Structure of PDB 2e3x Chain A Binding Site BS06

Receptor Information
>2e3x Chain A (length=416) Species: 343250 (Daboia siamensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFNKIFIELVIIVDHSMAKKCNSTATNTKIYEIVNSANEIFNPLNIHVTL
IGVEFWCDRDLINVTSSADETLNSFGEWRASDLMTRKSHDNALLFTDMRF
DLNTLGITFLAGMCQAYRSVGIVQEQGNRNFKTAVIMAHELSHNLGMYHD
GKNCICNDSSCVMSPVLSDQPSKLFSNCSIHDYQRYLTRYKPKCIFNPPL
RKDIVSPPVCGNEIWEEGEECDCGSPANCQNPCCDAATCKLKPGAECGNG
LCCYQCKIKTAGTVCRRARDECDVPEHCTGQSAECPRDQLQQNGKPCQNN
RGYCYNGDCPIMRNQCISLFGSRANVAKDSCFQENLKGSYYGYCRKENGR
KIPCAPQDVKCGRLFCLNNSPRNKNPCNMHYSCMDQHKGMVDPGTKCEDG
KVCNNKRQCVDVNTAY
Ligand information
Ligand IDGM6
InChIInChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
InChIKeyNITYDPDXAAFEIT-DYVFJYSZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NO)CC(C(=O)NC(C(=O)NC)Cc2c1ccccc1nc2)CC(C)C
OpenEye OEToolkits 1.5.0CC(C)CC(CC(=O)NO)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC
CACTVS 3.341CNC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH](CC(C)C)CC(=O)NO
OpenEye OEToolkits 1.5.0CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)NC
CACTVS 3.341CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO
FormulaC20 H28 N4 O4
Name3-(N-HYDROXYCARBOXAMIDO)-2-ISOBUTYLPROPANOYL-TRP-METHYLAMIDE;
GM6001
ChEMBLCHEMBL19611
DrugBankDB02255
ZINCZINC000003780014
PDB chain2e3x Chain A Residue 507 [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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PDB2e3x Crystal structure of RVV-X: an example of evolutionary gain of specificity by ADAM proteinases.
Resolution2.91 Å
Binding residue
(original residue number in PDB)		N109 T110 L111 H145 E146 H149 H155 P171 V172 L173
Binding residue
(residue number reindexed from 1)		N103 T104 L105 H139 E140 H143 H149 P165 V166 L167
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.24.58: russellysin.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008237 metallopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2e3x, PDBe:2e3x, PDBj:2e3x
PDBsum2e3x
PubMed18060879
UniProtQ7LZ61|VM3CX_DABSI Coagulation factor X-activating enzyme heavy chain

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