Structure of PDB 4bim Chain D Binding Site BS01

Receptor Information
>4bim Chain D (length=680) Species: 5141 (Neurospora crassa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDARQRLKEVEVDDNGQFMTTDFGGNIEEQFSLKAGGRGSTLLEDFIFRQ
KLQHFDHERIPERVVHARGAGAHGIFTSYGDWSNITAASFLGAKDKQTPV
FVRFSTVAGSRGSADTARDVHGFATRFYTDEGNFDIVGNNIPVFFIQDAI
RFPDLIHSVKPSPDNEVPQAATAHDSAWDFFSSQPSALHTLFWAMSGNGI
PRSYRHMDGFGIHTFRLVTEDGKSKLVKWHWKTKQGKAALVWEEAQVLAG
KNADFHRQDLWDAIESGNAPSWELAVQLIDEDKAQAYGFDLLDPTKFLPE
EFAPLQVLGEMTLNRNPMNYFAETEQISFQPGHIVRGVDFTEDPLLQGRL
YSYLDTQLNRHRGPNFEQLPINRPVSGVHNNHRDGQGQAWIHKNIHHYSP
SYLNKGYPAQANQTVGRGFFTTPGRTASGVLNRELSATFDDHYTQPRLFF
NSLTPVEQQFVINAIRFEASHVTNEQVKKNVLEQLNKISNDVAKRVAVAL
GLEAPQPDPTYYHNNVTRGVSIFNESLPTIATLRVGVLSTTKGGSLDKAK
ALKEQLEKDGLKVTVIAEYLASGVDQTYSAADATAFDAVVVAEGAERVFS
GKGAMSPLFPAGRPSQILTDGYRWGKPVAAVGSAKKALQSIGVEEKEAGV
YAGAQDEVIKGVEEGLKVFKFLERFAVDGD
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 chain4bim Chain D Residue 4000 [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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PDB4bim Conformational Stability and Crystal Packing: Polymorphism in Neurospora Crassa Cat-3
Resolution2.95 Å
Binding residue
(original residue number in PDB)		R99 H102 R139 A160 V173 G174 N175 F180 A185 F188 I248 H249 L381 R385 S388 Y389 T392 Q393
Binding residue
(residue number reindexed from 1)		R63 H66 R103 A124 V137 G138 N139 F144 A149 F152 I212 H213 L345 R349 S352 Y353 T356 Q357
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H102 N175 Q366
Catalytic site (residue number reindexed from 1) H66 N139 Q330
Enzyme Commision number 1.11.1.6: catalase.
Gene Ontology
Molecular Function
GO:0004096 catalase 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:4bim, PDBe:4bim, PDBj:4bim
PDBsum4bim
PubMed23832201
UniProtQ9C169|CAT3_NEUCR Catalase-3 (Gene Name=cat-3)

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