Structure of PDB 6cwy Chain D Binding Site BS03

Receptor Information
>6cwy Chain D (length=487) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSRGLPRELAEAVAGGRVLVVGAGGIGCELLKNLVLTGFSHIDLIDLDTI
DGRSKAQVAKESVLQFYPKANIVAYHDSIMNPDYNVEFFRQFILVMNALD
NRAARNHVNRMCLAADVPLIESGTAGYLGQVTTIKKGVTECYECHPKPTQ
RTFPGCTIRNTPSEPIHCIVWAKYLFNQLFGEEDADQEVSPDRADPEAAW
EPTEAEAISTKEWAKSTGYDPVKLFTKLFKDDIRYLLTMDKLWRKRKPPV
PLDWAEVQSQLDVKSYARLFSKSIETLRVHLIWDKDDPSAMDFVTSAANL
RMHIFSMNMKSRFDIKSMAGNIIPAIATTNAVIAGLIVLEGLKILSGKID
QCRTIFLNKQPNPRKKLLVPCALDPPNPNCYVCASKPEVTVRLNVHKVTV
LTLQDKIVKEKFAMVAPDVQIEDGKGTILISSEEGETEANNHKKLSEFGI
RNGSRLQADDFLQDYTLLINILHSEDLGKDVEFEVVG
Ligand information
Ligand IDFHJ
InChIInChI=1S/C25H27NO5/c1-16-9-11-17(12-10-16)15-20(26-18-7-5-4-6-8-18)25-14-13-19(31-25)21(23(27)29-2)22(25)24(28)30-3/h4-14,19-22,26H,15H2,1-3H3/t19-,20+,21+,22-,25-/m1/s1
InChIKeyAOCBOTNEIQNHIY-OAKYZLIPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)CC(C23C=CC(O2)C(C3C(=O)OC)C(=O)OC)Nc4ccccc4
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)C[C@@H]([C@@]23C=C[C@@H](O2)[C@@H]([C@@H]3C(=O)OC)C(=O)OC)Nc4ccccc4
CACTVS 3.385COC(=O)[CH]1[CH]2O[C](C=C2)([CH](Cc3ccc(C)cc3)Nc4ccccc4)[CH]1C(=O)OC
CACTVS 3.385COC(=O)[C@H]1[C@@H]2O[C@](C=C2)([C@H](Cc3ccc(C)cc3)Nc4ccccc4)[C@H]1C(=O)OC
ACDLabs 12.01c1cc(ccc1)NC(C32C(C(=O)OC)C(C(O2)C=C3)C(=O)OC)Cc4ccc(cc4)C
FormulaC25 H27 N O5
Namedimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(phenylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
ChEMBL
DrugBank
ZINC
PDB chain6cwy Chain D Residue 707 [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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PDB6cwy Molecular mechanism of a covalent allosteric inhibitor of SUMO E1 activating enzyme.
Resolution2.462 Å
Binding residue
(original residue number in PDB)		C30 K34 S79 V80 F83
Binding residue
(residue number reindexed from 1)		C28 K32 S62 V63 F66
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D117 C173 T174 R176
Catalytic site (residue number reindexed from 1) D100 C156 T157 R159
Enzyme Commision number 2.3.2.-
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008641 ubiquitin-like modifier activating enzyme activity
GO:0016740 transferase activity
GO:0019948 SUMO activating enzyme activity
GO:0032183 SUMO binding
GO:0044388 small protein activating enzyme binding
GO:0044390 ubiquitin-like protein conjugating enzyme binding
GO:0046872 metal ion binding
GO:0046982 protein heterodimerization activity
Biological Process
GO:0016925 protein sumoylation
GO:0033235 positive regulation of protein sumoylation
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0031510 SUMO activating enzyme complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6cwy, PDBe:6cwy, PDBj:6cwy
PDBsum6cwy
PubMed30514846
UniProtQ9UBT2|SAE2_HUMAN SUMO-activating enzyme subunit 2 (Gene Name=UBA2)

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