Structure of PDB 2dw0 Chain B Binding Site BS05

Receptor Information
>2dw0 Chain B (length=414) Species: 8730 (Crotalus atrox) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PFRFVELVLVVDKAMVTKNNGDLDKIKTRMYEIVNTVNEIYRYMYIHVAL
VGLEIWSNEDKITVKPEAGYTLNAFGEWRKTDLLTRKKHDNAQLLTAIDL
DRVIGLAYVGSMCHPKRSTGIIQDYSEINLVVAVIMAHEMGHNLGINHDS
GYCSCGDYACIMRPEISPEPSTFFSNCSYFECWDFIMNHNPECILNEPLG
TDIISPPVCGNELLEVGEECDCGTPENCQNECCDAATCKLKSGSQCGHGD
CCEQCKFSKSGTECRASMSECDPAEHCTGQSSECPADVFHKNGQPCLDNY
GYCYNGNCPIMYHQCYDLFGADVYEAEDSCFERNQKGNYYGYCRKENGNK
IPCAPEDVKCGRLYCKDNSPGQNNPCKMFYSNEDEHKGMVLPGTKCADGK
VCSNGHCVDVATAY
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 chain2dw0 Chain B Residue 901 [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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PDB2dw0 Crystal structures of catrocollastatin/VAP2B reveal a dynamic, modular architecture of ADAM/adamalysin/reprolysin family proteins
Resolution2.15 Å
Binding residue
(original residue number in PDB)		R297 V298 I299 G300 H333 E334 H337 H343 P359 E360 I361
Binding residue
(residue number reindexed from 1)		R102 V103 I104 G105 H138 E139 H142 H148 P164 E165 I166
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:2dw0, PDBe:2dw0, PDBj:2dw0
PDBsum2dw0
PubMed17485084
UniProtQ90282|VM3VB_CROAT Zinc metalloproteinase-disintegrin-like VAP2B

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