Structure of PDB 3ai7 Chain B Binding Site BS02

Receptor Information
>3ai7 Chain B (length=813) Species: 216816 (Bifidobacterium longum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSPVIGTPWKKLNAPVSEEALEGVDKYWRVANYLSIGQIYLRSNPLMKEP
FTREDVKHRLVGHWGTTPGLNFLIGHINRFIADHGQNTVIIMGPGHGGPA
GTSQSYLDGTYTETFPKITKDEAGLQKFFRQFSYPGGIPSHFAPETPGSI
HEGGELGYALSHAYGAIMDNPSLFVPAIVGDGEAETGPLATGWQSNKLVN
PRTDGIVLPILHLNGYKIANPTILSRISDEELHEFFHGMGYEPYEFVAGF
DDEDHMSIHRRFAELWETIWDEICDIKATAQTDNVHRPFYPMLIFRTPKG
WTCPKYIDGKKTEGSWRSHQVPLASARDTEAHFEVLKNWLESYKPEELFD
ANGAVKDDVLAFMPKGELRIGANPNANGGVIRNDLKLPNLEDYEVKEVAE
YGHGWGQLEATRTLGAYTRDIIKNNPRDFRIFGPDETASNRLQASYEVTN
KQWDAGYISDEVDEHMHVSGQVVEQLSEHQMEGFLEAYLLTGRHGIWSSY
ESFVHVIDSMLNQHAKWLEATVREIPWRKPIASMNLLVSSHVWRQDHNGF
SHQDPGVTSVLLNKCFHNDHVIGIYFATDANMLLAIAEKCYKSTNKINAI
IAGKQPAATWLTLDEARAELEKGAAAWDWASTAKNNDEAEVVLAAAGDVP
TQEIMAASDKLKELGVKFKVVNVADLLSLQSAKENDEALTDEEFADIFTA
DKPVLFAYHSYAHDVRGLIYDRPNHDNFNVHGYEEEGSTTTPYDMVRVNR
IDRYELTAEALRMIDADKYADKIDELEKFRDEAFQFAVDNGYDHPDYTDW
VYSGVNTDKKGAV
Ligand information
Ligand IDTPP
InChIInChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
InChIKeyAYEKOFBPNLCAJY-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
FormulaC12 H19 N4 O7 P2 S
NameTHIAMINE DIPHOSPHATE
ChEMBLCHEMBL1236376
DrugBank
ZINCZINC000008215517
PDB chain3ai7 Chain B Residue 900 [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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PDB3ai7 Crystal structure of Bifidobacterium Longum phosphoketolase; key enzyme for glucose metabolism in Bifidobacterium
Resolution2.2 Å
Binding residue
(original residue number in PDB)		T67 H97 L157 G181 G183 E184 N215 Y217 K218 I219 K300 H320
Binding residue
(residue number reindexed from 1)		T66 H96 L156 G180 G182 E183 N214 Y216 K217 I218 K299 H319
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.2.22: fructose-6-phosphate phosphoketolase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0016829 lyase activity
GO:0016832 aldehyde-lyase activity
GO:0046872 metal ion binding
GO:0047905 fructose-6-phosphate phosphoketolase activity
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3ai7, PDBe:3ai7, PDBj:3ai7
PDBsum3ai7
PubMed20674574
UniProtQ6R2Q7

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