Structure of PDB 1sdq Chain A Binding Site BS01

Receptor Information

>1sdq Chain A (length=294) Species: 4932 (Saccharomyces cerevisiae)

TTPLVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLA
WHTSGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFP
WISSGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKD
ADYVRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGPWGAANNVFTN
EFYLNLLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKE
YANDQDKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL

Ligand information

• Ligand ID: FMI
• InChI: InChI=1S/C34H38N4O5.Fe/c1-7-20-17(3)24-14-29-33(43)34(6,8-2)30(38-29)16-25-19(5)22(10-12-32(41)42)28(37-25)15-27-21(9-11-31(39)40)18(4)23(36-27)13-26(20)35-24;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42,43);/q;+4/p-2/t34-;/m1./s1
• InChIKey: RRFOXEHBNIETRO-MDYNBEAQSA-L
• SMILES:
  CACTVS 3.341: CCC1=C(C)C2=CC3=[N+]4C(=Cc5n6c(C=C7N8C(=CC1=[N+]2[Fe]468)C(=C7CCC(O)=O)C)c(CCC(O)=O)c5C)[C@@](C)(CC)C3=O
  ACDLabs 10.04: O=C(O)CCC=1C2=Cc4c(c(c3C=C8[N+]6=C(C=C7[N+]5=C(C=C(C=1C)N2[Fe]56n34)C(=C7C)CC)C(=O)C8(C)CC)C)CCC(=O)O
  OpenEye OEToolkits 1.5.0: CCC1=C(c2cc3[n+]4c(cc5c(c(c6n5[Fe]47[n+]2c1cc8n7c(c6)c(c8C)CCC(=O)O)CCC(=O)O)C)C(C3=O)(C)CC)C
  OpenEye OEToolkits 1.5.0: CCC1=C(c2cc3[n+]4c(cc5c(c(c6n5[Fe@@]47[n+]2c1cc8n7c(c6)c(c8C)CCC(=O)O)CCC(=O)O)C)[C@@](C3=O)(C)CC)C
  CACTVS 3.341: CCC1=C(C)C2=CC3=[N+]4C(=Cc5n6c(C=C7N8C(=CC1=[N+]2[Fe]468)C(=C7CCC(O)=O)C)c(CCC(O)=O)c5C)[C](C)(CC)C3=O
• Formula: C34 H36 Fe N4 O5
• Name: FE-(4-MESOPORPHYRINONE)-R-ISOMER
• PDB chain: 1sdq Chain A Residue 296

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1sdq Crystal structures of resting (Fe3+), reduced (Fe2+) and NO-bound states of mesopone cytochrome c peroxidase (MpCcP) (R-isomer)
• Resolution: 1.69 Å
• Binding residue (original residue number in PDB): P44 V45 V47 W51 P145 L171 M172 H175 K179 T180 H181 N184 S185 W191 L232
• Binding residue (residue number reindexed from 1): P44 V45 V47 W51 P145 L171 M172 H175 K179 T180 H181 N184 S185 W191 L232
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R48 H52 H175 W191 D235
• Catalytic site (residue number reindexed from 1): R48 H52 H175 W191 D235
• Enzyme Commision number: 1.11.1.5: cytochrome-c peroxidase.

Gene Ontology

Molecular Function

• GO:0004601 peroxidase activity
• GO:0020037 heme binding

Biological Process

• GO:0006979 response to oxidative stress
• GO:0034599 cellular response to oxidative stress

External links

• PDB: RCSB:1sdq, PDBe:1sdq, PDBj:1sdq
• PDBsum: 1sdq
• UniProt: P00431|CCPR_YEAST Cytochrome c peroxidase, mitochondrial (Gene Name=CCP1)