Structure of PDB 5a58 Chain A Binding Site BS06

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 2430 [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)		G1063 N1090 D1091 D1207
Binding residue
(residue number reindexed from 1)		G748 N775 D776 D892
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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