Structure of PDB 6cvc Chain A Binding Site BS01

Receptor Information
>6cvc Chain A (length=422) Species: 216594 (Mycobacterium marinum M) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLPRVNGTPPPEVPLADIELGSLEFWGRDDDFRDGAFATLRREAPISFWP
PIELAGLTAGKGHWALTKHDDIHFASRHPEIFHSSPNIVIHDQTPELAEY
FGSMIVLDDPRHQRLRSIVSRAFTPKVVARIEASVRERAHRLVAAMIENH
PDGQADLVSELAGPLPLQIICDMMGIPEEDHEQIFHWTNVILGFGDPDLT
TDFDEFLQVSMAIGGYATALADDRRVNHHGDLTTSLVEAEVDGERLSSSE
IAMFFILLVVAGNETTRNAISHGMLALSRYPDERAKWWSDFDGLAATAVE
EIVRWASPVVYMRRTLSQDVDLRGTKMAAGDKVTLWYCSANRDEEKFADP
WTFDVTRNPNPQVGFGGGGAHFCLGANLARREIRVVFDELRRQMPDVVAT
EEPARLLSQFIHGIKRLPVAWS
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 chain6cvc Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6cvc A comparison of the steroid binding cytochrome P450s from Mycobacterium marinum and Mycobacterium tuberculosis
Resolution2.2 Å
Binding residue
(original residue number in PDB)		M110 I111 H118 R122 A267 G268 T271 T272 P314 R320 G370 F371 H377 C379 L380 G381 A385
Binding residue
(residue number reindexed from 1)		M104 I105 H112 R116 A261 G262 T265 T266 P308 R314 G364 F365 H371 C373 L374 G375 A379
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G199 E270 T271 C379 L380 G381
Catalytic site (residue number reindexed from 1) G193 E264 T265 C373 L374 G375
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0008395 steroid hydroxylase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0036199 cholest-4-en-3-one 26-monooxygenase activity
GO:0046872 metal ion binding
Biological Process
GO:0006707 cholesterol catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6cvc, PDBe:6cvc, PDBj:6cvc
PDBsum6cvc
PubMed
UniProtB2HHT9

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