEANGIAIEELKKLGYDMFFTLESGLANASQLDSIPRVLIA
NNPSLKEFAQQIITVQEKSPQRIMHIDLDYVYDENLQQMDRNIDVLIQRV
KDMQISTVYLQAFADPDGDGLVKEVWFPNRLLPMKADIFSRVAWQLRTRS
GVNIYAWMPVLSWDLDPTLTRVKYLPTGEKKAQIHPEQYHRLSPFDDRVR
AQVGMLYEDLAGHAAFDGILFHDDALLSDYEDASAPAITAYQQAGFSGSL
SEIRQNPEQFKQWARFKSRALTDFTLELSARVKAIRGPHIKTARNIFALP
VIQPESEAWFAQNYADFLKSYDWTAIMAMPYLEGVAEKSADQWLIQLTNQ
IKNIPQAKDKSILELQAISSQQLAHWMSLLQLNGVKNYGYYP
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain4f9d Chain A Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4f9d The Structure and Metal Dependent Activity of Escherichia coli PgaB Provides Insight into the Partial De-N-acetylation of Poly-b-1,6-N-acetyl-D-glucosamine
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D358 D360 D362 L364
Binding residue
(residue number reindexed from 1)		D315 D317 D319 L321
Annotation score4
Enzymatic activity
Enzyme Commision number 3.5.1.-
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0005515 protein binding
GO:0016787 hydrolase activity
GO:0016810 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0043708 cell adhesion involved in biofilm formation
GO:0044010 single-species biofilm formation
GO:0098732 macromolecule deacylation
Cellular Component
GO:0009279 cell outer membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4f9d, PDBe:4f9d, PDBj:4f9d
PDBsum4f9d
PubMed22810235
UniProtP75906|PGAB_ECOLI Poly-beta-1,6-N-acetyl-D-glucosamine N-deacetylase (Gene Name=pgaB)

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