Structure of PDB 4mdk Chain A Binding Site BS01

Receptor Information
>4mdk Chain A (length=168) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSSQKALLLELKGLQEEPVEGFRVTLVDEGDLYNWEVAIFGPPNTYYEGG
YFKARLKFPIDYPYSPPAFRFLTKMWHPNIYETGDVCISILHPPSERWNP
TQNVRTILLSVISLLNEPNTFSPANVDASVMYRKWKESKGKDREYTDIIR
KQVLGTKVDAERDGVKVP
Ligand information
Ligand IDU94
InChIInChI=1S/C20H21Cl2NO6/c1-29-10-17(24)23-16(18(25)19(26)20(27)28)6-11-2-4-12(5-3-11)13-7-14(21)9-15(22)8-13/h2-5,7-9,16,18-19,25-26H,6,10H2,1H3,(H,23,24)(H,27,28)/t16-,18-,19+/m0/s1
InChIKeyNTCBTNCWNRCBGX-YTQUADARSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc2cc(c1ccc(cc1)CC(NC(=O)COC)C(O)C(O)C(=O)O)cc(Cl)c2
OpenEye OEToolkits 1.7.2COCC(=O)NC(Cc1ccc(cc1)c2cc(cc(c2)Cl)Cl)C(C(C(=O)O)O)O
OpenEye OEToolkits 1.7.2COCC(=O)N[C@@H](Cc1ccc(cc1)c2cc(cc(c2)Cl)Cl)[C@@H]([C@H](C(=O)O)O)O
CACTVS 3.370COCC(=O)N[CH](Cc1ccc(cc1)c2cc(Cl)cc(Cl)c2)[CH](O)[CH](O)C(O)=O
CACTVS 3.370COCC(=O)N[C@@H](Cc1ccc(cc1)c2cc(Cl)cc(Cl)c2)[C@H](O)[C@@H](O)C(O)=O
FormulaC20 H21 Cl2 N O6
Name4,5-dideoxy-5-(3',5'-dichlorobiphenyl-4-yl)-4-[(methoxyacetyl)amino]-L-arabinonic acid
ChEMBLCHEMBL1738913
DrugBank
ZINCZINC000066166106
PDB chain4mdk Chain A Residue 201 [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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PDB4mdk E2 enzyme inhibition by stabilization of a low-affinity interface with ubiquitin.
Resolution2.6095 Å
Binding residue
(original residue number in PDB)		P48 T51 Y52 Y53 F58 L131 N132 W151 Y161
Binding residue
(residue number reindexed from 1)		P42 T45 Y46 Y47 F52 L115 N116 W135 Y145
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C93
Catalytic site (residue number reindexed from 1) C87
Enzyme Commision number 2.3.2.23: E2 ubiquitin-conjugating enzyme.
2.3.2.24: (E3-independent) E2 ubiquitin-conjugating enzyme.
External links
PDB RCSB:4mdk, PDBe:4mdk, PDBj:4mdk
PDBsum4mdk
PubMed24316736
UniProtP49427|UB2R1_HUMAN Ubiquitin-conjugating enzyme E2 R1 (Gene Name=CDC34)

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