Binding MOAD - The Mother of All Databases

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Receptor

PDB id	Resolution	Class	Description	Source	Keywords
2a68	2.5 Å	EC: 2.7.7.6	CRYSTAL STRUCTURE OF THE T. THERMOPHILUS RNA POLYMERASE HOLOENZYME IN COMPLEX WITH ANTIBIOTIC RIFABUTIN	THERMUS THERMOPHILUS	RNA POLYMERASE HOLOENZYME RIFABUTIN ANTIBIOTIC TRANSCRIPTION REGULATION RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI STRUCTURAL GENOMICS TRANSFERASE
Ref.:	ALLOSTERIC MODULATION OF THE RNA POLYMERASE CATALYTIC REACTION IS AN ESSENTIAL COMPONENT OF TRANSCRIPTION CONTROL BY RIFAMYCINS. CELL(CAMBRIDGE,MASS.) V. 122 351 2005

Ligand

Ligand	Chain:Residue	Validity	Ligand Warnings	Binding Data	Molecular Weight (Da)	Formula	SMILES
MG	A:9001; A:9018; A:9024; A:9050; A:9062; A:9078; A:9097; A:9102; A:9107; A:9109; A:9116; A:9117; A:9126; A:9139; A:9145; A:9165; A:9173; A:9178; A:9194; A:9200; A:9394; A:9404; A:9411; A:9412; A:9413; A:9430; A:9440; A:9514; A:9522; A:9559; A:9560; B:9033; B:9040; B:9079; B:9092; B:9101; B:9103; B:9137; B:9146; B:9148; B:9150; B:9163; B:9176; B:9180; B:9199; B:9389; B:9391; B:9395; B:9419; B:9427; B:9434; B:9442; B:9450; B:9512; C:9004; C:9005; C:9007; C:9011; C:9014; C:9020; C:9022; C:9023; C:9025; C:9027; C:9028; C:9029; C:9031; C:9044; C:9046; C:9047; C:9056; C:9063; C:9068; C:9071; C:9074; C:9076; C:9081; C:9083; C:9086; C:9088; C:9098; C:9106; C:9113; C:9121; C:9124; C:9127; C:9130; C:9141; C:9144; C:9156; C:9157; C:9160; C:9161; C:9170; C:9171; C:9177; C:9183; C:9185; C:9190; C:9191; C:9192; C:9193; C:9196; C:9198; C:9201; C:9204; C:9205; C:9390; C:9396; C:9398; C:9399; C:9400; C:9406; C:9408; C:9409; C:9414; C:9415; C:9420; C:9422; C:9426; C:9428; C:9431; C:9439; C:9444; C:9455; C:9456; C:9457; C:9458; C:9462; C:9515; C:9521; C:9524; C:9545; C:9546; C:9549; D:9002; D:9003; D:9006; D:9008; D:9009; D:9012; D:9013; D:9015; D:9016; D:9017; D:9019; D:9021; D:9026; D:9034; D:9036; D:9037; D:9038; D:9039; D:9041; D:9042; D:9043; D:9049; D:9051; D:9052; D:9055; D:9057; D:9058; D:9059; D:9060; D:9061; D:9064; D:9065; D:9066; D:9067; D:9069; D:9070; D:9073; D:9075; D:9077; D:9082; D:9084; D:9085; D:9087; D:9090; D:9091; D:9093; D:9094; D:9095; D:9096; D:9099; D:9100; D:9104; D:9105; D:9108; D:9110; D:9111; D:9112; D:9114; D:9118; D:9119; D:9120; D:9122; D:9123; D:9125; D:9128; D:9129; D:9132; D:9134; D:9136; D:9138; D:9140; D:9142; D:9143; D:9147; D:9149; D:9152; D:9154; D:9155; D:9158; D:9159; D:9162; D:9166; D:9168; D:9169; D:9172; D:9174; D:9175; D:9179; D:9181; D:9182; D:9188; D:9189; D:9195; D:9202; D:9203; D:9392; D:9393; D:9397; D:9401; D:9403; D:9405; D:9416; D:9417; D:9418; D:9423; D:9424; D:9425; D:9432; D:9433; D:9436; D:9441; D:9443; D:9445; D:9446; D:9447; D:9449; D:9451; D:9452; D:9453; D:9454; D:9459; D:9460; D:9463; D:9464; D:9466; D:9510; D:9516; D:9517; D:9518; D:9519; D:9520; D:9523; D:9543; D:9544; D:9548; D:9561; D:9562; E:9115; E:9131; E:9151; E:9184; E:9186; E:9187; E:9402; E:9438; E:9467; E:9511; F:9010; F:9030; F:9032; F:9035; F:9045; F:9048; F:9053; F:9054; F:9072; F:9080; F:9089; F:9133; F:9135; F:9153; F:9164; F:9167; F:9197; F:9206; F:9407; F:9410; F:9421; F:9429; F:9435; F:9437; F:9448; F:9461; F:9465; F:9513; F:9525; F:9542; F:9547; K:9212; K:9214; K:9217; K:9257; K:9264; K:9265; K:9279; K:9344; K:9351; K:9363; K:9367; K:9370; K:9477; K:9484; K:9487; K:9492; K:9493; K:9495; K:9496; K:9507; K:9553; L:9213; L:9234; L:9236; L:9249; L:9258; L:9260; L:9271; L:9272; L:9278; L:9299; L:9300; L:9311; L:9330; L:9345; L:9346; L:9374; L:9378; L:9471; L:9479; L:9480; L:9483; L:9505; L:9530; L:9532; L:9556; M:9210; M:9211; M:9216; M:9219; M:9220; M:9222; M:9223; M:9224; M:9227; M:9229; M:9233; M:9241; M:9243; M:9251; M:9252; M:9254; M:9255; M:9259; M:9261; M:9267; M:9268; M:9276; M:9283; M:9285; M:9287; M:9290; M:9293; M:9298; M:9309; M:9312; M:9318; M:9321; M:9323; M:9325; M:9328; M:9331; M:9332; M:9334; M:9336; M:9340; M:9347; M:9348; M:9350; M:9361; M:9364; M:9366; M:9369; M:9372; M:9373; M:9377; M:9380; M:9382; M:9383; M:9384; M:9385; M:9469; M:9472; M:9473; M:9478; M:9481; M:9485; M:9488; M:9489; M:9497; M:9500; M:9535; M:9537; M:9540; M:9557; N:9207; N:9208; N:9215; N:9218; N:9221; N:9225; N:9226; N:9228; N:9230; N:9232; N:9235; N:9237; N:9238; N:9242; N:9244; N:9245; N:9246; N:9247; N:9248; N:9250; N:9253; N:9256; N:9262; N:9263; N:9266; N:9270; N:9273; N:9277; N:9280; N:9281; N:9282; N:9286; N:9288; N:9289; N:9291; N:9292; N:9294; N:9295; N:9297; N:9301; N:9302; N:9303; N:9305; N:9306; N:9307; N:9308; N:9310; N:9313; N:9314; N:9315; N:9316; N:9319; N:9320; N:9324; N:9327; N:9335; N:9338; N:9339; N:9341; N:9342; N:9343; N:9349; N:9352; N:9354; N:9356; N:9357; N:9358; N:9360; N:9365; N:9368; N:9371; N:9375; N:9376; N:9379; N:9381; N:9386; N:9387; N:9468; N:9470; N:9474; N:9475; N:9476; N:9482; N:9486; N:9490; N:9491; N:9498; N:9499; N:9501; N:9503; N:9504; N:9506; N:9508; N:9509; N:9526; N:9527; N:9528; N:9529; N:9531; N:9533; N:9534; N:9538; N:9539; N:9550; N:9551; N:9552; N:9554; N:9555; O:9209; O:9231; O:9337; O:9355; O:9359; O:9362; P:9239; P:9240; P:9269; P:9274; P:9275; P:9284; P:9296; P:9304; P:9317; P:9322; P:9326; P:9329; P:9333; P:9353; P:9388; P:9494; P:9502; P:9536; P:9541; P:9558;	Part of Protein; Part of Protein; Part of Protein; Part of Protein; Part of Protein; Part of Protein; Part of Protein; Part of Protein; Part of Protein; Part of Protein; Part of Protein; Part of Protein; Part of Protein; Part of Protein; Part of Protein; Part of Protein; Part of Protein; Part of Protein; Part of Protein; Part of Protein; Part of Protein; Part of Protein; Part of Protein; Part of Protein; Part of Protein; Part of Protein; Part of Protein; Part of Protein; Part of Protein; Part of Protein; 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none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none;	submit data	24.305	Mg	[Mg+2...
RBT	C:8001; M:8002;	Valid; Valid;	none; none;	submit data	847.005	C46 H62 N4 O11	Cc1c(...
ZN	D:7058; D:7112; N:7059; N:7113;	Part of Protein; Part of Protein; Part of Protein; Part of Protein;	none; none; none; none;	submit data	65.409	Zn	[Zn+2...

View in 3D viewer

90% Homology Family

Leader

PDB id	Resolution	Class	Description	Source	Keywords
2BE5	2.4 Å	EC: 2.7.7.6	CRYSTAL STRUCTURE OF THE T. THERMOPHILUS RNA POLYMERASE HOLOENZYME IN COMPLEX WITH INHIBITOR TAGETITOXIN	THERMUS THERMOPHILUS	RNA POLYMERASE HOLOENZYME TAGETITOXIN ANTIBIOTIC TRANSCRIPTION REGULATION RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI STRUCTURAL GENOMICS TRANSFERASE
Ref.:	STRUCTURAL BASIS FOR TRANSCRIPTION INHIBITION BY TAGETITOXIN NAT.STRUCT.MOL.BIOL. V. 12 1086 2005

Members (4)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 2 families.
1	2A6H	-	STD	C32 H44 N2 O9	C[C@H]1[C@....
2	2A69	-	RPT	C47 H64 N4 O12	Cc1c(c2c3c....
3	2A68	-	RBT	C46 H62 N4 O11	Cc1c(c2c3c....
4	2BE5	-	TGT	C11 H17 N2 O11 P S	CC(=O)O[C@....

70% Homology Family (4)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 2 families.
1	2A6H	-	STD	C32 H44 N2 O9	C[C@H]1[C@....
2	2A69	-	RPT	C47 H64 N4 O12	Cc1c(c2c3c....
3	2A68	-	RBT	C46 H62 N4 O11	Cc1c(c2c3c....
4	2BE5	-	TGT	C11 H17 N2 O11 P S	CC(=O)O[C@....

50% Homology Family (4)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 2 families.
1	2A6H	-	STD	C32 H44 N2 O9	C[C@H]1[C@....
2	2A69	-	RPT	C47 H64 N4 O12	Cc1c(c2c3c....
3	2A68	-	RBT	C46 H62 N4 O11	Cc1c(c2c3c....
4	2BE5	-	TGT	C11 H17 N2 O11 P S	CC(=O)O[C@....

Polypharmacology

Similar Ligands (2D)

Ligand no: 1; Ligand: RBT; Similar ligands found: 3

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	RBT	1	1
2	RFP	0.511628	0.793103
3	RPT	0.494382	0.781609

Similar Ligands (3D)

Ligand no: 1; Ligand: RBT; Similar ligands found: 0

No:	Ligand	Similarity coefficient

Similar Binding Sites (Proteins are less than 50% similar to leader)

Pocket No.: 1; Query (leader) PDB : 2BE5; Ligand: TGT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.

This union binding pocket(no: 1) in the query (biounit: 2be5.bio1) has 11 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 2; Query (leader) PDB : 2BE5; Ligand: TGT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.

This union binding pocket(no: 2) in the query (biounit: 2be5.bio2) has 11 residues
No:	Leader PDB	Ligand	Sequence Similarity

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