Structure of PDB 3ai7 Chain H Binding Site BS01

Receptor Information
>3ai7 Chain H (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 G 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)		D436 L477 E479 F504
Binding residue
(residue number reindexed from 1)		D435 L476 E478 F503
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

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

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