Structure of PDB 8wux Chain C Binding Site BS01

Receptor Information
>8wux Chain C (length=527) Species: 608538 (Hydrogenobacter thermophilus TK-6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKKVIYGEDARARLKAGVDKLANAVKVTLGPRGREVIIEKKWGTPVVTKD
GVTVAKEIEFKDPYENMGAQLVKEVASKTSDVAGDGTTTATVLAQAIFNE
GLRAIASGANPMDIKRGIDKAVETVVNEIKKLSIPVSGRKEIEQVATISA
NNDATIGKIIADAMEAVGKDGVITVEESKSAETTLETVQGMQFDRGYLSP
YFVTNPDKMEAVLEDPFILIYEKKISNVKDLLPVLENVVRAGKPLLIIAE
DVEAEALATLVVNHIKGVIRACAVKAPGFGQRRKDYLQDIAILTGGTAIT
EELGIKLESVTLDMLGRADKVIVDKDNTTIVGGKGSKEAIQARIEQIKRQ
ILETTSDYDREKLQERLAKLSGGVAIIRVGAATEAELKEKKARVEDAVHA
TKAAVEEGIVPGGGVALVRASEALDNLKVDNADQQLGIDIIKKACRTPIR
QIAANSGFEGYVVLEKVLQLGKEKGKNWGFDAGVGDYKDMVEAGIIDPTK
VVRVAIQNAASVAGTMLTAEALVAEIP
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain8wux Chain C Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8wux Structural insights into thermophilic chaperonin complexes.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		P33 D52 G53 D87 G88 T89 T90 T91 G414 G415 D483 A484 I497 D499
Binding residue
(residue number reindexed from 1)		P31 D50 G51 D85 G86 T87 T88 T89 G412 G413 D481 A482 I495 D497
Annotation score4
Enzymatic activity
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8wux, PDBe:8wux, PDBj:8wux
PDBsum8wux
PubMed38492570
UniProtD3DK86

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