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Structure of PDB 4q3q Chain D Binding Site BS03

Receptor Information >4q3q Chain D (length=330) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] LLYTSANFLGIPTNRGQPKIGTYQGPELIRKSNFFQLVAEDGIQLTDCGD IIPVELNEAEDPQRFGMKWSRSFSLTTLRIAERVEELMKQSTPLVIVGGD HSMATGTILGHAEAKPDLCVLWIDAHGDINTPLNSASGNMHGMPLSFLVK ELQDQIPWLDDFEGIKPCLNASNIAYIGLRDLDAHETHDIRKHGIAYFTM LDVDRMGIEAVIKEALLAVNPRLEKAIHLSFDIDALDPLVAPSTGTAVPG GLTLREGLRICEEVSATGKLSVVELAELNPLLGSQEDVLKTQSSAVHILR ACLGHCRSGHLPFKVRNLTDQGIMSRAAHM

Ligand information Ligand ID ABH InChI InChI=1S/C6H15BNO5/c8-5(6(9)10)3-1-2-4-7(11,12)13/h5,11-13H,1-4,8H2,(H,9,10)/q-1/t5-/m0/s1 InChIKey BLVGFZFOWWBCCZ-YFKPBYRVSA-N SMILES Software SMILES CACTVS 3.341 N[C@@H](CCCC[B-](O)(O)O)C(O)=O ACDLabs 10.04 O=C(O)C(N)CCCC[B-](O)(O)O OpenEye OEToolkits 1.5.0 [B-](CCCCC(C(=O)O)N)(O)(O)O OpenEye OEToolkits 1.5.0 [B-](CCCC[C@@H](C(=O)O)N)(O)(O)O CACTVS 3.341 N[CH](CCCC[B-](O)(O)O)C(O)=O Formula C6 H15 B N O5 Name 2(S)-AMINO-6-BORONOHEXANOIC ACID ChEMBL DrugBank DB01983 ZINC ZINC000169748469 PDB chain 4q3q Chain D Residue 403 [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 4q3q Crystal Structure of Schistosoma mansoni Arginase, a Potential Drug Target for the Treatment of Schistosomiasis. Resolution 2.001 Å Binding residue (original residue number in PDB) D154 H156 D158 N160 S167 H171 D213 D262 E307 Binding residue (residue number reindexed from 1) D124 H126 D128 N130 S137 H141 D183 D232 E277 Annotation score 2 Binding affinity MOAD: Kd=1.3uM

Enzymatic activity Catalytic site (original residue number in PDB) H131 D154 H156 D158 H171 D262 D264 E307 Catalytic site (residue number reindexed from 1) H101 D124 H126 D128 H141 D232 D234 E277 Enzyme Commision number 3.5.3.1: arginase.

Gene Ontology Molecular Function GO:0004053 arginase activity GO:0016787 hydrolase activity GO:0016813 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amidines GO:0030145 manganese ion binding GO:0046872 metal ion binding

	Biological Process
GO:0000050	urea cycle
GO:0006525	arginine metabolic process
GO:0019547	arginine catabolic process to ornithine

	Cellular Component
GO:0005634	nucleus
GO:0005737	cytoplasm
GO:0005829	cytosol

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