Structure of PDB 4waj Chain A Binding Site BS01

Receptor Information

>4waj Chain A (length=185) Species: 71421 (Haemophilus influenzae Rd KW20) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QTPHYLWIGCSDSRVSPEKLTNLEPGELFVHRNVANQVIHTDFNCLSVVQ
YAVDVLKIEHIIICGHTNCGGIHAAMADKDLGLINNWLLHIRDIWFKHGH
LLGKLSPEKRADMLTKINVAEQVYNLGRTSIVKSAWERGQKLSLHGWVYD
VNDGFLVDQGVMATSRETLEISYRNAIARLSILDE

Ligand information

Ligand ID

InChI

InChI=1S/Zn/q+2

InChIKey

PTFCDOFLOPIGGS-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	[Zn++]
ACDLabs 10.04 OpenEye OEToolkits 1.5.0	[Zn+2]

Formula

Name

ZINC ION

PDB chain

4waj 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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Structure summary

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PDB	4waj Allosteric Reversion of Haemophilus influenzae beta-Carbonic Anhydrase via a Proline Shift.
Resolution	2.7 Å
Binding residue (original residue number in PDB)	C42 H98 C101
Binding residue (residue number reindexed from 1)	C10 H66 C69
Annotation score	1

Enzymatic activity

Catalytic site (original residue number in PDB)	C42 D44 R46 H98 C101
Catalytic site (residue number reindexed from 1)	C10 D12 R14 H66 C69
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

	Cellular Component
GO:0005575	cellular_component

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External links

PDB	RCSB:4waj, PDBe:4waj, PDBj:4waj
PDBsum	4waj
PubMed	25506786
UniProt	P45148\|CAN_HAEIN Carbonic anhydrase 2 (Gene Name=can)

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