SInCRe - Rv2276

Tuberculist information

Gene name	cyp121
Protein function	Cytochrome P450 121 Cyp121
Functional category(tuberculist)	intermediary metabolism and respiration
Gene location(kb)	2547.75
Molecular mass(da)	43256
External sites	TB Database TubercuList WebTB

Protein sequence

Number of amino acids : 396

	  		  	1    MTATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRF   60
			  	61   SMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSL  120
			  	121  LDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKI  180
			  	181  NWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGS  240
			  	241  FLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVR  300
			  	301  KGELVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHAQIGIE  360
			  	361  ALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW

Known structures in the PDB

	PDB ID	1N40
	Total residue count	396
	Number of chains	1
	Method	X-RAY
	Resolution	1.06

	PDB ID	1N4G
	Total residue count	396
	Number of chains	1
	Method	X-RAY
	Resolution	1.8

	PDB ID	2IJ5
	Total residue count	2376
	Number of chains	6
	Method	X-RAY
	Resolution	1.6

	PDB ID	2IJ7
	Total residue count	2376
	Number of chains	6
	Method	X-RAY
	Resolution	1.9

	PDB ID	3CXV
	Total residue count	396
	Number of chains	1
	Method	X-RAY
	Resolution	1.7

	PDB ID	3CXX
	Total residue count	396
	Number of chains	1
	Method	X-RAY
	Resolution	1.9

	PDB ID	3CXY
	Total residue count	396
	Number of chains	1
	Method	X-RAY
	Resolution	1.45

	PDB ID	3CXZ
	Total residue count	396
	Number of chains	1
	Method	X-RAY
	Resolution	1.08

	PDB ID	3CY0
	Total residue count	396
	Number of chains	1
	Method	X-RAY
	Resolution	1.9

	PDB ID	3CY1
	Total residue count	396
	Number of chains	1
	Method	X-RAY
	Resolution	1.75

	PDB ID	3G5F
	Total residue count	396
	Number of chains	1
	Method	X-RAY
	Resolution	1.4

	PDB ID	3G5H
	Total residue count	396
	Number of chains	1
	Method	X-RAY
	Resolution	1.4

	PDB ID	4G1X
	Total residue count	395
	Number of chains	1
	Method	X-RAY
	Resolution	1.3

	PDB ID	4G2G
	Total residue count	395
	Number of chains	1
	Method	X-RAY
	Resolution	2.25

	PDB ID	4G44
	Total residue count	396
	Number of chains	1
	Method	X-RAY
	Resolution	1.24

	PDB ID	4G45
	Total residue count	396
	Number of chains	1
	Method	X-RAY
	Resolution	1.53

	PDB ID	4G46
	Total residue count	396
	Number of chains	1
	Method	X-RAY
	Resolution	1.52

	PDB ID	4G47
	Total residue count	396
	Number of chains	1
	Method	X-RAY
	Resolution	1.34

	PDB ID	4G48
	Total residue count	396
	Number of chains	1
	Method	X-RAY
	Resolution	1.5

	PDB ID	4ICT
	Total residue count	394
	Number of chains	1
	Method	X-RAY
	Resolution	1.8

	PDB ID	4IPS
	Total residue count	395
	Number of chains	1
	Method	X-RAY
	Resolution	1.2

	PDB ID	4IPW
	Total residue count	395
	Number of chains	1
	Method	X-RAY
	Resolution	1.4

	PDB ID	4IQ7
	Total residue count	395
	Number of chains	1
	Method	X-RAY
	Resolution	1.9

	PDB ID	4IQ9
	Total residue count	395
	Number of chains	1
	Method	X-RAY
	Resolution	1.4

	PDB ID	4KTF
	Total residue count	395
	Number of chains	1
	Method	X-RAY
	Resolution	1.35

	PDB ID	4KTJ
	Total residue count	395
	Number of chains	1
	Method	X-RAY
	Resolution	1.35

	PDB ID	4KTK
	Total residue count	395
	Number of chains	1
	Method	X-RAY
	Resolution	1.4

	PDB ID	4KTL
	Total residue count	395
	Number of chains	1
	Method	X-RAY
	Resolution	1.95

Number of amino acids : 396

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
p450	PF00067	196-366

Mtb Structural Proteome models

Model Number	1
Model name	Rv2276_1n40_A
Template	1N40 APDB CREDO
Template coverage	2_396
Template Identity(%)	100.0
Model coverage(%)	99.5
Normalized DOPE score	-2.063

Model Number	2
Model name	Rv2276
Template	1N40 APDB CREDO
Template coverage	2_396
Template Identity(%)	100.0
Model coverage(%)	99.5
Normalized DOPE score	-1.721

Structure Models from Chopin

Model Number	1
Profile	a.104.1.1 - 1.10.630.10 Click for model details
zscore	38.14
Residue begin	1
Residue end	396

Binding pockets

STRING

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

Protein interacting with Rv2276	Gene name	Confidence Score
Rv2275	Rv2275	0.977
Rv3545c	cyp125	0.96
Rv1256c	cyp130	0.955
Rv2268c	cyp128	0.954
Rv3518c	cyp142	0.949
Rv1777	cyp144	0.945
Rv1880c	cyp140	0.942
Rv1785c	cyp143	0.939
Rv0766c	cyp123	0.937
Rv3121	cyp141	0.933
Rv2266	cyp124	0.932
Rv0778	cyp126	0.929
Rv1394c	cyp132	0.909

Potential ligand/drug binding sites

No binding sites identified

Similarity to known drug target from sensitive sequence analysis

No drug targets

List of small molecules tested from TIBLE

View results in TIBLE page

Name	Affinity	Assay description	DOI
CHEMBL106	Kd = 6 uM	Binding affinity to Mycobacterium tuberculosis CYP121	http://www.ncbi.nlm.nih.gov/pubmed/19075057
CDD-164	None	None	None
CDD-234	None	None	None

Off-target activity - ligand based from TIBLE

View results in TIBLE page

Predicted off-target	Method	Summary	Full results
Cellular retinoic acid-binding protein 2 1CBS	PharmMapper	7 hydroph + 2 HB + 1 pos/neg + 0 arom	Link
Heat shock protein HSP 90-alpha 1OSF	PharmMapper	4 hydroph + 7 HB + 1 pos/neg + 0 arom	Link
Cellular retinoic acid-binding protein 2 3CBS	PharmMapper	6 hydroph + 2 HB + 1 pos/neg + 0 arom	Link
Carbonic anhydrase 2 1I9P	PharmMapper	4 hydroph + 4 HB + 0 pos/neg + 0 arom	Link
Farnesyl pyrophosphate synthetase 1YQ7	PharmMapper	1 hydroph + 5 HB + 2 pos/neg + 0 arom	Link
Lanosterol 14 alpha demethylase	PASS	Pa = 0.847 & SM = CHEMBL106	Link
CYP51	PASS	Pa = 0.71 & SM = CHEMBL106	Link
allene oxide synthase; cytochrome P450 74A; hydroperoxide dehydrase [-]	SEA	E_value = 2.92e-53 & MaxTC = 0.7	Link
Heme oxygenase 1	SEA	E_value = 4.42e-37 & MaxTC = 0.49	Link
Cytochrome P450 17A1	SEA	E_value = 4.16e-18 & MaxTC = 0.47	Link

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
4-iodopyrazolePubChem	0.979	193.974
YTTPubChem	0.979	326.347
molecular oxygenPubChem	0.903	31.9988
hydron sulfatePubChem	0.902	196.157
sulfatePubChem	0.902	96.0626
C16205PubChem	0.9	212.244
myrtenolPubChem	0.9	152.233
fluconazolePubChem	0.9	306.271
monoterpenesPubChem	0.9	136.234
N5 Of Tpf 470 Binds Fe Of Hem 460PubChem	0.9	307.279
1,2,4-benzenetriolPubChem	0.9	126.11
catecholPubChem	0.9	110.111
trans-pinocarveolPubChem	0.9	152.233
hemePubChem	0.847	616.487