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Structure of PDB 1w1p Chain A Binding Site BS01

Receptor Information >1w1p Chain A (length=497) Species: 615 (Serratia marcescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] STRKAVIGYYFIPTNQINNYTETDTSVVPFPVSNITPAKAKQLTHINFSF LDINSNLECAWDPATNDAKARDVVNRLTALKAHNPSLRIMFSIGGWYYSN DLGVSHANYVNAVKTPASRAKFAQSCVRIMKDYGFDGVDIDWEYPQAAEV DGFIAALQEIRTLLNQQTITDGRQALPYQLTIAGAGGAFFLSRYYSKLAQ IVAPLDYINLMTYDLAGPWEKVTNHQAALFGDAAGPTFYNALREANLGWS WEELTRAFPSPFSLTVDAAVQQHLMMEGVPSAKIVMGVPFYGRAFKGVSG GNGGQYSSHSTPGEDPYPSTDYWLVGCEECVRDKDPRIASYRQLEQMLQG NYGYQRLWNDKTKTPYLYHAQNGLFVTYDDAESFKYKAKYIKQQQLGGVM FWHLGQDNRNGDLLAALDRYFNAADYDDSQLDMGTGLRYTGVGPGNLPIM TAPAYVPGTTYAQGALVSYQGYVWQTKWGYITSAPGSDSAWLKVGRV

Ligand information Ligand ID GIO InChI InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)/t5-/m0/s1 InChIKey OWOHLURDBZHNGG-YFKPBYRVSA-N SMILES Software SMILES CACTVS 3.341 O=C1CNC(=O)[C@@H]2CCCN12 OpenEye OEToolkits 1.5.0 C1CC2C(=O)NCC(=O)N2C1 OpenEye OEToolkits 1.5.0 C1C[C@H]2C(=O)NCC(=O)N2C1 CACTVS 3.341 O=C1CNC(=O)[CH]2CCCN12 ACDLabs 10.04 O=C1N2C(C(=O)NC1)CCC2 Formula C7 H10 N2 O2 Name CYCLO-(GLYCINE-L-PROLINE) INHIBITOR; (8AR)-HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE ChEMBL CHEMBL360216 DrugBank DB04541 ZINC ZINC000000402826 PDB chain 1w1p Chain A Residue 1518 [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 1w1p Structure-Based Exploration of Cyclic Dipeptide Chitinase Inhibitors Resolution 2.1 Å Binding residue (original residue number in PDB) Y10 F51 G96 W97 D142 E144 Y214 W403 Binding residue (residue number reindexed from 1) Y9 F50 G95 W96 D141 E143 Y213 W402 Annotation score 1 Binding affinity MOAD: ic50=5mM PDBbind-CN: -logKd/Ki=2.30,IC50=5.0mM

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:0004568 chitinase activity GO:0008061 chitin binding GO:0016798 hydrolase activity, acting on glycosyl bonds GO:0030246 carbohydrate binding

	Biological Process
GO:0005975	carbohydrate metabolic process
GO:0006032	chitin catabolic process

	Cellular Component
GO:0005576	extracellular region

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