Structure of PDB 6p2u Chain A Binding Site BS01

Receptor Information
>6p2u Chain A (length=379) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGAVVGIDLGTTNSCVAVMEGKQAKVLENAEGARTTPSVVAFTADGERLV
GMPAKRQAVTNPNNTFYATKRLIGRRYDDPEVQKDIKNVPFKIVRASNGD
AWVEAHGKLYSPSQIGAFVLMKMKETAENYLGHTAKNAVITVPAYFNDSQ
RQATKDAGQISGLNVLRVINEPTAAALAYGLDKSEDKVIAVYDLGGGTFD
ISILEIQKGVFEVKSTNGDTFLGGEDFDQALLRHIVKEFKRETGVDLTKD
NMALQRVREAAEKAKCELSSSVQTDINLPYLTMDSGPKHLNMKLTRAQFE
GIVTDLIRRTIAPCQKAMQDAEVSKSDIGEVILVGGMTRMPKVQQTVQDL
FGRAPSKAVNPDEAVAIGAAIQGGVLAGD
Ligand information
Ligand IDNO7
InChIInChI=1S/C13H17N5O10P2/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(20)9(19)7(27-13)4-26-30(24,25)28-29(21,22)23/h1,5-7,9-10,13,19-20H,3-4H2,(H,24,25)(H,14,15,16)(H2,21,22,23)/t7-,9-,10-,13+/m1/s1
InChIKeyDYWGWOPDXRINLT-HMMKDHSLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3c(NCC#C)ncnc23
CACTVS 3.385O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3c(NCC#C)ncnc23
OpenEye OEToolkits 2.0.7C#CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O
OpenEye OEToolkits 2.0.7C#CCNc1c2c(ncn1)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O
ACDLabs 12.01c21ncn(c1ncnc2NCC#C)C3C(C(C(COP(O)(=O)OP(O)(O)=O)O3)O)O
FormulaC13 H17 N5 O10 P2
Name9-{5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-alpha-D-ribofuranosyl}-N-(prop-2-yn-1-yl)-9H-purin-6-amine
ChEMBL
DrugBank
ZINC
PDB chain6p2u Chain A Residue 501 [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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PDB6p2u 2- and N6-functionalized adenosine-5'-diphosphate analogs for the inhibition of mortalin.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G61 T62 T63 N64 G246 G247 G275 E313 K316 C317 S320 G388 M389 R391
Binding residue
(residue number reindexed from 1)		G10 T11 T12 N13 G195 G196 G224 E262 K265 C266 S269 G336 M337 R339
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D59 K121 E222 D244
Catalytic site (residue number reindexed from 1) D8 K70 E171 D193
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0140662 ATP-dependent protein folding chaperone

View graph for
Molecular Function
External links
PDB RCSB:6p2u, PDBe:6p2u, PDBj:6p2u
PDBsum6p2u
PubMed31177526
UniProtP38646|GRP75_HUMAN Stress-70 protein, mitochondrial (Gene Name=HSPA9)

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