Structure of PDB 6sh9 Chain B Binding Site BS04

Receptor Information
>6sh9 Chain B (length=1339) Species: 565042 (Bifidobacterium longum subsp. longum JCM 1217) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMVACETLKTKKMEVQIKKNFPSVLQYTMTDGKVMYGQSKDVRTVEINGT
NIELGDDDVTFKKVSDTEATYTLKVKDEAKKIDAVITVQITVKANQLHLN
VTKIKNNLSEGIPEGNGVEENAIQTLSFPNQSLVSVRSSQENAQFTGARM
SSNTQKPGDTNFAVTEDTNVTDSDYTYGFISGAGLSAGLWSNSEHDGTYV
AAPVRGGSQNTRVYATTQQTGDATSLGLASAPWYYHRTVTDSKGKKYTVA
ETALPQMAVAIAGDENEDGAVNWQDGAIAYRDIMNNPYKSEEVPELVAWR
IAMNFGSQAQNPFLTTLDNVKKVALNTDGLGQSVLLKGYGNEGHDSGHPD
YGDIGQRLGGADDMNTMMEEGSKYGARFGVHVNASEMYPEAKAFSEDMVR
RNSAGGLSYGWNWLDQGVGIDGIYDLASGSRVSRFADLSKEVGDNMDFIY
LDVWGNLTSSGSEDSWETRKMSKMINDNGWRMTTEWGSGNEYDSTFQHWA
ADLTYGGYTSKGENSEVMRFLRNHQKDSWVGDYPQYGGAANAPLLGGYNM
KDFEGWQGRNDYAAYIKNLYTHDVSTKFIQHFKVTRWVNNPLLTADNGNA
AAVSDPNTNNGNEQITLKDSNGNVVVVSRGSNDTSSAAYRQRTITFNGVK
VASGVVSAGDGSATGDESYLLPWMWDSFTGKLVKDSEQKLYHWNTKGGTT
TWTLPDSWKNLSSVKVYQLTDQGKTNEQTVAVSGGKVTLTADAETPYVVY
KGEAKQIQVNWSEGMHVVDAGFNGGSNTLTDNWTVSGSGKAEVEGDNNAM
LRLTGKVDVSQRLTDLKAGQKYALYVGVDNRSTGDASVTVTSGGKVLATN
STGKSIAKNYIKAYGHNTNSNTENGSSYFQNMYVFFTAPENGDATVTLSH
KSTDGAHTYFDDVRIVENQYSGITYEKDGTLKSLTNGFENNAQGIWPFVV
SGSEGVEDNRIHLSELHAPFTRAGWDVKKMDDVLDGTWSVKVNGLTQKGT
LVYQTIPQNVKFEAGAKYKVSFDYQSGSDDIYAIAVGQGEYSAGSVKLTN
LKKALGETGKAEFELTGGVNGDSWFGIYSTATAPDLQGSTGNAQDFGGYK
DFVLDNLKIERIESQTRTKAEAQDKVKEIRGKYDSKRAELSDAAWQQYQD
TLVKARVLINKNGATAEDFTKAYDILVALDEYMKLKDLDRKLLEAARAGQ
DDEVRILLANGADVNTADETGFTPLHLAAWEGHLGIVEVLLKNGADVNAN
DERGHTPLHLAAYTGHLEIVEVLLKNGAGVNATDVIGTAPLHLAAMWGHL
EIVEVLLKNGADVNIQDCFGKTAFDISIDNGNEDLAEIL
Ligand information
Ligand IDMN
InChIInChI=1S/Mn/q+2
InChIKeyWAEMQWOKJMHJLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mn+2]
CACTVS 3.341[Mn++]
FormulaMn
NameMANGANESE (II) ION
ChEMBL
DrugBankDB06757
ZINC
PDB chain6sh9 Chain B Residue 1704 [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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PDB6sh9 Structural analysis of biological targets by host:guest crystal lattice engineering.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G1108 N1135 A1136 D1248
Binding residue
(residue number reindexed from 1)		G771 N798 A799 D911
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:6sh9, PDBe:6sh9, PDBj:6sh9
PDBsum6sh9
PubMed31645583
UniProtQ3T552

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