Structure of PDB 2gjm Chain A Binding Site BS02

Receptor Information
>2gjm Chain A (length=583) Species: 89462 (Bubalus bubalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKCDENSPYRTITGDCNNRRSPALGAANRALARWLPAEYEDGLALPFGWT
QRKTRNGFRVPLAREVSNKIVGYLDEEGVLDQNRSLLFMQWGQIVDHDLD
FAPETELGSNEHSKTQCEEYCIQGDNCFPIMFPKNDPKLKTQGKCMPFFR
AGFVCPTPPYQSLAREQINAVTSFLDASLVYGSEPSLASRLRNLSSPLGL
MAVNQEAWDHGLAYLPFNNKKPSPCEFINTTARVPCFLAGDFRASEQILL
ATAHTLLLREHNRLARELKKLNPHWNGEKLYQEARKILGAFIQIITFRDY
LPIVLGSEMQKWIPPYQGYNNSVDPRISNVFTFAFRFGHMEVPSTVSRLD
ENYQPWGPEAELPLHTLFFNTWRIIKDGGIDPLTRGLLAKKSKLMNQDKM
VTSELRNKLFQPTHKIHGFDLAAINLQRCRDHGMPGYNSWRGFCGLSQPK
TLKGLQTVLKNKILAKKLMDLYKTPDNIDIWIGGNAEPMVERGRVGPLLA
CLLGRQFQQIRDGDRFWWENPGVFTEKQRDSLQKFSFSRLICDNTHITKV
PLHAFQANNYPHDFVDCSTVDKLDLSPWASREN
Ligand information
Ligand IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain2gjm Chain A Residue 605 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2gjm Crystal structure of Buffalo lactoperoxidase at 2.75A resolution
Resolution2.75 Å
Binding residue
(original residue number in PDB)		M87 G90 Q91 D94 D98 F99 A100 E242 Q243 T329 F332 R333 G335 H336 L417 R424
Binding residue
(residue number reindexed from 1)		M89 G92 Q93 D96 D100 F101 A102 E246 Q247 T332 F335 R336 G338 H339 L421 R428
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q91 D94 H95 D96 T168 F170 D172 S174 R239 E242 H336
Catalytic site (residue number reindexed from 1) Q93 D96 H97 D98 T172 F174 D176 S178 R243 E246 H339
Enzyme Commision number 1.11.1.7: peroxidase.
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0020037 heme binding
Biological Process
GO:0006979 response to oxidative stress

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Molecular Function
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Biological Process
External links
PDB RCSB:2gjm, PDBe:2gjm, PDBj:2gjm
PDBsum2gjm
PubMed
UniProtA5JUY8|PERL_BUBBU Lactoperoxidase (Gene Name=LPO)

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