Structure of PDB 1kll Chain A Binding Site BS01

Receptor Information
>1kll Chain A (length=128) Species: 1914 (Streptomyces lavendulae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARISLFAVVVEDMAKSMEFYRKMGVEIPAEADSAPHTEAVLDGGIRLAWD
TVETVRSYDPEWQAPTGGHRFAIAFEFPDTASVDKKYAELVDAGYEGHLK
PWNAVWGQRYAIVKDPDGNVVDLFAPLP
Ligand information
Ligand IDMC
InChIInChI=1S/C14H16N4O5/c1-4-8(16)13(21)7-5(3-23-14(17)22)9-12(20)6(15)2-18(9)10(7)11(4)19/h6,12,20H,2-3,15-16H2,1H3,(H2,17,22)/t6-,12-/m0/s1
InChIKeyXNHZZRIKMUCTHU-QTTZVWFDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C(C(=O)c2c(c3n(c2C1=O)C[C@@H]([C@@H]3O)N)COC(=O)N)N
ACDLabs 10.04O=C1c2c(C(=O)C(N)=C1C)c(c3n2CC(N)C3O)COC(=O)N
OpenEye OEToolkits 1.5.0CC1=C(C(=O)c2c(c3n(c2C1=O)CC(C3O)N)COC(=O)N)N
CACTVS 3.341CC1=C(N)C(=O)c2c(COC(N)=O)c3[CH](O)[CH](N)Cn3c2C1=O
CACTVS 3.341CC1=C(N)C(=O)c2c(COC(N)=O)c3[C@@H](O)[C@@H](N)Cn3c2C1=O
FormulaC14 H16 N4 O5
Name1,2-CIS-1-HYDROXY-2,7-DIAMINO-MITOSENE;
CARBAMIC ACID 2,6-DIAMINO-1-HYDROXY-5-METHYL-4,7-DIOXO-2,3,4,7-TETRAHYDRO-1H-3A-AZA-CYCLOPENTA[A]INDEN-8-YLMETHYL ESTER
ChEMBLCHEMBL295703
DrugBank
ZINCZINC000029338282
PDB chain1kll Chain A Residue 9138 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1kll Molecular basis of mitomycin C resistance in streptomyces: structure and function of the MRD protein.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		L7 H38 D52 Y60
Binding residue
(residue number reindexed from 1)		L5 H36 D50 Y58
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.20,Kd=6.3uM
Enzymatic activity
Enzyme Commision number ?
External links