Structure of PDB 3e76 Chain C Binding Site BS01
Receptor Information
>3e76 Chain C (length=524) Species:
364106
(Escherichia coli UTI89) [
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AAKDVKFGNDARVKMLRGVNVLADAVKVTLGPKGRNVVLDKSFGAPTITK
DGVSVAREIELEDKFENMGAQMVKEVASKANDAAGDGTTTATVLAQAIIT
EGLKAVAAGMNPMDLKRGIDKAVTAAVEELKALSVPCSDSKAIAQVGTIS
ANSDETVGKLIAEAMDKVGKEGVITVEDGTGLQDELDVVEGMQFDRGYLS
PYFINKPETGAVELESPFILLADKKISNIREMLPVLEAVAKAGKPLLIIA
EDVEGEALATLVVNTMRGIVKVAAVKAPGFGDRRKAMLQDIATLTGGTVI
SEEIGMELEKATLEDLGQAKRVVINKDTTTIIDGVGEEAAIQGRVAQIRQ
QIEEATSDYDREKLQERVAKLAGGVAVIKVGAATEVEMKEKKARVEDALH
ATRAAVEEGVVAGGGVALIRVASKLADLRGQNEDQNVGIKVALRAMEAPL
RQIVLNCGEEPSVVANTVKGGDGNYGYNAATEEYGNMIDMGILDPTKVTR
SALQYAASVAGLMITTECMVTDLP
Ligand information
Ligand ID
AGS
InChI
InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKey
NLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01
O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
Formula
C10 H16 N5 O12 P3 S
Name
PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBL
CHEMBL131890
DrugBank
DB02930
ZINC
ZINC000008295128
PDB chain
3e76 Chain C Residue 549 [
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Receptor-Ligand Complex Structure
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PDB
3e76
Use of thallium to identify monovalent cation binding sites in GroEL.
Resolution
3.94 Å
Binding residue
(original residue number in PDB)
P33 D87 G88 T89 T90 T91 G414 G415 A480 I493 D495
Binding residue
(residue number reindexed from 1)
P32 D86 G87 T88 T89 T90 G413 G414 A479 I492 D494
Annotation score
1
Enzymatic activity
Catalytic site (original residue number in PDB)
D52 T89 T90 D398
Catalytic site (residue number reindexed from 1)
D51 T88 T89 D397
Enzyme Commision number
5.6.1.7
: chaperonin ATPase.
Gene Ontology
Molecular Function
GO:0005524
ATP binding
GO:0016853
isomerase activity
GO:0051082
unfolded protein binding
GO:0140662
ATP-dependent protein folding chaperone
Biological Process
GO:0006457
protein folding
GO:0009408
response to heat
GO:0042026
protein refolding
GO:0051085
chaperone cofactor-dependent protein refolding
Cellular Component
GO:0005737
cytoplasm
GO:1990220
GroEL-GroES complex
View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:3e76
,
PDBe:3e76
,
PDBj:3e76
PDBsum
3e76
PubMed
19851000
UniProt
Q1R3B6
|CH60_ECOUT Chaperonin GroEL (Gene Name=groEL)
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