Structure of PDB 5a55 Chain A Binding Site BS04

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 2422 [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)		G1063 N1090 D1091 D1207
Binding residue
(residue number reindexed from 1)		G750 N777 D778 D894
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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