Structure of PDB 8qc7 Chain B Binding Site BS01

Receptor Information

>8qc7 Chain B (length=280) Species: 562 (Escherichia coli)

RTQWPSPAKLNLFLYITGQRADGYHTLQTLFQFLDYGDTISIELRDDGDI
RLLTPVEGVEHEDNLIVRAARLLMKTAADSGRLPTGSGANISIDKRLPVG
GGLGGGSSNAATVLVALNHLWQCGLSMDELAEMGLTLGADVPVFVRGHAA
FAEGVGEILTPVDPPEKWYLVAHPGVSIPTPVIFKDPELPRNTPKRSIET
LLKCEFSNDCEVIARKRFREVDAVLSWLLEYAPSRLTGTGACVFAEFDTE
SEARQVLEQAPEWLNGFVAKGVNLSPLHRA

Ligand information

• Ligand ID: CDM
• InChI: InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/t7-,8-,10-,11-,12-,14+/m1/s1
• InChIKey: YFAUKWZNPVBCFF-XHIBXCGHSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(CO)(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)O)O
  CACTVS 3.341: C[C@](O)(CO)[C@H](O)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N
  CACTVS 3.341: C[C](O)(CO)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N
  ACDLabs 10.04: O=P(O)(OCC(O)C(O)(C)CO)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
  OpenEye OEToolkits 1.5.0: C[C@](CO)([C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)O
• Formula: C14 H25 N3 O14 P2
• Name: 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL
• ChEMBL: CHEMBL1231708
• DrugBank: DB03687
• ZINC: ZINC000008419042
• PDB chain: 8qc7 Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8qc7 New monoclinic EcIspE
• Resolution: 2.03 Å
• Binding residue (original residue number in PDB): N12 Y25 H26 F32 G139 A140 D141 V156 F185
• Binding residue (residue number reindexed from 1): N11 Y24 H25 F31 G138 A139 D140 V155 F184
• Annotation score: 4

External links

• PDB: RCSB:8qc7, PDBe:8qc7, PDBj:8qc7
• PDBsum: 8qc7
• UniProt: B7LXC3|ISPE_ECO8A 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase (Gene Name=ispE)