Structure of PDB 8iww Chain A Binding Site BS02

Receptor Information

>8iww Chain A (length=890) Species: 9606 (Homo sapiens)

MIPVLTSKKASELPVSEVASILQADLQNGLNKCEVSHRRAFHGWNEFDIS
EDEPLWKKYISQFKNPLIMLLLASAVISVLMHQFDDAVSITVAILIVVTV
AFVQEYRSEKSLEELVPPECHCVREGKLEHTLARDLVPGDTVCLSVGDRV
PADLRLFEAVDLSIDESSLTGETTPCSKVTAPQPAATNGDLASRSNIAFM
GTLVRCGKAKGVVIGTGENSEFGEVFKMMQAEEAPKTPLQKSMDLLGKQL
SFYSFGIIGIIMLVGWLLGKDILEMFTISVSLAVAAIPEGLPIVVTVTLA
LGVMRMVKKRAIVKKLPIVETLGCCNVICSDKTGTLTKNEMTVTHIFTSD
GLHAEVTGVGYNQFGEVIVDGDVVHGFYNPAVSRIVEAGCVCNDAVIRNN
TLMGKPTEGALIALAMKMGLDGLQQDYIRKAEYPFSSEQKWMAVKCVHRT
QQDRPEICFMKGAYEQVIKYCTTYQSKGQTLTLTQQQRDVYQQEKARMGS
AGLRVLALASGPELGQLTFLGLVGIIDPPRTGVKEAVTTLIASGVSIKMI
TGDSQETAVAIASRLGLYSKTSQSVSGEEIDAMDVQQLSQIVPKVAVFYR
ASPRHKMKIIKSLQKNGSVVAMTGDGVNDAVALKAADIGVAMGQTGTDVC
KEAADMILVDDDFQTIMSAIEEGKGIYNNIKNFVRFQLSTSIAALTLISL
ATLMNFPNPLNAMQILWINIIMDGPPAQSLGVEPVDKDVIRKPPRNWKDS
ILTKNLILKILVSSIIIVCGTLFVFWRELRDNVITPRDTTMTFTCFVFFD
MFNALSSRSQTKSVFEIGLCSNRMFCYAVLGSIMGQLLVIYFPPLQKVFQ
TESLSILDLLFLLGLTSSVCIVAEIIKKVERSREKIQKHV

Ligand information

• Ligand ID: ADP
• InChI: InChI=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
• InChIKey: XTWYTFMLZFPYCI-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(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 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
  ACDLabs 10.04: O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
• Formula: C10 H15 N5 O10 P2
• Name: ADENOSINE-5'-DIPHOSPHATE
• ChEMBL: CHEMBL14830
• DrugBank: DB16833
• ZINC: ZINC000012360703
• PDB chain: 8iww Chain A Residue 1001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8iww Structure and transport mechanism of the human calcium pump SPCA1.
• Resolution: 3.71 Å
• Binding residue (original residue number in PDB): E427 F454 K480 G481 R523 T570 D572
• Binding residue (residue number reindexed from 1): E408 F435 K461 G462 R504 T551 D553
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 7.2.2.10: P-type Ca(2+) transporter.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0005215 transporter activity
• GO:0005388 P-type calcium transporter activity
• GO:0005524 ATP binding
• GO:0016887 ATP hydrolysis activity
• GO:0046872 metal ion binding
• GO:0140613 P-type manganese transporter activity

Biological Process

• GO:0006816 calcium ion transport
• GO:0006828 manganese ion transport
• GO:0006874 intracellular calcium ion homeostasis
• GO:0008544 epidermis development
• GO:0016339 calcium-dependent cell-cell adhesion via plasma membrane cell adhesion molecules
• GO:0030036 actin cytoskeleton organization
• GO:0032468 Golgi calcium ion homeostasis
• GO:0032472 Golgi calcium ion transport
• GO:0042998 positive regulation of Golgi to plasma membrane protein transport
• GO:0043123 positive regulation of canonical NF-kappaB signal transduction
• GO:0070588 calcium ion transmembrane transport
• GO:0071421 manganese ion transmembrane transport
• GO:0098629 trans-Golgi network membrane organization

Cellular Component

• GO:0000139 Golgi membrane
• GO:0005783 endoplasmic reticulum
• GO:0005794 Golgi apparatus
• GO:0005802 trans-Golgi network
• GO:0005886 plasma membrane
• GO:0016020 membrane
• GO:0032580 Golgi cisterna membrane
• GO:0033106 cis-Golgi network membrane

External links

• PDB: RCSB:8iww, PDBe:8iww, PDBj:8iww
• PDBsum: 8iww
• PubMed: 37258749
• UniProt: P98194|AT2C1_HUMAN Calcium-transporting ATPase type 2C member 1 (Gene Name=ATP2C1)