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Receptor Information

>3gxo Chain A (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 A 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 F113 F159 A162 M163 V166 H256 H259 D260 V301
Binding residue (residue number reindexed from 1)	D100 F103 F149 A152 M153 V156 H246 H249 D250 V291
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 A Binding Site BS02