Structure of PDB 2iop Chain B Binding Site BS01

Receptor Information
>2iop Chain B (length=615) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKGQETRGFQSEVKQLLHLMIHSLYSNKEIFLRELISNASDAADKLRFRA
LSNPDLYEGDGELRVRVSFDKDKRTLTISDNGVGMTRDEVIDHLGTIAKS
GTKSFLESLGSDQAKDSGQFGVGFYSAFIVADKVTVRTRAAGEKPENGVF
WESAGEGEYTVADITKEDRGTEITLHLREGEDEFLDDWRVRSIISKYSDH
IALPVEIEKREEKDGETVISWEKINKAQALWTRNKSEITDEEYKEFYKHI
AHDFNDPLTWSHNRVEGKQEYTSLLYIPSQAPWDMWNRDHKHGLKLYVQR
VFIMDDAEQFMPNYLRFVRGLIDSSDLPLNVSREILQDSTVTRNLRNALT
KRVLQMLEKLAKDDAEKYQTFWQQFGLVLKEGPAEDFANQEAIAKLLRFA
STHTDSSAQTVSLEDYVSRMKEGQEKIYYITADSYAAAKSSPHLELLRKK
GIEVLLLSDRIDEWMMNYLTEFDGKPFQSVSKVDESLEKLSAKEAEKALT
PFIDRVKALLGERVKDVRLTHRLTDTPAIVSTDADEMSTQMAKLFAAAGQ
KVPEVKYIFELNPDHVLVKRAADTEDEAKFSEWVELLLDQALLAERGTLE
DPNLFIRRMNQLLVS
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain2iop Chain B Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2iop Structural Analysis of E. coli hsp90 reveals dramatic nucleotide-dependent conformational rearrangements.
Resolution3.55 Å
Binding residue
(original residue number in PDB)		N38 M85 H93 I97 G126 F127 T174
Binding residue
(residue number reindexed from 1)		N38 M85 H93 I97 G123 F124 T171
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0044183 protein folding chaperone
GO:0051082 unfolded protein binding
GO:0051087 protein-folding chaperone binding
GO:0140662 ATP-dependent protein folding chaperone
Biological Process
GO:0006457 protein folding
GO:0006974 DNA damage response
GO:0009408 response to heat
GO:0043093 FtsZ-dependent cytokinesis
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2iop, PDBe:2iop, PDBj:2iop
PDBsum2iop
PubMed17055434
UniProtP0A6Z3|HTPG_ECOLI Chaperone protein HtpG (Gene Name=htpG)

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