Structure of PDB 5a58 Chain A Binding Site BS03

Receptor Information
>5a58 Chain A (length=1106) Species: 170187 (Streptococcus pneumoniae TIGR4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEKETGPEVDDSKVTYDTIQSKVLKAVIDQAFPRVKEYSLNGHTLPGQVQ
QFNQVFINNHRITPEVTYKKINETTAEYLMKLRDDAHLINAEMTVRLQVV
DNQLHFDVTKIVNHNQVTPGQKIDDESKLLSSISFLGNALVSVSSDQTGA
KFDGATMSNNTHVSGDDHIDVTNPMKDLAKGYMYGFVSTDKLAAGVWSNS
QNSYGGGSNDWTRLTAYKETVGNANYVGIHSSEWQWEKAYKGIVFPEYTK
ELPSAKVVITEDANADKNVDWQDGAIAYRSIMNNPQGWEKVKDITAYRIA
MNFGSQAQNPFLMTLDGIKKINLHTDGLGQGVLLKGYGSEGHDSGHLNYA
DIGKRIGGVEDFKTLIEKAKKYGAHLGIHVNASETYPESKYFNEKILRKN
PDGSYSYGWNWLDQGINIDAAYDLAHGRLARWEDLKKKLGDGLDFIYVNV
WGNGQSGDNGAWATHVLAKEINKQGWRFAIEWGHGGEYDSTFHHWAADLT
YGGYTNKGINSAITRFIRNHQKDAWVGDYRSYGGAANYPLLGGYSMKDFE
GWQGRSDYNGYVTNLFAHDVMTKYFQHFTVSKWENGTPVTMTDNGSTYKW
TPEMRVELVDADNNKVVVTRKSNDVNSPQYRERTVTLNGRVIQDGSAYLT
PWNWDANGKKLSTDKEKMYYFNTQAGATTWTLPSDWAKSKVYLYKLTDQG
KTEEQELTVKDGKITLDLLANQPYVLYRSKQTNPEMSWSEGMHIYDQGFN
SGTLKHWTISGDASKAEIVKSQGANDMLRIQGNKEKVSLTQKLTGLKPNT
KYAVYVGVDNRSNAKASITVNTGEKEVTTYTNKSLALNYVKAYAHNTRRN
NATVDDTSYFQNMYAFFTTGADVSNVTLTLSREAGDEATYFDEIRTFENN
SSMYGDKHDTGKGTFKQDFENVAQGIFPFVVGGVEGVEDNRTHLSEKHDP
YTQRGWNGKKVDDVIEGNWSLKTNGLVSRRNLVYQTIPQNFRFEAGKTYR
VTFEYEAGSDNTYAFVVGKGEFQSQASNLEMHELPNTWTDSKKAKKATFL
VTGAETGDTWVGIYSTGNASNTRGDSGGNANFRGYNDFMMDNLQIEEITL
TGKMLT
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 chain5a58 Chain A Residue 2427 [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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PDB5a58 Structural Analysis of a Family 101 Glycoside Hydrolase in Complex with Carbohydrates Reveals Insights Into its Mechanism.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D577 N579 D581 N583 D588
Binding residue
(residue number reindexed from 1)		D262 N264 D266 N268 D273
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.97: endo-alpha-N-acetylgalactosaminidase.
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding
GO:0033926 endo-alpha-N-acetylgalactosaminidase activity

View graph for
Molecular Function
External links
PDB RCSB:5a58, PDBe:5a58, PDBj:5a58
PDBsum5a58
PubMed26304114
UniProtQ2MGH6|GH101_STRPN Endo-alpha-N-acetylgalactosaminidase (Gene Name=SP_0368)

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