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Structure of PDB 4z2i Chain A Binding Site BS02

Receptor Information >4z2i Chain A (length=498) Species: 615 (Serratia marcescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] STRKAVIGYYFIPTNQINNYTETDTSVVPFPVSNITPAKAKQLTHINFSF LDINSNLECAWDPATNDAKARDVVNRLTALKAHNPSLRIMFSIGGWYYSN DLGVSHANYVNAVKTPAARTKFAQSCVRIMKDYGFDGVDIDWEYPQAAEV DGFIAALQEIRTLLNQQTIADGRQALPYQLTIAGAGGAFFLSRYYSKLAQ IVAPLDYINLMTYDLAGPWEKITNHQAALFGDAAGPTFYNALREANLGWS WEELTRAFPSPFSLTVDAAVQQHLMMEGVPSAKIVMGVPFYGRAFKGVSG GNGGQYSSHSTPGEDPYPNADYWLVGCDECVRDKDPRIASYRQLEQMLQG NYGYQRLWNDKTKTPYLYHAQNGLFVTYDDAESFKYKAKYIKQQQLGGVM FWHLGQDNRNGDLLAALDRYFNAADYDDSQLDMGTGLRYTGVGPGNLPIM TAPAYVPGTTYAQGALVSYQGYVWQTKWGYITSAPGSDSAWLKVGRLA

Ligand information Ligand ID M6B InChI InChI=1S/C34H59N5O10/c1-12-17-45-26-21(5)25(47-31(42)38-16-14-15-37-29(35)39-30(41)36-11)22(6)28(40)46-23(13-2)34(10,44)27-20(4)24(48-32(7,8)49-27)19(3)18-33(26,9)43/h1,19-27,43-44H,13-18H2,2-11H3,(H,38,42)(H4,35,36,37,39,41)/t19-,20+,21+,22-,23-,24+,25+,26-,27-,33-,34-/m1/s1 InChIKey DJXCCVYRAMGGTR-CTVLDKPJSA-N SMILES Software SMILES OpenEye OEToolkits 1.9.2 CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C)OC(O2)(C)C)C)(C)O CACTVS 3.385 CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCNC(=N)NC(=O)NC)[CH](C)[CH](OCC#C)[C](C)(O)C[CH](C)[CH]2OC(C)(C)O[CH]([CH]2C)[C]1(C)O ACDLabs 12.01 CNC(N\C(=N)NCCCNC(OC2C(C)C(OC(C(C)(O)C1C(C)C(OC(O1)(C)C)C(C)CC(C(C2C)OCC#C)(O)C)CC)=O)=O)=O OpenEye OEToolkits 1.9.2 [H]/N=C(\NCCCNC(=O)O[C@H]1[C@@H]([C@H]([C@](C[C@H]([C@H]2[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]1C)CC)(C)O)OC(O2)(C)C)C)C)(C)O)OCC#C)C)/NC(=O)NC CACTVS 3.385 CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)O Formula C34 H59 N5 O10 Name (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {3-[N'-(methylcarbamoyl)carbamimidamido]propyl}carbamate ChEMBL DrugBank ZINC ZINC000263620355 PDB chain 4z2i Chain A Residue 502 [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 4z2i Creation of Customized Bioactivity within a 14-Membered Macrolide Scaffold: Design, Synthesis, and Biological Evaluation Using a Family-18 Chitinase Resolution 2.0 Å Binding residue (original residue number in PDB) W97 F190 F191 L216 W220 E221 Binding residue (residue number reindexed from 1) W96 F189 F190 L215 W219 E220 Annotation score 1 Binding affinity MOAD: ic50=0.036uM PDBbind-CN: -logKd/Ki=7.44,IC50=0.036uM

Enzymatic activity Catalytic site (original residue number in PDB) D140 D142 E144 Y214 Catalytic site (residue number reindexed from 1) D139 D141 E143 Y213 Enzyme Commision number 3.2.1.14: chitinase.

Gene Ontology Molecular Function GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds GO:0008061 chitin binding GO:0030246 carbohydrate binding

	Biological Process
GO:0005975	carbohydrate metabolic process

	Cellular Component
GO:0005576	extracellular region

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