4H80.E | ALDH3A1

General Structure Information

PDB ID	4h80
HGNC Gene Label(s)	ALDH3A1
Structure Name	crystal structure of human aldh3a1 with its isozyme selective inhibitor – n-[4-(4-methylsulfonyl-2-nitroanilino)phenyl]acetamide
Resolution	2.5Å
Reference	AUTH B.PARAJULI,T.GEORGIADIS,M.L.FISHEL,T.D.HURLEYTITL KINETIC AND STRUCTURAL CHARACTERIZATION OF A SELECTIVETITL 2 INHIBITOR FOR HUMAN ALDH3A1REF TO BE PUBLISHEDREFN

Variant Set Distributions

ExAC Variants

Number Of Residues	446
Number Of SNVs	133
Number Of Permutations	75962
Optimal Distance Threshold	9.0
K Statistic	0.027
p-value	0.328

COSMIC

Number Of Residues	446
Number Of SNVs	8
Number Of Permutations	5914
Optimal Distance Threshold	6.0
K Statistic	0.036
p-value	0.516

Ripley’s K Analysis Plots

ExACCOSMIC

Variant Set Comparisons

Cosmic vs. ExAC

Number Of ExAC SNVs	133
Number Of COSMIC SNVs	6
Optimal Distance Threshold	6.0
K Statistic	0.056
p-value	0.317

Mapped Variants

[+] ExAC Missense Variants

Position	Variant	AA Change	PDB Chain Position	Structure Coordinates
17:19648434		K>N	E:2	(-3.22, -42.24, -71.24)
17:19648433		I>F	E:3	(-1.49, -41.02, -75.59)
17:19648426	rs200717464	E>G	E:5	(-2.57, -35.73, -70.99)
17:19648421		V>M	E:7	(2.88, -35.91, -75.01)
17:19648415	rs147298045	R>G	E:9	(1.83, -35.09, -68.50)
17:19648406		A>S	E:12	(5.79, -28.91, -70.23)
17:19648403	rs533309462	A>S	E:13	(8.68, -30.39, -68.74)
17:19648396		S>I	E:15	(9.24, -25.90, -71.66)
17:19648397		S>G	E:15	(9.24, -25.90, -71.66)
17:19648394		S>A	E:16	(10.69, -25.80, -67.67)
17:19648381		R>L	E:20	(18.54, -26.97, -71.49)
17:19648367		R>W	E:25	(21.30, -33.61, -69.31)
17:19648349	rs201504992	A>T	E:31	(18.93, -43.70, -62.27)
17:19648346	COSM705946	L>V	E:32	(18.88, -45.70, -66.05)
17:19648336		L>Q	E:35	(16.90, -49.66, -63.17)
17:19648337		L>V	E:35	(16.90, -49.66, -63.17)
17:19648314		E>D	E:42	(13.51, -58.22, -61.78)
17:19648316	rs57485106	E>Q	E:42	(13.51, -58.22, -61.78)
17:19648283		K>E	E:53	(17.81, -64.91, -73.22)
17:19646764	rs147790087	A>T	E:58	(20.89, -61.18, -70.46)
17:19646760		Y>C	E:59	(25.17, -58.29, -67.94)
17:19646758	rs376801126	Y>H	E:60	(28.01, -60.57, -70.07)
17:19646740		V>I	E:66	(22.87, -50.01, -71.53)
17:19646724		E>A	E:71	(30.03, -45.92, -67.42)
17:19646725	COSM705947	E>K	E:71	(30.03, -45.92, -67.42)
17:19646721		Y>C	E:72	(31.52, -42.93, -73.63)
17:19646719		M>V	E:73	(27.00, -40.85, -72.63)
17:19646703	rs147115158	P>L	E:78	(30.83, -32.36, -70.32)
17:19646695		A>T	E:81	(27.88, -29.87, -74.63)
17:19646691	rs368807570 COSM976455	A>V	E:82	(30.52, -27.88, -75.42)
17:19646692	rs372399759	A>T	E:82	(30.52, -27.88, -75.42)
17:19646680		V>M	E:86	(34.92, -23.55, -85.89)
17:19646670	rs372500641	T>M	E:89	(38.24, -16.83, -92.19)
17:19646668	rs371210688	P>S	E:90	(41.01, -14.39, -93.28)
17:19646658		Q>L	E:93	(40.64, -13.57, -87.62)
17:19646650	COSM3515078	E>Q	E:96	(32.95, -15.85, -81.09)
17:19646641	rs201501891	I>L	E:99	(28.92, -25.65, -83.41)
17:19646634		S>L	E:101	(24.64, -28.19, -78.72)
17:19646611	rs140767140	V>I	E:109	(11.85, -44.29, -78.57)
17:19646577		T>I	E:120	(14.02, -49.35, -75.65)
17:19646566		M>V	E:124	(16.11, -43.30, -73.30)
17:19646556		A>V	E:127	(17.94, -38.51, -75.49)
17:19646557	rs536804477	A>T	E:127	(17.94, -38.51, -75.49)
17:19646551		A>T	E:129	(22.10, -36.77, -72.85)
17:19646545	rs376130132	G>R	E:131	(17.86, -32.99, -73.19)
17:19645922	rs146746671	P>L	E:138	(7.36, -50.50, -75.72)
17:19645923		P>T	E:138	(7.36, -50.50, -75.72)
17:19645919		S>L	E:139	(7.16, -54.23, -78.34)
17:19645898	rs545815877 COSM182528	A>V	E:146	(6.63, -54.01, -71.78)
17:19645895		S>N	E:147	(4.97, -54.70, -68.32)
17:19645871		Q>R	E:155	(9.98, -47.08, -59.76)
17:19645869		Y>D	E:156	(14.38, -46.32, -60.55)
17:19645524		D>G	E:160	(6.13, -35.73, -66.46)
17:19645522		L>V	E:161	(10.62, -35.64, -68.76)
17:19645513		V>I	E:164	(5.92, -45.67, -70.71)
17:19645492		E>K	E:171	(-2.16, -48.20, -79.09)
17:19645488	rs56333309	T>S	E:172	(1.73, -46.87, -82.33)
17:19645485	rs368399148	T>M	E:173	(-1.25, -45.26, -85.11)
17:19645469	rs569989170	E>D	E:178	(0.76, -36.36, -80.70)
17:19645462	rs200726755	D>N	E:181	(10.89, -32.61, -81.77)
17:19645458	rs145697414	H>R	E:182	(13.94, -37.47, -83.53)
17:19645454	rs567741792	I>M	E:183	(10.76, -40.25, -84.52)
17:19645452	rs149784212	L>P	E:184	(14.44, -43.87, -82.94)
17:19645444		G>S	E:187	(12.46, -52.46, -87.53)
17:19645432		V>M	E:191	(6.74, -49.86, -90.33)
17:19645419		I>T	E:195	(7.20, -44.00, -88.83)
17:19645413	rs139173953	T>M	E:197	(4.24, -40.85, -93.63)
17:19645399		H>N	E:202	(4.00, -32.87, -87.28)
17:19645368		G>E	E:212	(17.59, -57.29, -94.15)
17:19645362		S>N	E:214	(23.14, -59.63, -93.71)
17:19645341		N>T	E:221	(42.70, -69.01, -99.59)
17:19645317		R>Q	E:229	(34.67, -70.95, -83.85)
17:19644522	rs147275012	R>C	E:230	(34.83, -65.56, -85.47)
17:19644510		G>R	E:234	(25.86, -64.79, -84.70)
17:19644506		K>I	E:235	(22.79, -67.03, -87.61)
17:19644504		F>L	E:236	(22.58, -70.06, -84.98)
17:19644499		M>I	E:237	(23.09, -64.91, -80.91)
17:19644501		M>V	E:237	(23.09, -64.91, -80.91)
17:19644498		N>D	E:238	(18.30, -64.29, -79.88)
17:19644480	rs576269061	V>M	E:244	(23.49, -57.61, -87.31)
17:19644467		Y>C	E:248	(23.16, -64.26, -97.35)
17:19644462		L>F	E:250	(28.04, -65.73, -100.45)
17:19644456	rs200401527	D>N	E:252	(33.50, -71.65, -104.18)
17:19644449		S>L	E:254	(34.93, -75.82, -103.19)
17:19643789	rs141568499	E>A	E:269	(31.78, -76.76, -79.46)
17:19643781		G>R	E:272	(25.10, -79.71, -78.27)
17:19643762	rs376671939 COSM1710009	S>C	E:278	(20.63, -75.53, -74.07)
17:19643759		R>Q	E:279	(21.37, -72.98, -69.38)
17:19643760	rs554254701	R>W	E:279	(21.37, -72.98, -69.38)
17:19643757		D>H	E:280	(23.00, -71.16, -73.62)
17:19643753	rs143872646	Y>C	E:281	(19.08, -72.30, -78.89)
17:19643711	rs375946144	G>D	E:295	(8.46, -72.22, -94.35)
17:19643699	rs142078447	G>D	E:299	(12.26, -77.32, -100.26)
17:19643684	rs60739355	Y>F	E:304	(22.96, -79.55, -88.33)
17:19643672	rs3744692	G>E	E:308	(10.20, -78.24, -84.74)
17:19643673		G>R	E:308	(10.20, -78.24, -84.74)
17:19643664	rs201594817	A>T	E:311	(4.89, -75.42, -78.02)
17:19643658	rs140881083	R>C	E:313	(7.61, -70.42, -79.17)
17:19643654	rs561218301	Y>C	E:314	(13.65, -75.92, -80.86)
17:19642975		L>P	E:320	(19.84, -74.66, -95.83)
17:19642972	rs113078423	T>M	E:321	(22.77, -76.84, -98.95)
17:19642970		D>N	E:322	(23.15, -76.10, -103.08)
17:19642967		V>M	E:323	(20.23, -72.14, -101.69)
17:19642958		Q>E	E:326	(14.81, -66.53, -106.84)
17:19642951		P>L	E:328	(11.43, -68.43, -100.08)
17:19642952	rs2228100	P>A	E:328	(11.43, -68.43, -100.08)
17:19642922		V>M	E:338	(17.69, -70.81, -90.92)
17:19642912	rs145465198	I>T	E:341	(25.00, -72.08, -98.08)
17:19642910	rs138305312	V>M	E:342	(24.46, -69.10, -101.87)
17:19642904		V>M	E:344	(29.49, -67.57, -105.56)
17:19642900	rs200102864	R>H	E:345	(31.93, -69.77, -110.29)
17:19642901		R>C	E:345	(31.93, -69.77, -110.29)
17:19642885	rs141508989	A>V	E:350	(29.43, -61.60, -104.80)
17:19642880		Q>E	E:352	(26.59, -59.01, -109.54)
17:19642864		R>H	E:357	(19.65, -59.00, -103.24)
17:19642856		P>S	E:360	(22.69, -54.35, -96.30)
17:19642853		L>V	E:361	(22.19, -53.11, -91.19)
17:19642850		A>T	E:362	(25.35, -55.77, -92.55)
17:19642826	rs149835317	D>N	E:370	(44.16, -57.08, -96.72)
17:19642405	rs377431592	I>V	E:373	(38.70, -56.90, -97.23)
17:19642393		I>V	E:377	(34.36, -52.32, -98.57)
17:19642390		A>T	E:378	(34.50, -50.29, -102.61)
17:19642384	rs368982561	T>A	E:380	(29.62, -52.70, -101.60)
17:19642372		G>R	E:384	(28.03, -51.92, -92.15)
17:19642365		A>V	E:386	(32.66, -56.82, -90.73)
17:19642355		D>E	E:389	(33.76, -60.97, -86.56)
17:19642357	COSM3889421	D>N	E:389	(33.76, -60.97, -86.56)
17:19642353		V>D	E:390	(30.02, -61.25, -86.64)
17:19642348	rs114721010	V>I	E:392	(31.54, -56.91, -82.83)
17:19642338		T>N	E:395	(29.70, -53.07, -79.63)
17:19642315		G>S	E:403	(21.76, -47.46, -92.23)
17:19642312	rs146191728	V>M	E:404	(21.75, -47.51, -96.14)
17:19641758		G>S	E:408	(18.07, -46.91, -93.36)
17:19641745		Y>S	E:412	(21.87, -45.62, -82.20)
17:19641742		H>R	E:413	(25.37, -46.56, -80.78)
17:19641725	rs113168621	E>K	E:419	(25.76, -35.69, -82.97)
17:19641715		S>F	E:422	(20.86, -32.69, -80.96)
17:19641709	rs368634302	R>H	E:424	(25.66, -29.79, -84.49)
17:19641710	rs143130305	R>C	E:424	(25.66, -29.79, -84.49)
17:19641706	rs200539114	R>H	E:425	(21.94, -22.80, -82.76)
17:19641707		R>C	E:425	(21.94, -22.80, -82.76)
17:19641703	rs375380124	S>Y	E:426	(25.63, -22.39, -86.57)
17:19641695	rs202164433	V>M	E:429	(29.75, -13.69, -82.34)
17:19641662		V>I	E:440	(32.56, -3.87, -99.88)
17:19641656		Y>N	E:442	(27.52, -2.18, -96.56)
17:19641653	COSM344488	P>T	E:443	(25.09, -0.52, -101.15)
17:19641649	COSM1381457	P>L	E:444	(26.31, 2.19, -103.69)
17:19641643	rs374060290	P>L	E:446	(31.33, -0.22, -107.68)

Position	Variant	AA Change	PDB Chain Position	Structure Coordinates
17:19648427	COSM1244818	E>K	E:5	(-2.57, -35.73, -70.99)
17:19646691	COSM976455	A>V	E:82	(30.52, -27.88, -75.42)
17:19645938	COSM4984856	S>A	E:133	(11.97, -35.49, -73.63)
17:19644516	COSM2156905	A>T	E:232	(27.68, -69.57, -85.60)
17:19643676	COSM3819024	T>P	E:307	(13.38, -79.99, -86.62)
17:19642335	COSM1718012	L>S	E:396	(32.59, -50.46, -80.92)
17:19642332	COSM3734349	H>L	E:397	(33.07, -45.99, -78.24)
17:19641725	COSM2156134	E>K	E:419	(25.76, -35.69, -82.97)

4H80.E | ALDH3A1.

4H80.E | ALDH3A1

General Structure Information

Variant Set Distributions

Ripley’s K Analysis Plots

Variant Set Comparisons

Mapped Variants

[+] ExAC Missense Variants

[+] COSMIC Missense Variants