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Structure of PDB 2w0d Chain D Binding Site BS06

Receptor Information >2w0d Chain D (length=159) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] MGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINT GMADILVVFARGAHGDFHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWT THSGGTNLFLTAVHAIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADD IRGIQSLYG

Ligand information Ligand ID CGS InChI InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1 InChIKey BSIZUMJRKYHEBR-QGZVFWFLSA-N SMILES Software SMILES CACTVS 3.341 COc1ccc(cc1)[S](=O)(=O)N(Cc2cccnc2)[C@H](C(C)C)C(=O)NO OpenEye OEToolkits 1.5.0 CC(C)C(C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c2ccc(cc2)OC CACTVS 3.341 COc1ccc(cc1)[S](=O)(=O)N(Cc2cccnc2)[CH](C(C)C)C(=O)NO ACDLabs 10.04 O=C(NO)C(N(S(=O)(=O)c1ccc(OC)cc1)Cc2cccnc2)C(C)C OpenEye OEToolkits 1.5.0 CC(C)[C@H](C(=O)NO)[N@@](Cc1cccnc1)S(=O)(=O)c2ccc(cc2)OC Formula C18 H23 N3 O5 S Name N-HYDROXY-2(R)-[[(4-METHOXYPHENYL)SULFONYL](3-PICOLYL)AMINO]-3-METHYLBUTANAMIDE HYDROCHLORIDE; CGS-27023A ChEMBL CHEMBL267178 DrugBank DB07556 ZINC PDB chain 2w0d Chain D Residue 1273 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 2w0d Does a Fast Nuclear Magnetic Resonance Spectroscopy- and X-Ray Crystallography Hybrid Approach Provide Reliable Structural Information of Ligand-Protein Complexes? a Case Study of Metalloproteinases. Resolution 2.0 Å Binding residue (original residue number in PDB) I180 L181 A182 T215 H218 H222 H228 P238 Y240 Binding residue (residue number reindexed from 1) I76 L77 A78 T111 H114 H118 H124 P134 Y136 Annotation score 1 Binding affinity MOAD: ic50~2nM

Enzymatic activity Catalytic site (original residue number in PDB) H218 A219 H222 H228 Catalytic site (residue number reindexed from 1) H114 A115 H118 H124 Enzyme Commision number 3.4.24.65: macrophage elastase.

Gene Ontology Molecular Function GO:0004222 metalloendopeptidase activity GO:0008237 metallopeptidase activity GO:0008270 zinc ion binding

	Biological Process
GO:0006508	proteolysis

	Cellular Component
GO:0031012	extracellular matrix

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