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Structure of PDB 1zap Chain A Binding Site BS01

Receptor Information >1zap Chain A (length=341) Species: 5476 (Candida albicans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] QAVPVTLHNEQVTYAADITVGSNNQKLNVIVDTGSSDLWVPDVNIDCQVT YSDQTADFCKQKGTYDPSGSSASQDLNTPFSIGYGDGSSSQGTLYKDTVG FGGVSIKNQVLADVDSTSIDQGILGVGYKTNEAGGSYDNVPVTLKKQGVI AKNAYSLYLNSPDSATGQIIFGGVDNAKYSGSLIALPVTSDRELRISLGS VEVSGKTINTDNVDVLLDSGTTITYLQQDLADQIIKAFNGKLTQDSNGNS YEVDCNLSGDVVFNFSKNAKISVPASDFAASTQGDDGQPYDKCQLLFDVN KANILGDNFLRSAYIVYDLDDNEISIAQVKYTSASSTSALT

Ligand information Ligand ID A70 InChI InChI=1S/C42H70N6O5/c1-6-8-20-36(40(51)44-35(28-32-16-12-10-13-17-32)38(49)30-34(31(3)4)39(50)43-21-9-7-2)47-26-27-48(42(53)46-24-22-45(5)23-25-46)37(41(47)52)29-33-18-14-11-15-19-33/h11,14-15,18-19,31-32,34-38,49H,6-10,12-13,16-17,20-30H2,1-5H3,(H,43,50)(H,44,51)/t34-,35-,36-,37+,38-/m0/s1 InChIKey NGCGSAFHWCZMPV-AKHKZFQHSA-N SMILES Software SMILES ACDLabs 10.04 O=C(N1CCN(C)CC1)N3C(C(=O)N(C(C(=O)NC(CC2CCCCC2)C(O)CC(C(=O)NCCCC)C(C)C)CCCC)CC3)Cc4ccccc4 CACTVS 3.341 CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N2CCN([C@H](Cc3ccccc3)C2=O)C(=O)N4CCN(C)CC4)C(C)C OpenEye OEToolkits 1.5.0 CCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](C[C@@H](C(C)C)C(=O)NCCCC)O)N2CCN([C@@H](C2=O)Cc3ccccc3)C(=O)N4CCN(CC4)C CACTVS 3.341 CCCCNC(=O)[CH](C[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](CCCC)N2CCN([CH](Cc3ccccc3)C2=O)C(=O)N4CCN(C)CC4)C(C)C OpenEye OEToolkits 1.5.0 CCCCC(C(=O)NC(CC1CCCCC1)C(CC(C(C)C)C(=O)NCCCC)O)N2CCN(C(C2=O)Cc3ccccc3)C(=O)N4CCN(CC4)C Formula C42 H70 N6 O5 Name N-ethyl-N-[(4-methylpiperazin-1-yl)carbonyl]-D-phenylalanyl-N-[(1S,2S,4R)-4-(butylcarbamoyl)-1-(cyclohexylmethyl)-2-hyd roxy-5-methylhexyl]-L-norleucinamide; A70450 ChEMBL DrugBank ZINC ZINC000024716628 PDB chain 1zap Chain A Residue 500 [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 1zap Structure of a secreted aspartic protease from C. albicans complexed with a potent inhibitor: implications for the design of antifungal agents. Resolution 2.5 Å Binding residue (original residue number in PDB) V12 T13 D32 G34 Y84 G85 D86 I123 D218 G220 T221 T222 N301 I305 Binding residue (residue number reindexed from 1) V12 T13 D32 G34 Y84 G85 D86 I123 D218 G220 T221 T222 N300 I304 Annotation score 1 Binding affinity MOAD: Ki=0.17nM

Enzymatic activity Catalytic site (original residue number in PDB) D32 S35 D37 W39 Y84 D218 T221 Catalytic site (residue number reindexed from 1) D32 S35 D37 W39 Y84 D218 T221 Enzyme Commision number 3.4.23.24: candidapepsin.

Gene Ontology Molecular Function GO:0004190 aspartic-type endopeptidase activity GO:0046872 metal ion binding

	Biological Process
GO:0006508	proteolysis

	Cellular Component
GO:0005576	extracellular region

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