Structure of PDB 4d72 Chain A Binding Site BS01

Receptor Information
>4d72 Chain A (length=586) Species: 406556 (Streptococcus pneumoniae SP3-BS71) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVDKRREINNEHPLLMMPLYANGEEFNQGKYTFWGGDTLTGKWENIPDDL
KPYTVIQLHPDDLPKRDGAARDFYEHMLEEAAKYVNPKTGKNEPIPVILT
VYTAGNMPYHTSAHWLSTSWIDKMYQKYPNLHGIFSTASYWIWANDIENK
AADYLKVSAKNGGYFIWAEQNSGSAIEKAFGKNGKIAFQKSVDKYWKNLI
FMFKNTPAAEGNDSTTESYMKGLWLSNHTYQWGGLMDTWKWYETGKWKLF
ASGNIGKSQGDRQWLTEPESMLGEEALGVYLNGGVVYNFEHPAYTYGVNN
KESLLFSEVIKEFFRYVIAHPAPSKEKVLEDTKVFIHGDYSNKGNGKFFV
NVNTDREQTPLYMTGRYNVIPAIPGVLKTDKLKESVSSSRIQIKEITSPE
FSSTQARKEYLNKLYPMNYEGDIFAQKLDNRWFVYNYKVNENVKQTGKLK
FNSLEMNVEFEPHTYGIFERISNGLKVNLNNFRTNKDSLWSNAQDANQAK
KLPQLTKKGAIKWIEEHYIKDTQFGEKRVTKIVLRGIDKLPTIHSLSGTN
NSYDQPSLNFDQKNHMVTITINSNGNLEFELHFLEH
Ligand information
Ligand IDGAL
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1
InChIKeyWQZGKKKJIJFFOK-FPRJBGLDSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.7.2C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
OpenEye OEToolkits 1.7.2C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
FormulaC6 H12 O6
Namebeta-D-galactopyranose;
beta-D-galactose;
D-galactose;
galactose
ChEMBLCHEMBL300520
DrugBank
ZINCZINC000002597049
PDB chain4d72 Chain B Residue 2 [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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PDB4d72 Towards Efficient Enzymes for the Generation of Universal Blood Through Structure-Guided Directed Evolution.
Resolution2.11 Å
Binding residue
(original residue number in PDB)		W659 Y662 E663
Binding residue
(residue number reindexed from 1)		W239 Y242 E243
Annotation score4
Enzymatic activity
Enzyme Commision number 3.2.1.102: blood-group-substance endo-1,4-beta-galactosidase.
Gene Ontology
Molecular Function
GO:0033929 blood-group-substance endo-1,4-beta-galactosidase activity
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4d72, PDBe:4d72, PDBj:4d72
PDBsum4d72
PubMed25870881
UniProtA0A0H2UKY4

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