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Receptor Information

>3gxo Chain B (length=339) Species: 1914 (Streptomyces lavendulae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GTAARAAAEETVNDILQGAWKARAIHVAVELGVPELLQEGPRTATALAEA
TGAHEQTLRRLLRLLATVGVFDDLGHDDLFAQNALSAVLLPDPASPVATD
ARFQAAPWHWRAWEQLTHSVRTGEASFDVANGTSFWQLTHEDPKARELFN
RAMGSVSLTEAGQVAAAYDFSGAATAVDIGGGRGSLMAAVLDAFPGLRGT
LLERPPVAEEARELLTGRGLADRCEILPGDFFETIPDGADVYLIKHVLHD
WDDDDVVRILRRIATAMKPDSRLLVIDNLIDERPAASTLFVDLLLLVLVG
GAERSESEFAALLEKSGLRVERSLPCGAGPVRIVEIRRA

Ligand ID

MQA

InChI

InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m1/s1

InChIKey

HYFMSAFINFJTFH-NGSRAFSJSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)OC
ACDLabs 10.04	O=C1C2=C(C(=O)C(OC)=C1C)C(C4(OC)N2CC3NC34)COC(=O)N
CACTVS 3.341	COC1=C(C)C(=O)C2=C([CH](COC(N)=O)[C]3(OC)[CH]4N[CH]4CN23)C1=O
OpenEye OEToolkits 1.5.0	CC1=C(C(=O)C2=C(C1=O)[N@@]3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)OC
CACTVS 3.341	COC1=C(C)C(=O)C2=C([C@@H](COC(N)=O)[C@@]3(OC)[C@H]4N[C@H]4CN23)C1=O

Formula

C16 H19 N3 O6

Name

[(1aS,8S,8aR,8bS)-6,8a-dimethoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate;
Mitomycin A

PDB chain

3gxo Chain B Residue 351 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3gxo Structural characterization of the mitomycin 7-O-methyltransferase.
Resolution	2.3 Å
Binding residue (original residue number in PDB)	D110 F159 A162 M163 H256 H259 D260
Binding residue (residue number reindexed from 1)	D100 F149 A152 M153 H246 H249 D250
Annotation score	3

Catalytic site (original residue number in PDB)	H259 D260 D287 E313
Catalytic site (residue number reindexed from 1)	H249 D250 D277 E303
Enzyme Commision number	2.1.1.316: mitomycin 6-O-methyltransferase.

	Molecular Function
GO:0008168	methyltransferase activity
GO:0008171	O-methyltransferase activity

	Biological Process
GO:0032259	methylation
GO:1901663	quinone biosynthetic process

PDB	RCSB:3gxo, PDBe:3gxo, PDBj:3gxo
PDBsum	3gxo
PubMed	21538548
UniProt	Q9X5T6\|MMCR_STRLA Mitomycin biosynthesis 6-O-methyltransferase (Gene Name=mmcR)

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Structure of PDB 3gxo Chain B Binding Site BS02