Structure of PDB 3rz3 Chain B Binding Site BS01

Receptor Information
>3rz3 Chain B (length=164) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPSSQKALLLELKGLQEEPVEGFRVTLVDEGDLYNWEVAIFGPPNTYYEG
GYFKARLKFPIDYPYSPPAFRFLTKMWHPNIYETGDVCISILERWNPTQN
VRTILLSVISLLNEPNTFSPANVDASVMYRKWKESKGKDREYTDIIRKQV
LGTKVDAERDGVKV
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 chain3rz3 Chain B Residue 1 [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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PDB3rz3 An allosteric inhibitor of the human cdc34 ubiquitin conjugating enzyme
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I45 P48 N50 T51 Y52 Y53 F58 I128 L131
Binding residue
(residue number reindexed from 1)		I40 P43 N45 T46 Y47 Y48 F53 I109 L112
Annotation score1
Binding affinityMOAD: ic50=1.72uM
Enzymatic activity
Catalytic site (original residue number in PDB) C93
Catalytic site (residue number reindexed from 1) C88
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:3rz3, PDBe:3rz3, PDBj:3rz3
PDBsum3rz3
PubMed21683433
UniProtP49427|UB2R1_HUMAN Ubiquitin-conjugating enzyme E2 R1 (Gene Name=CDC34)

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