Structure of PDB 5zlh Chain B Binding Site BS01
Receptor Information
>5zlh Chain B (length=449) Species:
1404
(Priestia megaterium) [
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PQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQ
RLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHNILLP
SFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGL
CGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQF
QEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIR
YQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSY
KQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDELMV
LIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQF
ALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIP
Ligand information
Ligand ID
MNH
InChI
InChI=1S/C34H34N4O4.Mn/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;+6/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKey
UIBYYPDLEONCGQ-RGGAHWMASA-L
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.2
Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mn@+2]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C=C)C)C(=C3C)C=C
CACTVS 3.370
CC1=C(CCC(O)=O)C2=CC3=[N@+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N@+]7[Mn@@++]46[N@]2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C
ACDLabs 12.01
O=C(O)CCC=1c4[n+]3C(C=1C)=Cc8c(c(c7cc2C(=C(C6=[n+]2[Mn+2]3(n5c(c4)C(=C(C5=C6)C)CCC(=O)O)n78)C)/C=C)C)/C=C
CACTVS 3.370
CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N+]7[Mn++]46[N]2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C
OpenEye OEToolkits 1.7.2
Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mn+2]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C=C)C)C(=C3C)C=C
Formula
C34 H32 Mn N4 O4
Name
MANGANESE PROTOPORPHYRIN IX
ChEMBL
DrugBank
ZINC
PDB chain
5zlh Chain B Residue 500 [
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Receptor-Ligand Complex Structure
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PDB
5zlh
Reconstitution of full-length P450BM3 with an artificial metal complex by utilising the transpeptidase Sortase A.
Resolution
3.4 Å
Binding residue
(original residue number in PDB)
K69 L86 F87 W96 A264 G265 T268 T327 A328 F331 F393 R398 C400 I401 A406
Binding residue
(residue number reindexed from 1)
K64 L81 F82 W91 A259 G260 T263 T322 A323 F326 F388 R393 C395 I396 A401
Annotation score
3
Enzymatic activity
Catalytic site (original residue number in PDB)
T268 F393 C400
Catalytic site (residue number reindexed from 1)
T263 F388 C395
Enzyme Commision number
1.14.14.1
: unspecific monooxygenase.
1.6.2.4
: NADPH--hemoprotein reductase.
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
View graph for
Molecular Function
External links
PDB
RCSB:5zlh
,
PDBe:5zlh
,
PDBj:5zlh
PDBsum
5zlh
PubMed
29845154
UniProt
P14779
|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)
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