Structure of PDB 6tg3 Chain C Binding Site BS01

Receptor Information

>6tg3 Chain C (length=323) Species: 358 (Agrobacterium tumefaciens)

DVVIASSGGGWQEAQDKALWAPAAKALNITYTQDTFQNWAEARAQVESGS
VTWDIIQIGIADEPQAKAAGVLEKLDPDIVNKADFPPGSVTDSFVANSNY
STLIAWNKKTYGDNGPKSMADFFDVKKFPGKRALWNQPIGMIEAAALALG
TPRDKVYEFLSTEEGRKAAIAKLTELAPSVSVWWESGAQAAQLIKDGEVD
MIITWGGRVQGAINDGANFAYTFNDAQLGTDGYAIVKGAPHRDAAMRFLK
EMSKAEYQKDLPNSFATAPANMKAYDLAKYTPEKMATMASAPENVAVQYS
VDPNFWAKHAKWASEAYDNVRLS

Ligand information

• Ligand ID: N7T
• InChI: InChI=1S/C11H19NO9/c13-4-7(15)10(19)9(18)6(14)3-12-5(11(20)21)1-2-8(16)17/h5,7,9-10,12-13,15,18-19H,1-4H2,(H,16,17)(H,20,21)/t5-,7+,9+,10+/m0/s1
• InChIKey: PUFNBARRTADWAC-AJGMQJJTSA-N
• SMILES:
  CACTVS 3.385: OC[CH](O)[CH](O)[CH](O)C(=O)CN[CH](CCC(O)=O)C(O)=O
  CACTVS 3.385: OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CN[C@@H](CCC(O)=O)C(O)=O
  OpenEye OEToolkits 2.0.7: C(CC(=O)O)C(C(=O)O)NCC(=O)C(C(C(CO)O)O)O
  OpenEye OEToolkits 2.0.7: C(CC(=O)O)[C@@H](C(=O)O)NCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O
• Formula: C11 H19 N O9
• Name: (2~{S})-2-[[(3~{S},4~{R},5~{R})-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexyl]amino]pentanedioic acid
• ZINC: ZINC000079036671
• PDB chain: 6tg3 Chain C Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6tg3 Import pathways of the mannityl-opines into the bacterial pathogen Agrobacterium tumefaciens: structural, affinity and in vivo approaches.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): S37 W41 F66 Q67 Q87 S128 Y130 W235 R238 D261 T297
• Binding residue (residue number reindexed from 1): S7 W11 F36 Q37 Q57 S98 Y100 W205 R208 D231 T267
• Annotation score: 1
• Binding affinity: MOAD: Kd=10815nM

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

Cellular Component

• GO:0042597 periplasmic space

External links

• PDB: RCSB:6tg3, PDBe:6tg3, PDBj:6tg3
• PDBsum: 6tg3
• PubMed: 31922182
• UniProt: Q44384