Structure of PDB 3b2q Chain B Binding Site BS02

Receptor Information
>3b2q Chain B (length=431) Species: 2209 (Methanosarcina mazei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGPLIFVEKTEPVGYNEIVNIKMGDGTVRRGQVLDSSADIVVVQVFEGVI
FTGETLKLPASVDLLGRILSGSGEPRDGGPRIVPDQLLDINGAAMNPYAR
LPPKDFIQTGISTIDGTNTLVRGQKLPIFSASGLPHNEIALQIARQASVP
GSESAFAVVFAAMGITNEEAQYFMSDFEKTGALERAVVFLNLADDPAVER
IVTPRMALTAAEYLAYEHGMHVLVILTDITNYAEALRQMGRGYPGYMYTD
LATLYERAGIVKGAKGSVTQIPILSMPGDDITHPIPDLSGYITEGQIVVA
RELHRKGIYPPINVLPSLSRLMNSGIGAGKTREDHKAVSDQMYAGYAEGR
DLRGLVAIVGKEALSERDTKFLEFADLFEDKFVRQGWNENRTIEDTLEIG
WQILTHLPENQLGRIDNKYIQKYHPAHRKAK
Ligand information
Ligand IDAES
InChIInChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2
InChIKeyMGSKVZWGBWPBTF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(F)(=O)c1ccc(cc1)CCN
OpenEye OEToolkits 1.7.6c1cc(ccc1CCN)S(=O)(=O)F
CACTVS 3.370NCCc1ccc(cc1)[S](F)(=O)=O
FormulaC8 H10 F N O2 S
Name4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE;
AEBSF
ChEMBLCHEMBL1096339
DrugBankDB07347
ZINCZINC000008034834
PDB chain3b2q Chain B Residue 462 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3b2q Spectroscopic and crystallographic studies of the mutant R416W give insight into the nucleotide binding traits of subunit B of the A1Ao ATP synthase
Resolution2.1 Å
Binding residue
(original residue number in PDB)		K20 P23 V24 Y26 D46 S47
Binding residue
(residue number reindexed from 1)		K9 P12 V13 Y15 D35 S36
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H156 I185 T186 R349
Catalytic site (residue number reindexed from 1) H136 I165 T166 R320
Enzyme Commision number 3.6.3.14: Transferred entry: 7.1.2.2.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0046933 proton-transporting ATP synthase activity, rotational mechanism
Biological Process
GO:0006754 ATP biosynthetic process
GO:0015986 proton motive force-driven ATP synthesis
GO:0042777 proton motive force-driven plasma membrane ATP synthesis
GO:0046034 ATP metabolic process
GO:1902600 proton transmembrane transport
Cellular Component
GO:0033178 proton-transporting two-sector ATPase complex, catalytic domain

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3b2q, PDBe:3b2q, PDBj:3b2q
PDBsum3b2q
PubMed19003877
UniProtQ60187|VATB_METMA V-type ATP synthase beta chain (Gene Name=atpB)

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