Structure of PDB 5a55 Chain A Binding Site BS03

Receptor Information
>5a55 Chain A (length=1100) Species: 170187 (Streptococcus pneumoniae TIGR4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMEKETGPEVDDSKVTYDTIQSKVLKAVIDQAFPRVKEYSLNGHTLPGQ
VQQFNQVFINNHRITPEVTYKKINETTAEYLMKLRDDAHLINAEMTVRLQ
VVDNQLHFDVTKIVNHNQVTPGQKIDDESKLLSSISFLGNALVSVSSDQT
GAKFDGATMSNNTHVSGDDHIDVTNPMKDLAKGYMYGFVSTDKLAAGVWS
NSQNSYGGGSNDWTRLTAYKETVGNANYVGIHSSEWQWEKAYKGIVFPEY
TKELPSAKVVITEDANADKNVDWQDGAIAYRSIMNNPQGWEKVKDITAYR
IAMNFGSQAQNPFLMTLDGIKKINLHTDGLGQGVLLKGYGSEGHDSGHLN
YADIGKRIGGVEDFKTLIEKAKKYGAHLGIHVNASETYPESKYFNEKILR
KNPDGSYSYGWNWLDQGINIDAAYDLAHGRLARWEDLKKKLGDGLDFIYV
DVWGNGQSGDNGAWATHVLAKEINKQGWRFAIEWGHGGEYDSTFHHWAAD
LTYGGYTNKGINSAITRFIRNHQKDAWVGDYRSYGGAANYPLLGGYSMKD
FEGWQGRSDYNGYVTNLFAHDVMTKYFQHFTVSKWENGTPVTMTDNGSTY
KWTPEMRVELVDADNNKVVVTRKSNDVNSPQYRERTVTLNGRVIQDGSAY
LTPWNWDANGKKLSTDKEKMYYFNTQAGATTWTLPSDWAKSKVYLYKLTD
QGKTEEQELTVKDGKITLDLLANQPYVLYRSKQTNPEMSWSEGMHIYDQG
FNSGTLKHWTISGDASKAEIVKSQGANDMLRIQGNKEKVSLTQKLTGLKP
NTKYAVYVGVDNRSNAKASITVNTGEKEVTTYTNKSLALNYVKAYAHNTR
RNNATVDDTSYFQNMYAFFTTGADVSNVTLTLSREAGDEATYFDEIRTFE
NNSSMYGDKHDTGKGTFKQDFENVAQGIFPFVVGGVEGVEDNRTHLSEKH
DPYTQRGWNGKKVDDVIEGNWSLKTNGLVSRRNLVYQTIPQNFRFEAGKT
YRVTFEYEAGSDNTYAFVVGKGEFQSQASNLEMHELPNTWTDSKKAKKAT
FLVTGAETGDTWVGIYSTGNASNTRGDSGGNANFRGYNDFMMDNLQIEEI
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 chain5a55 Chain A Residue 2421 [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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PDB5a55 Structural Analysis of a Family 101 Glycoside Hydrolase in Complex with Carbohydrates Reveals Insights Into its Mechanism.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		D1233 E1235 E1281 W1284 D1411
Binding residue
(residue number reindexed from 1)		D920 E922 E968 W971 D1093
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:5a55, PDBe:5a55, PDBj:5a55
PDBsum5a55
PubMed26304114
UniProtQ2MGH6|GH101_STRPN Endo-alpha-N-acetylgalactosaminidase (Gene Name=SP_0368)

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