Structure of PDB 6p5w Chain A Binding Site BS01

Receptor Information
>6p5w Chain A (length=370) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HSQDLENLYFQGSMNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSP
SLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPV
YDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSR
WYNQTPNRTKRVITTFRTGTWDAYKNLRKKLEQLYNRYKDPQDENKIGID
GIQQFCDDLALDPASISVLIIAWKFRAATQCEFSKQEFMDGMTELGCDSI
EKLKAQIPKMEQELKEPGRFKDFYQFTFNFAKNPGQKGLDLEMAIAYWNL
VLNGRFKFLDLWNKFLLEHHSIPKDTWNLLLDFSTMIADDMSNYDEEGAW
PVLIDDFVEFARPQIAGTKS
Ligand information
Ligand IDO0A
InChIInChI=1S/C28H26N4O2/c1-17-12-14-20(15-13-17)24-23-19(3)31-32(22-10-5-4-6-11-22)26(23)30-28(34)25(24)29-27(33)21-9-7-8-18(2)16-21/h4-16,24-25H,1-3H3,(H,29,33)(H,30,34)/t24-,25-/m0/s1
InChIKeyWMAFBTHYXHDENE-DQEYMECFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)[C@H]2c3c(nn(c3NC(=O)[C@H]2NC(=O)c4cccc(c4)C)c5ccccc5)C
CACTVS 3.385Cc1ccc(cc1)[CH]2[CH](NC(=O)c3cccc(C)c3)C(=O)Nc4n(nc(C)c24)c5ccccc5
CACTVS 3.385Cc1ccc(cc1)[C@@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)Nc4n(nc(C)c24)c5ccccc5
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C2c3c(nn(c3NC(=O)C2NC(=O)c4cccc(c4)C)c5ccccc5)C
ACDLabs 12.01c5c(C2C(NC(c1cc(ccc1)C)=O)C(Nc3c2c(nn3c4ccccc4)C)=O)ccc(c5)C
FormulaC28 H26 N4 O2
Name3-methyl-N-[(4S,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]benzamide
ChEMBLCHEMBL4471223
DrugBank
ZINC
PDB chain6p5w Chain A Residue 1301 [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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PDB6p5w Discovery of Novel Pyrazolo-pyridone DCN1 Inhibitors Controlling Cullin Neddylation.
Resolution1.69 Å
Binding residue
(original residue number in PDB)		I1086 Q1087 P1097 V1102 L1103 Q1114 C1115 E1116 F1117 F1164 A1180 Y1181 L1184
Binding residue
(residue number reindexed from 1)		I202 Q203 P213 V218 L219 Q230 C231 E232 F233 F280 A296 Y297 L300
Annotation score1
Binding affinityMOAD: ic50=5.1uM
PDBbind-CN: -logKd/Ki=5.29,IC50=5.1uM
Enzymatic activity
Catalytic site (original residue number in PDB) E11 D20
Catalytic site (residue number reindexed from 1) E24 D33
Enzyme Commision number 3.2.1.17: lysozyme.
Gene Ontology
Molecular Function
GO:0003796 lysozyme activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0009253 peptidoglycan catabolic process
GO:0016998 cell wall macromolecule catabolic process
GO:0031640 killing of cells of another organism
GO:0042742 defense response to bacterium
GO:0044659 viral release from host cell by cytolysis
Cellular Component
GO:0030430 host cell cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6p5w, PDBe:6p5w, PDBj:6p5w
PDBsum6p5w
PubMed31465221
UniProtD9IEF7;
Q96GG9|DCNL1_HUMAN DCN1-like protein 1 (Gene Name=DCUN1D1)

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