Structure of PDB 1t2b Chain A Binding Site BS01

Receptor Information
>1t2b Chain A (length=397) Species: 57706 (Citrobacter braakii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSLFTTADHYHTPLGPDGTPHAFFEALRDEAETTPIGWSEAYGGHWVVAG
YKEIQAVIQNTKAFSNKGVTFPRYETGEFELMMAGQDDPVHKKYRQLVAK
PFSPEATDLFTEQLRQSTNDLIDARIELGEGDAATWLANEIPARLTAILL
GLPPEDGDTYRRWVWAITHVENPEEGAEIFAELVAHARTLIAERRTNPGN
DIMSRVIMSKIDGESLSEDDLIGFFTILLLGGIDNTARFLSSVFWRLAWD
IELRRRLIAHPELIPNAVDELLRFYGPAMVGRLVTQEVTVGDITMKPGQT
AMLWFPIASRDRSAFDSPDNIVIERTPNRHLSLGHGIHRCLGAHLIRVEA
RVAITEFLKRIPEFSLDPNKECEWLMGQVAGMLHVPIIFPKGKRLSE
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 chain1t2b Chain A Residue 450 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1t2b Crystal structure of P450cin in a complex with its substrate, 1,8-cineole, a close structural homologue to D-camphor, the substrate for P450cam
Resolution1.7 Å
Binding residue
(original residue number in PDB)		M90 A91 H98 R102 F109 I234 G238 N242 T243 V287 R289 S339 L340 H345 C347 L348 I353
Binding residue
(residue number reindexed from 1)		M83 A84 H91 R95 F102 I227 G231 N235 T236 V280 R282 S332 L333 H338 C340 L341 I346
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H176 G238 D241 N242 T243 C347 L348 G349 E356 V386
Catalytic site (residue number reindexed from 1) H169 G231 D234 N235 T236 C340 L341 G342 E349 V379
Enzyme Commision number 1.14.14.133: 1,8-cineole 2-endo-monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0016709 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD(P)H as one donor, and incorporation of one atom of oxygen
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0046232 carbazole catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1t2b, PDBe:1t2b, PDBj:1t2b
PDBsum1t2b
PubMed15260491
UniProtQ8VQF6|CINA_CITBR 1,8-cineole 2-endo-monooxygenase (Gene Name=cinA)

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