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Receptor Information

>3wzu Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GYLTIGGQRYQAEINDLENLGEMGSGTCGQVWKMRFRKTGHVIAVKQMRR
SGNKVVLKSHDCPYIVQCFGTFITNTDVFIAMELMGTCAEKLKKRMQGPI
PERILGKMTVAIVKALYYLKEKHGVIHRDVKPSNILLDERGQIKLCDFGA
GCAAYMAPERIDPPPDYDIRADVWSLGISLVELATGQFPYKNCKTDFEVL
TKVLQEEPPLLPGHMGFSGDFQSFVKDCLTKDHRKRPKYNKLLEHSFIKR
YETLEVDVASWFKDVMAKTE

Ligand ID

1FM

InChI

InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15-,18+/m0/s1

InChIKey

NEQZWEXWOFPKOT-BYRRXHGESA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=C1OC(CC=CC(=O)C(O)C(O)CC=Cc2cc(OC)cc(O)c12)C
OpenEye OEToolkits 1.7.6	CC1CC=CC(=O)C(C(CC=Cc2cc(cc(c2C(=O)O1)O)OC)O)O
CACTVS 3.370	COc1cc(O)c2C(=O)O[CH](C)CC=CC(=O)[CH](O)[CH](O)CC=Cc2c1
CACTVS 3.370	COc1cc(O)c2C(=O)O[C@@H](C)C\C=C/C(=O)[C@@H](O)[C@@H](O)C\C=C\c2c1
OpenEye OEToolkits 1.7.6	C[C@H]1C/C=C\C(=O)[C@H]([C@H](C/C=C/c2cc(cc(c2C(=O)O1)O)OC)O)O

Formula

C19 H22 O7

Name

(3S,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione;
(5Z)-7-Oxozeaenol

PDB chain

3wzu Chain A Residue 600 [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	3wzu 5Z-7-Oxozeaenol covalently binds to MAP2K7 at Cys218 in an unprecedented manner.
Resolution	3.01 Å
Binding residue (original residue number in PDB)	G145 T146 M212 E213 M215 C218 K221 L266
Binding residue (residue number reindexed from 1)	G26 T27 M82 E83 M85 C88 K91 L136
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=5.89,IC50=1.3uM BindingDB: IC50=1300nM

Catalytic site (original residue number in PDB)	D259 K261 S263 N264 D277 C296
Catalytic site (residue number reindexed from 1)	D129 K131 S133 N134 D147 C152
Enzyme Commision number	2.7.12.2: mitogen-activated protein kinase kinase.

	Molecular Function
GO:0004672	protein kinase activity
GO:0005524	ATP binding

	Biological Process
GO:0006468	protein phosphorylation

PDB	RCSB:3wzu, PDBe:3wzu, PDBj:3wzu
PDBsum	3wzu
PubMed	25529738
UniProt	O14733\|MP2K7_HUMAN Dual specificity mitogen-activated protein kinase kinase 7 (Gene Name=MAP2K7)

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Structure of PDB 3wzu Chain A Binding Site BS01