Structure of PDB 7wte Chain D Binding Site BS01

Receptor Information

>7wte Chain D (length=1147) Species: 9606 (Homo sapiens)

LEYKPIKKVMVANRGEIAIRVFRACTELGIRTVAIYSEQDTGQMHRQKAD
EAYLIGRGLAPVQAYLHIPDIIKVAKENNVDAVHPGYGFLSERADFAQAC
QDAGVRFIGPSPEVVRKMGDKVEARAIAIAAGVPVVPGTDAPITSLHEAH
EFSNTYGFPIIFKAAYGGGGRGMRVVHSYEELEENYTRAYSEALAAFGNG
ALFVEKFIEKPRHIEVQILGDQYGNILHLYERDCSIQRRHQKVVEIAPAA
HLDPQLRTRLTSDSVKLAKQVGYENAGTVEFLVDRHGKHYFIEVNSRLQV
EHTVTEEITDVDLVHAQIHVAEGRSLPDLGLRQENIRINGCAIQCRVTTE
DPARSFQPDTGRIEVFRSGEGMGIRLDNASAFQGAVISPHYDSLLVKVIA
HGKDHPTAATKMSRALAEFRVRGVKTNIAFLQNVLNNQQFLAGTVDTQFI
DENPELFQLRPAQNRAQKLLHYLGHVMVNGPTTPIPVKASPSPTDPVVPA
VPIGPPPAGFRDILLREGPEGFARAVRNHPGLLLMDTTFRDAHQSLLATR
VRTHDLKKIAPYVAHNFSKLFSMENWGGATFDVAMRFLYECPWRRLQELR
ELIPNIPFQMLLRGANAVGYTNYPDNVVFKFCEVAKENGMDVFRVFDSLN
YLPNMLLGMEAAGSAGGVVEAAISYTGDVADPSRTKYSLQYYMGLAEELV
RAGTHILCIKDMAGLLKPTACTMLVSSLRDRFPDLPLHIHTHDTSGAGVA
AMLACAQAGADVVDVAADSMSGMTSQPSMGALVACTRGTPLDTEVPMERV
FDYSEYWEGARGLYAAFDCTATMKSGNSDVYENEIPGGQYTNLHFQAHSM
GLGSKFKEVKKAYVEANQMLGDLIKVTPSSKIVGDLAQFMVQNGLSRAEA
EAQAEELSFPRSVVEFLQGYIGVPHGGFPEPFRSKVLKDLPRVEGRPGAS
LPPLDLQALEKELVDRHGEEVTPEDVLSAAMYPDVFAHFKDFTATFGPLD
SLNTRLFLQGPKIAEEFEVELERGKTLHIKALAVSDLNRAGQRQVFFELN
GQLRSILVKDTQAMKEMHFHPKALKDVKGQIGAPMPGKVIDIKVVAGAKV
AKGQPLCVLSAMKMETVVTSPMEGTVRKVHVTKDMTLEGDDLILEIE

Ligand information

• Ligand ID: ACO
• InChI: InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
• InChIKey: ZSLZBFCDCINBPY-ZSJPKINUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
  CACTVS 3.341: CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
  ACDLabs 10.04: O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
  CACTVS 3.341: CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
  OpenEye OEToolkits 1.5.0: CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
• Formula: C23 H38 N7 O17 P3 S
• Name: ACETYL COENZYME *A
• ChEMBL: CHEMBL1230809
• ZINC: ZINC000008551095
• PDB chain: 7wte Chain C Residue 2001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7wte Mechanistic insight into allosteric activation of human pyruvate carboxylase by acetyl-CoA.
• Resolution: 3.3 Å
• Binding residue (original residue number in PDB): F53 R54 T57 R77 K79 A80
• Binding residue (residue number reindexed from 1): F22 R23 T26 R46 K48 A49
• Annotation score: 2

Enzymatic activity

• Enzyme Commision number: 6.4.1.1: pyruvate carboxylase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0004736 pyruvate carboxylase activity
• GO:0005515 protein binding
• GO:0005524 ATP binding
• GO:0009374 biotin binding
• GO:0016874 ligase activity
• GO:0042802 identical protein binding
• GO:0046872 metal ion binding

Biological Process

• GO:0006090 pyruvate metabolic process
• GO:0006094 gluconeogenesis
• GO:0006629 lipid metabolic process
• GO:0006734 NADH metabolic process
• GO:0006739 NADP metabolic process
• GO:0010629 negative regulation of gene expression
• GO:0019074 viral RNA genome packaging
• GO:0019076 viral release from host cell
• GO:0044794 positive regulation by host of viral process

Cellular Component

• GO:0005737 cytoplasm
• GO:0005739 mitochondrion
• GO:0005759 mitochondrial matrix
• GO:0005829 cytosol

External links

• PDB: RCSB:7wte, PDBe:7wte, PDBj:7wte
• PDBsum: 7wte
• PubMed: 36283412
• UniProt: P11498|PYC_HUMAN Pyruvate carboxylase, mitochondrial (Gene Name=PC)