Structure of PDB 2erp Chain B Binding Site BS04

Receptor Information
>2erp Chain B (length=426) Species: 8730 (Crotalus atrox) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNLTPEQQRYLNAKKYVKLFLVADYIMYLKYGRNLTAVRTRMYDIVNVIT
PIYHRMNIHVALVGLEIWSNTDKIIVQSSADVTLDLFAKWRATDLLSRKS
HDNAQLLTGINFNGPTAGLGYLGGICNTMYSAGIVQDHSKIHHLVAIAMA
HEMGHNLGMDHDKDTCTCGTRPCVMAGALSCEASFLFSDCSQKDHREFLI
KNMPQCILKKPLKTDVVSPAVCGNYFVEVGEECDCGSPRTCRDPCCDATT
CKLRQGAQCAEGLCCDQCRFKGAGTECRAAKDECDMADVCTGRSAECTDR
FQRNGQPCKNNNGYCYNGKCPIMADQCIALFGPGATVSQDACFQFNREGN
HYGYCRKEQNTKIACEPQDVKCGRLYCFPNSPENKNPCNIYYSPNDEDKG
MVLPGTKCADRKACSNGQCVDVTTPY
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 chain2erp Chain B Residue 1001 [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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PDB2erp Crystal structures of VAP1 reveal ADAMs' MDC domain architecture and its unique C-shaped scaffold
Resolution2.95 Å
Binding residue
(original residue number in PDB)		P299 T300 A301 G302 A332 H335 H339 H345 G361 L363
Binding residue
(residue number reindexed from 1)		P115 T116 A117 G118 A148 H151 H155 H161 G177 L179
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.24.-
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008237 metallopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:2erp, PDBe:2erp, PDBj:2erp
PDBsum2erp
PubMed16688218
UniProtQ9DGB9|VM3V1_CROAT Zinc metalloproteinase-disintegrin-like VAP1

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