SInCRe - Rv0223c

Tuberculist information

Gene name	Rv0223c
Protein function	Probable aldehyde dehydrogenase
Functional category(tuberculist)	intermediary metabolism and respiration
Gene location(kb)	266.301
Molecular mass(da)	51157.4
External sites	TB Database TubercuList WebTB

Protein sequence

Number of amino acids : 487

	  		  	1    MSDSATEYDKLFIGGKWTKPSTSDVIEVRCPATGEYVGKVPMAAAADVDAAVAAARAAFD   60
			  	61   NGPWPSTPPHERAAVIAAAVKMLAERKDLFTKLLAAETGQPPTIIETMHWMGSMGAMNYF  120
			  	121  AGAADKVTWTETRTGSYGQSIVSREPVGVVGAIVAWNVPLFLAVNKIAPALLAGCTIVLK  180
			  	181  PAAETPLTANALAEVFAEVGLPEGVLSVVPGGIETGQALTSNPDIDMFTFTGSSAVGREV  240
			  	241  GRRAAEMLKPCTLELGGKSAAIILEDVDLAAAIPMMVFSGVMNAGQGCVNQTRILAPRSR  300
			  	301  YDEIVAAVTNFVTALPVGPPSDPAAQIGPLISEKQRTRVEGYIAKGIEEGARLVCGGGRP  360
			  	361  EGLDNGFFIQPTVFADVDNKMTIAQEEIFGPVLAIIPYDTEEDAIAIANDSVYGLAGSVW  420
			  	421  TTDVPKGIKISQQIRTGTYGINWYAFDPGSPFGGYKNSGIGRENGPEGVEHFTQQKSVLL  480
			  	481  PMGYTVA

Known structures in the PDB

	PDB ID	3B4W
	Total residue count	495
	Number of chains	1
	Method	X-RAY
	Resolution	1.8

Number of amino acids : 487

Domains assigned based on sequence.

Mtb Structural proteome models

CHOPIN models

Profile-based domain assignment

Structural/Functional domain family	Pfam acc.no./SCOP ID	Domain Region
Aldedh	PF00171	17-478

Mtb Structural Proteome models

Model Number	1
Model name	Rv0223c_3b4w_A
Template	3B4W APDB CREDO
Template coverage	4_486
Template Identity(%)	100.0
Model coverage(%)	99.0
Normalized DOPE score	-1.708

Model Number	2
Model name	Rv0223c
Template	1O04 APDB CREDO
Template coverage	13_494
Template Identity(%)	38.3
Model coverage(%)	98.4
Normalized DOPE score	-0.84

Structure Models from Chopin

Model Number	1
Profile	c.82.1.1 Click for model details
zscore	51.98
Residue begin	1
Residue end	487

Model Number	2
Profile	3.40.309.10 Click for model details
zscore	36.59
Residue begin	254
Residue end	461

Binding pockets

STRING

Cytoscape Web will replace the contents of this div with protein-protein interaction network.

Protein interacting with Rv0223c	Gene name	Confidence Score
Rv1530	adh	0.91
Rv1530	adh	0.91
Rv1862	adhA	0.908
Rv1862	adhA	0.908
Rv0761c	adhB	0.907
Rv0761c	adhB	0.907
Rv0761c	adhB	0.907
Rv0162c	adhE1	0.906
Rv0162c	adhE1	0.906

Potential ligand/drug binding sites

Protein Model	Pocket Number	Drug Binding Site	PMIN Score	Pvalue PMIN	PMAX Score	Pvalue PMAX
Rv0223c_3b4w_A	3	2v0z_C41_C_1328 PDB CREDO	0.703	0.079	0.685	0.000
Rv0223c_3b4w_A	3	3kk6_CEL_A_701 PDB CREDO	0.708	0.074	0.656	0.001
Rv0223c_3b4w_A	3	2v0z_C41_O_1327 PDB CREDO	0.716	0.069	0.646	0.001
Rv0223c_3b4w_A	3	3prs_RIT_A_1001 PDB CREDO	0.623	0.152	0.608	0.002
Rv0223c_3b4w_A	2	3d91_REM_A_350 PDB CREDO	0.641	0.133	0.605	0.002
Rv0223c_3b4w_A	2	3d91_REM_B_350 PDB CREDO	0.637	0.138	0.600	0.002
Rv0223c_3b4w_A	3	3sm2_478_A_126 PDB CREDO	0.600	0.179	0.585	0.003
Rv0223c_3b4w_A	2	1z2b_VLB_C_800 PDB CREDO	0.638	0.136	0.584	0.003
Rv0223c_3b4w_A	3	3pww_ROC_A_1001 PDB CREDO	0.645	0.129	0.567	0.004
Rv0223c_3b4w_A	3	3kk6_CEL_B_1701 PDB CREDO	0.671	0.105	0.559	0.004
Rv0223c_3b4w_A	2	1uwj_BAX_A_1723 PDB CREDO	0.566	0.222	0.550	0.005
Rv0223c_3b4w_A	3	1tco_FK5_C_509 PDB CREDO	0.577	0.207	0.549	0.005
Rv0223c_3b4w_A	2	2v0z_C41_O_1327 PDB CREDO	0.661	0.114	0.545	0.005
Rv0223c_3b4w_A	3	2oax_SNL_D_4001 PDB CREDO	0.795	0.027	0.543	0.006
Rv0223c_3b4w_A	2	4amj_CVD_B_1360 PDB CREDO	0.575	0.211	0.542	0.006
Rv0223c_3b4w_A	3	2oax_SNL_E_5001 PDB CREDO	0.794	0.027	0.542	0.006
Rv0223c_3b4w_A	3	3d91_REM_A_350 PDB CREDO	0.770	0.037	0.542	0.006
Rv0223c_3b4w_A	3	2oax_SNL_F_6001 PDB CREDO	0.792	0.028	0.540	0.006
Rv0223c_3b4w_A	3	2oax_SNL_A_1001 PDB CREDO	0.791	0.028	0.540	0.006
Rv0223c_3b4w_A	3	3d91_REM_B_350 PDB CREDO	0.762	0.042	0.535	0.006
Rv0223c_3b4w_A	3	2nni_MTK_A_501 PDB CREDO	0.731	0.059	0.529	0.007
Rv0223c_3b4w_A	2	2v0z_C41_C_1328 PDB CREDO	0.687	0.091	0.525	0.007
Rv0223c_3b4w_A	2	3q70_RIT_A_2001 PDB CREDO	0.573	0.213	0.524	0.008
Rv0223c_3b4w_A	2	3tne_RIT_B_401 PDB CREDO	0.626	0.149	0.523	0.008
Rv0223c_3b4w_A	3	3mnp_DEX_A_784 PDB CREDO	0.814	0.020	0.523	0.008
Rv0223c_3b4w_A	2	1lhv_NOG_A_301 PDB CREDO	0.646	0.128	0.523	0.008
Rv0223c_3b4w_A	3	3mno_DEX_A_784 PDB CREDO	0.813	0.020	0.522	0.008
Rv0223c_3b4w_A	3	3bjw_SVR_F_502 PDB CREDO	0.563	0.226	0.522	0.008
Rv0223c_3b4w_A	2	1uwj_BAX_B_1723 PDB CREDO	0.553	0.240	0.521	0.008
Rv0223c_3b4w_A	3	3bjw_SVR_H_504 PDB CREDO	0.562	0.227	0.521	0.008
Rv0223c_3b4w_A	2	2nni_MTK_A_501 PDB CREDO	0.535	0.265	0.520	0.008
Rv0223c_3b4w_A	3	3h52_486_B_1 PDB CREDO	0.759	0.043	0.518	0.008
Rv0223c_3b4w_A	3	3h52_486_D_2 PDB CREDO	0.780	0.033	0.516	0.009
Rv0223c_3b4w_A	3	3bjw_SVR_B_501 PDB CREDO	0.556	0.236	0.515	0.009
Rv0223c_3b4w_A	3	1z2b_VLB_C_800 PDB CREDO	0.753	0.046	0.514	0.009
Rv0223c_3b4w_A	3	1skx_RFP_A_1 PDB CREDO	0.613	0.164	0.511	0.009
Rv0223c_3b4w_A	3	2w8y_486_A_1000 PDB CREDO	0.727	0.062	0.511	0.009
Rv0223c_3b4w_A	2	3tne_RIT_A_401 PDB CREDO	0.612	0.165	0.511	0.009
Rv0223c_3b4w_A	2	1etr_MIT_H_1 PDB CREDO	0.652	0.123	0.510	0.009
Rv0223c_3b4w_A	3	2oax_SNL_B_2001 PDB CREDO	0.817	0.019	0.509	0.010
Rv0223c_3b4w_A	2	2oax_SNL_F_6001 PDB CREDO	0.555	0.236	0.508	0.010
Rv0223c_3b4w_A	2	3nxu_RIT_A_600 PDB CREDO	0.567	0.221	0.507	0.010
Rv0223c_3b4w_A	3	2ab2_SNL_A_502 PDB CREDO	0.814	0.020	0.507	0.010
Rv0223c_3b4w_A	3	2oax_SNL_C_3001 PDB CREDO	0.814	0.020	0.506	0.010
Rv0223c_3b4w_A	2	2oax_SNL_E_5001 PDB CREDO	0.553	0.240	0.506	0.010
Rv0223c_3b4w_A	2	3pww_ROC_A_1001 PDB CREDO	0.598	0.182	0.506	0.010
Rv0223c_3b4w_A	3	2ab2_SNL_B_503 PDB CREDO	0.812	0.021	0.505	0.010
Rv0223c_3b4w_A	2	2oax_SNL_D_4001 PDB CREDO	0.551	0.243	0.504	0.010
Rv0223c_3b4w_A	3	4amj_CVD_B_1360 PDB CREDO	0.717	0.068	0.504	0.010
Rv0223c_3b4w_A	2	2oax_SNL_A_1001 PDB CREDO	0.550	0.245	0.503	0.010
Rv0223c_3b4w_A	3	3vhu_SNL_A_1001 PDB CREDO	0.807	0.022	0.502	0.011

Similarity to known drug target from sensitive sequence analysis

No drug targets

List of small molecules tested from TIBLE

Data not available

Off-target activity - ligand based from TIBLE

Data not available

Small molecules involved in protein-protein complex from TIMBAL .Proteins similar to Mtb based on sequence analysis.

Data not available

STITCH interactions

Chemical Name	Confidence score	Molecular Weight
NAD+PubChem	0.967	663.425
ethanolPubChem	0.943	46.0684
glycerolPubChem	0.929	92.0938
sulfatePubChem	0.926	96.0626
hydron sulfatePubChem	0.926	196.157
trans-2-methyl-5-isopropylhexa-2,5-dienoic acidPubChem	0.9	168.233
c0682PubChem	0.9	168.233
2-naphthaldehydePubChem	0.9	156.181
geranic acidPubChem	0.9	168.233
phthalic acidPubChem	0.9	166.131
1-naphthalenecarboxaldehydePubChem	0.9	156.181
2-naphthoic acidPubChem	0.9	172.18
NADPPubChem	0.794	744.413