Structure of PDB 8gju Chain H Binding Site BS01

Receptor Information
>8gju Chain H (length=683) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QQPLHPEWAALAKKQLKGKNPEDLIWHTPEGISIKPLYSKRDTMDLPEEL
PGVKPFTRGPYPTMYTFRPWTIRQYAGFSTVEESNKFYKDNIKAGQQGLS
VAFDLATHRGYDSDNPRVRGDVGMAGVAIDTVEDTKILFDGIPLEKMSVS
MTMNGAVIPVLANFIVTGEEQGVPKEKLTGTIQNDILKEFMVRNTYIFPP
EPSMKIIADIFEYTAKHMPKFNSISISGYHMQEAGADAILELAYTLADGL
EYSRTGLQAGLTIDEFAPRLSFFWGIGMNFYMEIAKMRAGRRLWAHLIEK
MFQPKNSKSLLLRAHCQTSGWSLTEQDPYNNIVRTAIEAMAAVFGGTQSL
HTNSFDEALGLPTVKSARIARNTQIIIQEESGIPKVADPWGGSYMMECLT
NDVYDAALKLINEIEEMGGMAKAVAEGIPKLRIEECAARRQARIDSGSEV
IVGVNKYQLEKEDTVEVLAIDNTSVRNRQIEKLKKIKSSRDQALAERCLA
ALTECAASGDGNILALAVDASRARCTVGEITDALKKVFGEHEITSAIKRV
HKFMEREGRRPRLLVAKMGAKVIATGFADLGFDVDIGPLFQTPREVAQQA
VDADVHAVGVSTLAAGHKTLVPELIKELNSLGRPDILVMCGGVIPPQDYE
FLFEVGVSNVFGPGTRIPKAAVQVLDDIEKCLE
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(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)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(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)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain8gju Chain H Residue 1001 [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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PDB8gju Architecture of the human G-protein-methylmalonyl-CoA mutase nanoassembly for B 12 delivery and repair.
Resolution2.79 Å
Binding residue
(original residue number in PDB)		Y96 T98 M99 R103 T106 R108 S185 T187 T216 Q218 N257 S260 R304 S306 F308 R348 A349 H350 Q383 S384
Binding residue
(residue number reindexed from 1)		Y61 T63 M64 R68 T71 R73 S150 T152 T181 Q183 N222 S225 R269 S271 F273 R313 A314 H315 Q348 S349
Annotation score3
Enzymatic activity
Enzyme Commision number 5.4.99.2: methylmalonyl-CoA mutase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0003924 GTPase activity
GO:0004494 methylmalonyl-CoA mutase activity
GO:0005515 protein binding
GO:0016853 isomerase activity
GO:0016866 intramolecular transferase activity
GO:0031419 cobalamin binding
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0072341 modified amino acid binding
Biological Process
GO:0006790 sulfur compound metabolic process
GO:0009791 post-embryonic development
GO:0019678 propionate metabolic process, methylmalonyl pathway
GO:0043547 positive regulation of GTPase activity
GO:0050667 homocysteine metabolic process
GO:1901290 succinyl-CoA biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8gju, PDBe:8gju, PDBj:8gju
PDBsum8gju
PubMed37468522
UniProtP22033|MUTA_HUMAN Methylmalonyl-CoA mutase, mitochondrial (Gene Name=MMUT)

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