Structure of PDB 8q23 Chain A Binding Site BS02

Receptor Information

>8q23 Chain A (length=393) Species: 9606 (Homo sapiens)

GPAKTMEEASKRSYQFWDTQPVPKLGEVVNTHGPVEPDKDNIRQEPYTLP
QGFTWDALDLGDRGVLKELYTLLNENYVEDDDNMFRFDYSPEFLLWALRP
PGWLPQWHCGVRVVSSRKLVGFISAIPANIHIYDTEKKMVEINFLCVHKK
LRSKRVAPVLIREITRRVHLEGIFQAVYTAGVVLPKPVGTCRYWHRSLNP
RKLIEVKFSHLSRNMTMQRTMKLYRLPETPKTAGLRPMETKDIPVVHQLL
TRYLKQFHLTPVMSQEEVEHWFYPQENIIDTFVVENANGEVTDFLSFYTL
PSTIMNHPTHKSLKAAYSFYNVHTQTPLLDLMSDALVLAKMKGFDVFNAL
DLMENKTFLEKLKFGIGDGNLQYYLYNWKCPSMGAEKVGLVLQ

Ligand information

• Ligand ID: MYA
• InChI: InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1
• InChIKey: DUAFKXOFBZQTQE-QSGBVPJFSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
  ACDLabs 12.01: O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCCCCCCCC
  CACTVS 3.385: CCCCCCCCCCCCCC(=O)SCCNC(=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
  OpenEye OEToolkits 2.0.7: CCCCCCCCCCCCCC(=O)SCCNC(=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
  CACTVS 3.385: CCCCCCCCCCCCCC(=O)SCCNC(=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
• Formula: C35 H62 N7 O17 P3 S
• Name: TETRADECANOYL-COA;
  MYRISTOYL-COA
• DrugBank: DB02180
• ZINC: ZINC000195445287
• PDB chain: 8q23 Chain A Residue 703

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8q23 HsNMT1 in complex with both MyrCoA and Ac-D-ORN-SFSKPR inhibitor peptide
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): Y117 Q118 F119 W120 Y180 V181 I245 L248 C249 V250 R255 S256 R258 A260 P261 T268 F277 Y281 T282 L287 Y479
• Binding residue (residue number reindexed from 1): Y14 Q15 F16 W17 Y77 V78 I142 L145 C146 V147 R152 S153 R155 A157 P158 T165 F174 Y178 T179 L184 Y376
• Annotation score: 4

External links

• PDB: RCSB:8q23, PDBe:8q23, PDBj:8q23
• PDBsum: 8q23
• UniProt: P30419|NMT1_HUMAN Glycylpeptide N-tetradecanoyltransferase 1 (Gene Name=NMT1)