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Structure of PDB 2cli Chain A Binding Site BS01

Receptor Information >2cli Chain A (length=258) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] MERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALEL GVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLL MYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAP IFICPPNADDDLLRQVASYGRGYTYLLSRSGVTGHLIEKLKEYHAAPALQ GFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVS AMKAASRA

Ligand information Ligand ID F9F InChI InChI=1S/C9H11F3NO7PS/c10-9(11,12)20-7-1-3-8(4-2-7)22(17,18)13-5-6-19-21(14,15)16/h1-4,13H,5-6H2,(H2,14,15,16) InChIKey JDDKDMFCTOZVCJ-UHFFFAOYSA-N SMILES Software SMILES CACTVS 3.341 O[P](O)(=O)OCCN[S](=O)(=O)c1ccc(OC(F)(F)F)cc1 ACDLabs 10.04 FC(F)(F)Oc1ccc(cc1)S(=O)(=O)NCCOP(=O)(O)O OpenEye OEToolkits 1.5.0 c1cc(ccc1OC(F)(F)F)S(=O)(=O)NCCOP(=O)(O)O Formula C9 H11 F3 N O7 P S Name 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE; N-(4'-TRIFLUOROMETHOXYBENZENESULFONYL)-2-AMINO-1-ETHYLPHOSPHATE, F9 ChEMBL DrugBank DB07748 ZINC ZINC000016051904 PDB chain 2cli Chain A Residue 1269 [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 2cli Synthesis and Characterization of Allosteric Probes of Substrate Channeling in the Tryptophan Synthase Bienzyme Complex. Resolution 1.7 Å Binding residue (original residue number in PDB) F22 L100 L127 A129 I153 Y175 T183 G184 F212 G234 S235 Binding residue (residue number reindexed from 1) F22 L100 L127 A129 I153 Y175 T183 G184 F202 G224 S225 Annotation score 1 Binding affinity MOAD: Kd=50uM PDBbind-CN: -logKd/Ki=4.30,Kd=50uM

Enzymatic activity Catalytic site (original residue number in PDB) E49 D60 Y175 Catalytic site (residue number reindexed from 1) E49 D60 Y175 Enzyme Commision number 4.2.1.20: tryptophan synthase.

Gene Ontology Molecular Function GO:0004834 tryptophan synthase activity GO:0005515 protein binding GO:0016829 lyase activity

	Biological Process
GO:0000162	tryptophan biosynthetic process
GO:0006568	tryptophan metabolic process

	Cellular Component
GO:0005829	cytosol

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