Structure of PDB 7cb8 Chain A Binding Site BS01

Receptor Information

>7cb8 Chain A (length=394) Species: 216594 (Mycobacterium marinum M)

RPSDAWPRHSAERRPWAQTQRGGTRADRTLRSVTVSLPPYIAKVDANIDA
DIAVKLEDAMSEISRLDSTHLAGLSTLLLRTESVASSKIERVEASVDDYA
RALHGGRGNSSAVSMVAATTALKEMIASVNRDAPIQMTAILRAHEALMRE
DPTEGQHAGQVRTVQNWIGGSDYSPRNALYVPPPPDTVHAYMDDLIEFAN
RTDIPVLIQAAIAHAQFESIHPFTDGNGRIGRALINTVLRRRGATTRLVV
PLASALVAHRERYFGALNTYRAGDLRPLIVTFANSSRTAAAESRITAERL
AEIPVEWRNMVGPIRRHSATDKLLLLLPSTPIVSSDDVASLIDAPRSSVF
AAIKRLHDTGVLRPLTNRRDQVWGASLVLDELDDLGHRIERASA

Ligand information

• Ligand ID: CDP
• InChI: InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
• InChIKey: ZWIADYZPOWUWEW-XVFCMESISA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
  CACTVS 3.341: NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O
  ACDLabs 10.04: O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
  OpenEye OEToolkits 1.5.0: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O)(O)O)O)O
  CACTVS 3.341: NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O
• Formula: C9 H15 N3 O11 P2
• Name: CYTIDINE-5'-DIPHOSPHATE
• ChEMBL: CHEMBL425252
• DrugBank: DB04555
• ZINC: ZINC000008215624
• PDB chain: 7cb8 Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7cb8 Structure of of a FIC-domain protein from Mycobacterium marinum
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): E94 E222 H225 D229 G230 N231 G232 F268 L271 R275
• Binding residue (residue number reindexed from 1): E90 E218 H221 D225 G226 N227 G228 F264 L267 R271
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0005524 ATP binding
• GO:0070733 AMPylase activity

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:7cb8, PDBe:7cb8, PDBj:7cb8
• PDBsum: 7cb8
• UniProt: B2HP08