Structure of PDB 2wuu Chain A Binding Site BS01

Receptor Information

>2wuu Chain A (length=402) Species: 5661 (Leishmania donovani)

AHAFWSTQPVPQTEDETEKIVFAGPMDEPKTVADIPEEPYPIASTFEWWT
PNMEAADDIHAIYELLRDNYVESMFRFNYSEEFLQWALCPPSYIPDWHVA
VRRKADKKLLAFIAGVPVTLRMGTPKYMKVKAQEKGQEEEAAKYDAPRHI
CEINFLCVHKQLREKRLAPILIKEVTRRVNRTNVWQAVYTAGVLLPTPYA
SGQYFHRSLNPEKLVEIRFSGIPAQYQKFQNPMAMLKRNYQLPNAPKNSG
LREMKPSDVPQVRRILMNYLDNFDVGPVFSDAEISHYLLPRDGVVFTYVV
ENDKKVTDFFSFYRIPSTVIILNAAYVHYYAATSMPLHQLILDLLIVAHS
RGFDVCNMVEILDNRSFVEQLKFGAGDGHLRYYFYNWAYPKIKPSQVALV
ML

Ligand information

• Ligand ID: NHW
• InChI: InChI=1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(44)21-64-19-18-38-27(45)16-17-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-20-26-30(59-61(49,50)51)29(46)35(58-26)43-24-42-28-32(37)40-23-41-33(28)43/h23-24,26,29-31,35,46-47H,4-22H2,1-3H3,(H,38,45)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4/t26-,29-,30-,31+,35-/m1/s1
• InChIKey: JKWHUJMJVNMKEF-UOCZADIYSA-J
• SMILES:
  CACTVS 3.370: CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
  ACDLabs 12.01: O=C(CCCCCCCCCCCCC)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
  CACTVS 3.370: CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
  OpenEye OEToolkits 1.7.6: CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
  OpenEye OEToolkits 1.7.6: CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
• Formula: C36 H64 N7 O17 P3 S
• Name: 2-oxopentadecyl-CoA
• PDB chain: 2wuu Chain A Residue 1422

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2wuu N-Myristoyltransferase from Leishmania Donovani: Structural and Functional Characterisation of a Potential Drug Target for Visceral Leishmaniasis.
• Resolution: 1.42 Å
• Binding residue (original residue number in PDB): H12 A13 F14 W15 Y80 V81 I166 N167 L169 C170 V171 R176 E177 R179 L180 A181 P182 I185 T189 V192 W198 A200 Y202 T203 A204 L208 Y404
• Binding residue (residue number reindexed from 1): H2 A3 F4 W5 Y70 V71 I153 N154 L156 C157 V158 R163 E164 R166 L167 A168 P169 I172 T176 V179 W185 A187 Y189 T190 A191 L195 Y385
• Annotation score: 4
• Binding affinity: MOAD: ic50=68.7nM
  PDBbind-CN: -logKd/Ki=7.16,IC50=68.7nM

Enzymatic activity

• Catalytic site (original residue number in PDB): N167 F168 L169 T203 L421
• Catalytic site (residue number reindexed from 1): N154 F155 L156 T190 L402
• Enzyme Commision number: 2.3.1.97: glycylpeptide N-tetradecanoyltransferase.

Gene Ontology

Molecular Function

• GO:0004379 glycylpeptide N-tetradecanoyltransferase activity
• GO:0016746 acyltransferase activity

Biological Process

• GO:0006499 N-terminal protein myristoylation
• GO:0018008 N-terminal peptidyl-glycine N-myristoylation

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:2wuu, PDBe:2wuu, PDBj:2wuu
• PDBsum: 2wuu
• PubMed: 20036251
• UniProt: D0AB09