Structure of PDB 8amq Chain A Binding Site BS02

Receptor Information
>8amq Chain A (length=464) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AHHHHHHKVRLDPSRCVGHAQCYAVDPDLFPIDDSGNSILAEHEVRPEDM
QLTRDGVAACPEMALILEEDDADVLHRHQPAGSFYLPRLEYSTLPMAVDR
GVGWKTLRDAGPVVFMNGWYYLTRREDVLAALRNPKVFSSRKALQPPNPL
PVVPLAFDPPEHTRYRRILQPYFSPAALSKALPSLRRHTVAMIDAIAGRG
ECEAMADLANLFPFQLFLVLYGLPLEDRDRLIGWKDAVIAMSDRPHPTEA
DVAAARELLEYLTAMVAERRRNPGPDVLSQVQIGEDPLSEIEVLGLSHLL
ILAGLDTVTAAVGFSLLELARRPQLRAMLRDNPKQIRVFIEEIVRLEPSA
PVAPRVTTEPVTVGGMTLPAGSPVRLCMAAVNRDGSDAMSTDELVMDGKV
HRHWGFGGGPHRCLGSHLARLELTLLVGEWLNQIPDFELAPDYAPEIRFP
SKSFALKNLPLRWS
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 chain8amq Chain A Residue 2002 [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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PDB8amq Structural insights into 3Fe-4S ferredoxins diversity in M. tuberculosis highlighted by a first redox complex with P450.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		P1083 L1084 H1091 R1095 G1233 T1236 R1284 F1335 G1336 H1340 C1342 L1343 G1344
Binding residue
(residue number reindexed from 1)		P154 L155 H162 R166 G304 T307 R355 F406 G407 H411 C413 L414 G415
Annotation score4
Enzymatic activity
Enzyme Commision number 1.14.-.-
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:0020037 heme binding
GO:0046872 metal ion binding
GO:0051538 3 iron, 4 sulfur cluster binding

View graph for
Molecular Function
External links
PDB RCSB:8amq, PDBe:8amq, PDBj:8amq
PDBsum8amq
PubMed36699703
UniProtO53937;
P9WPL3|CP143_MYCTU Cytochrome P450 143 (Gene Name=cyp143)

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