Binding MOAD - The Mother of All Databases

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Receptor

PDB id	Resolution	Class	Description	Source	Keywords
2a69	2.5 Å	EC: 2.7.7.6	CRYSTAL STRUCTURE OF THE T. THERMOPHILUS RNA POLYMERASE HOLOENZYME IN COMPLEX WITH ANTIBIOTIC RIFAPENTIN	THERMUS THERMOPHILUS	RNA POLYMERASE HOLOENZYME RIFAPENTIN 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:9002; A:9010; A:9012; A:9013; A:9016; A:9027; A:9043; A:9066; A:9068; A:9075; A:9078; A:9081; A:9088; A:9097; A:9106; A:9111; A:9124; A:9125; A:9153; A:9156; A:9171; A:9332; A:9342; A:9345; A:9352; A:9354; A:9357; A:9368; A:9380; A:9384; A:9395; A:9460; A:9477; B:9032; B:9033; B:9040; B:9056; B:9059; B:9080; B:9083; B:9093; B:9094; B:9103; B:9104; B:9110; B:9116; B:9131; B:9136; B:9358; B:9359; B:9378; B:9457; B:9458; B:9478; C:9003; C:9004; C:9015; C:9019; C:9020; C:9021; C:9022; C:9025; C:9026; C:9031; C:9037; C:9042; C:9044; C:9046; C:9047; C:9049; C:9050; C:9051; C:9053; C:9055; C:9061; C:9065; C:9067; C:9071; C:9076; C:9079; C:9086; C:9090; C:9092; C:9107; C:9112; C:9114; C:9115; C:9119; C:9122; C:9126; C:9128; C:9138; C:9142; C:9143; C:9145; C:9149; C:9154; C:9160; C:9162; C:9164; C:9168; C:9169; C:9170; C:9175; C:9176; C:9178; C:9340; C:9350; C:9353; C:9355; C:9360; C:9361; C:9362; C:9366; C:9371; C:9372; C:9377; C:9381; C:9391; C:9394; C:9454; C:9455; C:9461; C:9462; C:9463; C:9464; C:9487; D:9001; D:9005; D:9006; D:9009; D:9011; D:9014; D:9017; D:9018; D:9023; D:9024; D:9028; D:9029; D:9030; D:9034; D:9036; D:9038; D:9039; D:9041; D:9052; D:9054; D:9058; D:9062; D:9063; D:9064; D:9069; D:9070; D:9072; D:9073; D:9077; D:9082; D:9084; D:9085; D:9087; D:9089; D:9091; D:9095; D:9096; D:9100; D:9102; D:9108; D:9113; D:9117; D:9118; D:9120; D:9121; D:9127; D:9129; D:9130; D:9132; D:9133; D:9134; D:9135; D:9137; D:9140; D:9141; D:9144; D:9146; D:9147; D:9150; D:9151; D:9152; D:9158; D:9161; D:9163; D:9165; D:9166; D:9167; D:9173; D:9174; D:9177; D:9328; D:9329; D:9330; D:9331; D:9333; D:9334; D:9335; D:9336; D:9337; D:9338; D:9339; D:9341; D:9343; D:9344; D:9346; D:9347; D:9348; D:9349; D:9351; D:9364; D:9365; D:9367; D:9369; D:9373; D:9374; D:9379; D:9385; D:9386; D:9388; D:9392; D:9396; D:9397; D:9453; D:9456; D:9459; D:9480; E:9007; E:9045; E:9074; E:9155; E:9479; F:9008; F:9035; F:9048; F:9057; F:9060; F:9098; F:9099; F:9101; F:9105; F:9109; F:9123; F:9139; F:9148; F:9157; F:9159; F:9172; F:9356; F:9363; F:9370; F:9375; F:9376; F:9382; F:9383; F:9387; F:9389; F:9390; F:9393; F:9481; K:9180; K:9188; K:9191; K:9213; K:9223; K:9244; K:9251; K:9257; K:9264; K:9290; K:9301; K:9405; K:9410; K:9413; K:9432; K:9433; K:9438; K:9469; K:9470; L:9182; L:9183; L:9218; L:9245; L:9246; L:9252; L:9278; L:9283; L:9289; L:9306; L:9307; L:9309; L:9314; L:9414; L:9421; L:9437; L:9466; M:9190; M:9195; M:9196; M:9201; M:9203; M:9205; M:9208; M:9210; M:9212; M:9219; M:9220; M:9222; M:9224; M:9225; M:9227; M:9230; M:9234; M:9237; M:9239; M:9241; M:9242; M:9247; M:9248; M:9250; M:9256; M:9260; M:9261; M:9263; M:9268; M:9272; M:9273; M:9275; M:9281; M:9284; M:9294; M:9295; M:9299; M:9300; M:9305; M:9310; M:9312; M:9319; M:9320; M:9321; M:9324; M:9400; M:9401; M:9406; M:9407; M:9409; M:9411; M:9412; M:9416; M:9424; M:9434; M:9440; M:9441; M:9442; M:9447; M:9452; M:9471; M:9474; M:9475; M:9485; M:9486; N:9179; N:9181; N:9184; N:9185; N:9186; N:9187; N:9192; N:9193; N:9194; N:9199; N:9200; N:9204; N:9206; N:9207; N:9211; N:9214; N:9215; N:9217; N:9221; N:9229; N:9231; N:9232; N:9233; N:9236; N:9238; N:9240; N:9243; N:9249; N:9253; N:9259; N:9262; N:9265; N:9267; N:9269; N:9270; N:9271; N:9274; N:9276; N:9279; N:9286; N:9287; N:9288; N:9291; N:9292; N:9293; N:9298; N:9302; N:9303; N:9304; N:9308; N:9311; N:9313; N:9316; N:9317; N:9318; N:9322; N:9323; N:9326; N:9327; N:9398; N:9402; N:9403; N:9404; N:9408; N:9415; N:9417; N:9418; N:9419; N:9422; N:9423; N:9425; N:9426; N:9427; N:9428; N:9429; N:9430; N:9431; N:9435; N:9443; N:9444; N:9445; N:9448; N:9449; N:9450; N:9451; N:9465; N:9467; N:9468; N:9472; N:9473; N:9476; N:9484; O:9197; O:9198; O:9254; O:9266; O:9296; O:9420; O:9439; O:9483; P:9189; P:9202; P:9209; P:9216; P:9226; P:9228; P:9235; P:9255; P:9258; P:9277; P:9280; P:9282; P:9285; P:9297; P:9315; P:9325; P:9399; P:9436; P:9446; P:9482;	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;	submit data	24.305	Mg	[Mg+2...
RPT	C:8001; M:8002;	Valid; Valid;	none; none;	submit data	877.031	C47 H64 N4 O12	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...

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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: RPT; Similar ligands found: 3

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	RPT	1	1
2	RFP	0.858156	0.961039
3	RBT	0.494382	0.781609

Similar Ligands (3D)

Ligand no: 1; Ligand: RPT; 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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