Structure of PDB 6qio Chain A Binding Site BS01

Receptor Information

>6qio Chain A (length=583) Species: 9606 (Homo sapiens)

HKSEVAHRFKDLGEENFKALVLIAFAQYLQQCPFEDHVKLVNEVTEFAKT
CVADESAENCDKSLHTLFGDKLCTVATLRETYGEMADCCAKQEPERNECF
LQHKDDNPNLPRLVRPEVDVMCTAFHDNEETFLKKYLYEIARRHPYFYAP
ELLFFAKRYKAAFTECCQAADKAACLLPKLDELRDEGKASSAKQRLKCAS
LQKFGERAFKAWAVARLSQRFPKAEFAEVSKLVTDLTKVHTECCHGDLLE
CADDRADLAKYICENQDSISSKLKECCEKPLLEKSHCIAEVENDEMPADL
PSLAADFVESKDVCKNYAEAKDVFLGMFLYEYARRHPDYSVVLLLRLAKT
YETTLEKCCAAADPHECYAKVFDEFKPLVEEPQNLIKQNCELFEQLGEYK
FQNALLVRYTKKVPQMSAPTLVEVSRNLGKVGSKCCKHPEAKRMPCAEDY
LSVVLNQLCVLHEKTPVSDRVTKCCTESLVNRRPCFSALEVDETYVPKEF
NAGTFTFHADICTLSEKERQIKKQTALVELVKHKPKATKEQLKAAMDDFA
AFVEKCCKADDKETCFAEEGKKLVAASQAALGL

Ligand information

• Ligand ID: JG5
• InChI: InChI=1S/C51H89N11O19S/c1-38(63)52-26-16-15-18-39(49(70)71)56-47(68)36-80-33-32-79-30-28-54-44(65)24-22-40(50(72)73)55-45(66)25-23-41(51(74)75)57-48(69)37-81-34-31-78-29-27-53-43(64)21-17-35-82(76,77)60-46(67)20-14-12-10-8-6-4-2-3-5-7-9-11-13-19-42-58-61-62-59-42/h39-41H,2-37H2,1H3,(H,52,63)(H,53,64)(H,54,65)(H,55,66)(H,56,68)(H,57,69)(H,60,67)(H,70,71)(H,72,73)(H,74,75)(H,58,59,61,62)/t39-,40+,41-/m0/s1
• InChIKey: FKEQBELVDINLPJ-HMVVSKLPSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)COCCOCCNC(=O)CC[C@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1n[nH]nn1
  CACTVS 3.385: CC(=O)NCCCC[CH](NC(=O)COCCOCCNC(=O)CC[CH](NC(=O)CC[CH](NC(=O)COCCOCCNC(=O)CCC[S](=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1n[nH]nn1)C(O)=O)C(O)=O)C(O)=O
  OpenEye OEToolkits 2.0.7: CC(=O)NCCCCC(C(=O)O)NC(=O)COCCOCCNC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1n[nH]nn1
  CACTVS 3.385: CC(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)CC[C@@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CCC[S](=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1n[nH]nn1)C(O)=O)C(O)=O)C(O)=O
• Formula: C51 H89 N11 O19 S
• Name: Somapacitan;
  (2S)-6-acetamido-2-[[2-[2-[2-[[4-carboxy-4-[[(4S)-4-carboxy-4-[[2-[2-[2-[4-[16-(1H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
• PDB chain: 6qio Chain A Residue 603

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6qio Identification of Binding Sites on Human Serum Albumin for Somapacitan, a Long-Acting Growth Hormone Derivative.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): F228 S232 L347 A350 K351 S480
• Binding residue (residue number reindexed from 1): F226 S230 L345 A348 K349 S478
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003677 DNA binding
• GO:0005504 fatty acid binding
• GO:0005507 copper ion binding
• GO:0005515 protein binding
• GO:0008289 lipid binding
• GO:0015643 toxic substance binding
• GO:0016209 antioxidant activity
• GO:0019825 oxygen binding
• GO:0030170 pyridoxal phosphate binding
• GO:0042802 identical protein binding
• GO:0046872 metal ion binding
• GO:0051087 protein-folding chaperone binding
• GO:0140272 exogenous protein binding
• GO:1903981 enterobactin binding

Biological Process

• GO:0009267 cellular response to starvation
• GO:0051902 negative regulation of mitochondrial depolarization
• GO:0072732 cellular response to calcium ion starvation
• GO:0098869 cellular oxidant detoxification

Cellular Component

• GO:0005576 extracellular region
• GO:0005615 extracellular space
• GO:0005634 nucleus
• GO:0005737 cytoplasm
• GO:0005783 endoplasmic reticulum
• GO:0005788 endoplasmic reticulum lumen
• GO:0005794 Golgi apparatus
• GO:0031093 platelet alpha granule lumen
• GO:0032991 protein-containing complex
• GO:0070062 extracellular exosome
• GO:0072562 blood microparticle

External links

• PDB: RCSB:6qio, PDBe:6qio, PDBj:6qio
• PDBsum: 6qio
• PubMed: 32208682
• UniProt: P02768|ALBU_HUMAN Albumin (Gene Name=ALB)