Structure of PDB 4nap Chain B Binding Site BS01

Receptor Information

>4nap Chain B (length=309) Species: 207559 (Oleidesulfovibrio alaskensis G20)

QPVTLNYANFPPASTFPCIQMEQWAHEVRTRTRGKVDVLTYPGGTLLGAR
NMLRGVMSGQADIGCISLAYHPGVFPVMSVFELPLGFTSAEAASSVLWEL
YSGLRPAELERVKVLTMFTSAPSHFMTVTPVRSLRDLQGMEIRGAGTLSA
ILEKLGATPVSMPMPEVPEAVQKGIIKGLFTSLDVMKDMNFAEMTGHVTR
ADQAVYPFAVIMNREAWERLSPDVQQVLDGLAAEHAAWTGRYLDAHVQDS
MRWAEEKHGVQVHTLPEEDIAAMRRSVQPLFDAWAQRAADKGADPDAVMR
TVDALKAQY

Ligand information

• Ligand ID: DTR
• InChI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
• InChIKey: QIVBCDIJIAJPQS-SECBINFHSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)C(N)Cc2c1ccccc1nc2
  OpenEye OEToolkits 1.5.0: c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
  CACTVS 3.341: N[CH](Cc1c[nH]c2ccccc12)C(O)=O
  CACTVS 3.341: N[C@H](Cc1c[nH]c2ccccc12)C(O)=O
  OpenEye OEToolkits 1.5.0: c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N
• Formula: C11 H12 N2 O2
• Name: D-TRYPTOPHAN
• ChEMBL: CHEMBL292303
• DrugBank: DB03225
• ZINC: ZINC000000083317
• PDB chain: 4nap Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4nap Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): P41 F46 P47 S97 Y100 R173 M194 T211 Y236 F238
• Binding residue (residue number reindexed from 1): P11 F16 P17 S67 Y70 R143 M164 T181 Y206 F208
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0055085 transmembrane transport

Cellular Component

• GO:0042597 periplasmic space

External links

• PDB: RCSB:4nap, PDBe:4nap, PDBj:4nap
• PDBsum: 4nap
• PubMed: 25540822
• UniProt: Q315G1|DCTP2_OLEA2 Solute-binding protein Dde_0634 (Gene Name=Dde_0634)