FMO DATABASE

FMODB ID: XMN7Z

Calculation Name: 1JI7-A-Xray25

Preferred Name: Transcription factor ETV6

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1JI7

Chain ID: A

ChEMBL ID: CHEMBL2401606

UniProt ID: P41212

Base Structure: X-ray

Registration Date: 2018-07-25

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	140
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-691732.0455
FMO2-HF: Nuclear repulsion	654565.203007
FMO2-HF: Total energy	-37166.842493
FMO2-MP2: Total energy	-37274.694045

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:15:SER)

Summations of interaction energy for fragment #1(A:15:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-6.189	-3.852	-0.021	-1.069	-1.247	0.003

Interaction energy analysis for fragmet #1(A:15:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.006

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	17	ARG	1	0.857	0.923	3.801	-0.651	1.556	-0.018	-1.053	-1.137	0.003
4	A	18	LEU	0	0.030	0.029	5.615	-0.601	-0.573	-0.001	-0.004	-0.022	0.000
5	A	19	PRO	0	0.083	0.039	9.396	0.332	0.332	0.000	0.000	0.000	0.000
6	A	20	ALA	0	-0.003	-0.032	11.797	0.049	0.049	0.000	0.000	0.000	0.000
7	A	21	HIS	0	0.019	0.035	13.962	0.077	0.077	0.000	0.000	0.000	0.000
8	A	22	LEU	0	0.025	0.019	13.663	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	23	ARG	1	0.853	0.931	9.783	-0.597	-0.597	0.000	0.000	0.000	0.000
10	A	24	LEU	0	-0.009	0.035	13.628	0.041	0.041	0.000	0.000	0.000	0.000
11	A	25	GLN	0	-0.010	-0.031	15.853	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	26	PRO	0	0.108	0.048	14.971	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	27	ILE	0	0.021	0.020	17.754	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	28	TYR	0	-0.012	-0.005	20.258	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	29	TRP	0	-0.026	0.025	14.297	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	30	SER	0	0.025	-0.003	21.145	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	31	ARG	1	0.838	0.873	23.007	0.102	0.102	0.000	0.000	0.000	0.000
18	A	32	ASP	-1	-0.890	-0.943	23.933	-0.133	-0.133	0.000	0.000	0.000	0.000
19	A	33	ASP	-1	-0.736	-0.850	19.434	-0.057	-0.057	0.000	0.000	0.000	0.000
20	A	34	VAL	0	-0.041	-0.014	19.098	-0.032	-0.032	0.000	0.000	0.000	0.000
21	A	35	ALA	0	0.058	0.037	19.489	-0.045	-0.045	0.000	0.000	0.000	0.000
22	A	36	GLN	0	-0.015	-0.011	18.350	-0.062	-0.062	0.000	0.000	0.000	0.000
23	A	37	TRP	0	0.002	-0.009	12.575	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	38	LEU	0	0.030	0.016	15.174	-0.101	-0.101	0.000	0.000	0.000	0.000
25	A	39	LYS	1	0.953	0.993	16.810	0.269	0.269	0.000	0.000	0.000	0.000
26	A	40	TRP	0	-0.074	-0.054	7.913	0.022	0.022	0.000	0.000	0.000	0.000
27	A	41	ALA	0	0.056	0.013	12.021	-0.163	-0.163	0.000	0.000	0.000	0.000
28	A	42	GLU	-1	-0.779	-0.867	12.769	-0.594	-0.594	0.000	0.000	0.000	0.000
29	A	43	ASN	0	-0.023	-0.020	13.701	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	44	GLU	-1	-0.844	-0.875	5.776	-3.471	-3.471	0.000	0.000	0.000	0.000
31	A	45	PHE	0	-0.029	-0.029	6.749	-0.491	-0.491	0.000	0.000	0.000	0.000
32	A	46	SER	0	-0.064	-0.014	10.694	0.142	0.142	0.000	0.000	0.000	0.000
33	A	47	LEU	0	-0.048	-0.003	13.649	0.098	0.098	0.000	0.000	0.000	0.000
34	A	48	ARG	1	0.805	0.874	16.132	0.371	0.371	0.000	0.000	0.000	0.000
35	A	49	PRO	0	-0.001	0.002	19.447	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	50	ILE	0	-0.042	0.000	17.259	0.021	0.021	0.000	0.000	0.000	0.000
37	A	51	ASP	-1	-0.828	-0.894	21.630	-0.195	-0.195	0.000	0.000	0.000	0.000
38	A	52	SER	0	0.011	0.011	23.478	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	53	ASN	0	-0.069	-0.035	24.558	0.017	0.017	0.000	0.000	0.000	0.000
40	A	54	THR	0	0.021	0.013	22.807	0.008	0.008	0.000	0.000	0.000	0.000
41	A	55	PHE	0	0.002	-0.011	20.551	0.011	0.011	0.000	0.000	0.000	0.000
42	A	56	GLU	-1	-0.842	-0.881	24.858	-0.123	-0.123	0.000	0.000	0.000	0.000
43	A	57	MET	0	-0.072	-0.025	24.846	0.016	0.016	0.000	0.000	0.000	0.000
44	A	58	ASN	0	0.001	0.003	24.585	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	59	GLY	0	0.083	0.021	21.499	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	60	LYS	1	0.886	0.943	22.124	0.024	0.024	0.000	0.000	0.000	0.000
47	A	61	ALA	0	-0.014	-0.004	24.526	0.000	0.000	0.000	0.000	0.000	0.000
48	A	62	LEU	0	0.035	0.019	18.711	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	63	LEU	0	-0.017	-0.011	18.469	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	64	LEU	0	-0.034	0.002	22.062	0.007	0.007	0.000	0.000	0.000	0.000
51	A	65	LEU	0	-0.037	0.013	23.093	0.001	0.001	0.000	0.000	0.000	0.000
52	A	66	THR	0	0.012	0.027	23.127	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	67	LYS	1	0.870	0.912	17.262	0.332	0.332	0.000	0.000	0.000	0.000
54	A	68	GLU	-1	-0.904	-0.941	21.775	-0.162	-0.162	0.000	0.000	0.000	0.000
55	A	69	ASP	-1	-0.798	-0.900	24.839	-0.152	-0.152	0.000	0.000	0.000	0.000
56	A	70	PHE	0	-0.039	-0.025	17.912	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	71	ARG	1	0.855	0.912	21.060	0.238	0.238	0.000	0.000	0.000	0.000
58	A	72	TYR	0	0.020	0.031	23.245	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	73	ARG	1	0.902	0.953	24.133	0.177	0.177	0.000	0.000	0.000	0.000
60	A	74	SER	0	0.026	0.032	20.217	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	75	PRO	0	0.048	0.026	22.147	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	76	HIS	0	0.030	0.027	20.769	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	77	SER	0	0.037	0.013	16.851	-0.039	-0.039	0.000	0.000	0.000	0.000
64	A	78	GLY	0	0.007	0.019	17.250	-0.042	-0.042	0.000	0.000	0.000	0.000
65	A	79	ASP	-1	-0.856	-0.931	17.856	-0.452	-0.452	0.000	0.000	0.000	0.000
66	A	80	GLU	-1	-0.898	-0.961	11.047	-1.160	-1.160	0.000	0.000	0.000	0.000
67	A	81	LEU	0	0.062	0.020	13.172	-0.044	-0.044	0.000	0.000	0.000	0.000
68	A	82	TYR	0	-0.046	-0.046	14.720	0.019	0.019	0.000	0.000	0.000	0.000
69	A	83	GLU	-1	-0.740	-0.867	12.358	-0.314	-0.314	0.000	0.000	0.000	0.000
70	A	84	LEU	0	0.020	0.040	8.921	0.038	0.038	0.000	0.000	0.000	0.000
71	A	85	LEU	0	0.002	-0.003	10.997	0.070	0.070	0.000	0.000	0.000	0.000
72	A	86	GLN	0	-0.032	-0.011	13.428	0.133	0.133	0.000	0.000	0.000	0.000
73	A	87	HIS	0	0.004	0.001	4.766	0.037	0.101	-0.001	-0.004	-0.059	0.000
74	A	88	ILE	0	-0.017	-0.013	9.544	0.186	0.186	0.000	0.000	0.000	0.000
75	A	89	LEU	0	-0.049	-0.026	10.493	0.153	0.153	0.000	0.000	0.000	0.000
76	A	90	LYS	1	0.885	0.954	7.931	0.096	0.096	0.000	0.000	0.000	0.000
77	A	91	GLN	0	-0.113	-0.051	5.755	-0.382	-0.382	0.000	0.000	0.000	0.000
78	A	0	NME	0	0.012	0.026	9.706	0.106	0.106	0.000	0.000	0.000	0.000
79	A	1001	SO4	-2	-1.752	-1.838	26.260	-0.527	-0.527	0.000	0.000	0.000	0.000
80	A	1002	HOH	0	-0.037	-0.020	19.287	0.001	0.001	0.000	0.000	0.000	0.000
81	A	1003	HOH	0	-0.016	-0.011	20.863	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	1004	HOH	0	-0.042	-0.034	23.875	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	1005	HOH	0	-0.005	-0.019	19.288	0.024	0.024	0.000	0.000	0.000	0.000
84	A	1006	HOH	0	-0.044	-0.033	28.160	0.003	0.003	0.000	0.000	0.000	0.000
85	A	1007	HOH	0	0.001	-0.003	21.537	0.016	0.016	0.000	0.000	0.000	0.000
86	A	1008	HOH	0	0.019	0.004	17.627	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	1009	HOH	0	0.030	0.013	24.524	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	1010	HOH	0	-0.011	-0.016	23.657	0.001	0.001	0.000	0.000	0.000	0.000
89	A	1011	HOH	0	-0.002	0.003	24.223	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	1012	HOH	0	-0.018	-0.011	20.463	0.012	0.012	0.000	0.000	0.000	0.000
91	A	1013	HOH	0	-0.021	-0.014	19.401	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	1014	HOH	0	-0.040	-0.025	19.040	0.018	0.018	0.000	0.000	0.000	0.000
93	A	1015	HOH	0	0.035	0.022	27.707	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	1016	HOH	0	-0.026	-0.027	23.926	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	1017	HOH	0	0.049	0.030	21.998	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	1018	HOH	0	-0.043	-0.034	26.650	0.002	0.002	0.000	0.000	0.000	0.000
97	A	1019	HOH	0	0.053	0.033	25.764	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	1020	HOH	0	-0.060	-0.032	17.861	0.015	0.015	0.000	0.000	0.000	0.000
99	A	1021	HOH	0	-0.016	-0.022	23.321	0.006	0.006	0.000	0.000	0.000	0.000
100	A	1022	HOH	0	-0.038	-0.034	13.315	0.001	0.001	0.000	0.000	0.000	0.000
101	A	1023	HOH	0	-0.051	-0.043	27.035	0.007	0.007	0.000	0.000	0.000	0.000
102	A	1024	HOH	0	-0.015	-0.010	24.336	0.006	0.006	0.000	0.000	0.000	0.000
103	A	1025	HOH	0	0.007	0.008	18.463	0.024	0.024	0.000	0.000	0.000	0.000
104	A	1026	HOH	0	-0.014	0.000	23.260	0.009	0.009	0.000	0.000	0.000	0.000
105	A	1027	HOH	0	-0.050	-0.036	17.366	0.010	0.010	0.000	0.000	0.000	0.000
106	A	1028	HOH	0	-0.058	-0.050	20.959	0.016	0.016	0.000	0.000	0.000	0.000
107	A	1029	HOH	0	-0.049	-0.053	11.217	0.090	0.090	0.000	0.000	0.000	0.000
108	A	1030	HOH	0	-0.034	-0.027	22.315	0.008	0.008	0.000	0.000	0.000	0.000
109	A	1032	HOH	0	-0.013	-0.010	16.510	0.000	0.000	0.000	0.000	0.000	0.000
110	A	1033	HOH	0	0.013	-0.005	24.562	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	1034	HOH	0	-0.032	-0.035	20.698	0.014	0.014	0.000	0.000	0.000	0.000
112	A	1035	HOH	0	0.012	0.005	26.502	0.008	0.008	0.000	0.000	0.000	0.000
113	A	1036	HOH	0	-0.012	-0.021	24.536	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	1037	HOH	0	0.000	-0.003	25.834	0.009	0.009	0.000	0.000	0.000	0.000
115	A	1038	HOH	0	-0.039	-0.033	11.536	0.008	0.008	0.000	0.000	0.000	0.000
116	A	1039	HOH	0	0.040	0.024	15.486	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	1040	HOH	0	0.018	0.017	12.771	0.036	0.036	0.000	0.000	0.000	0.000
118	A	1041	HOH	0	-0.016	0.003	7.456	0.203	0.203	0.000	0.000	0.000	0.000
119	A	1042	HOH	0	-0.021	-0.022	25.793	0.001	0.001	0.000	0.000	0.000	0.000
120	A	1043	HOH	0	-0.018	-0.022	18.562	0.011	0.011	0.000	0.000	0.000	0.000
121	A	1044	HOH	0	-0.031	-0.021	15.092	0.019	0.019	0.000	0.000	0.000	0.000
122	A	1045	HOH	0	-0.047	-0.022	27.984	0.003	0.003	0.000	0.000	0.000	0.000
123	A	1047	HOH	0	-0.055	-0.033	23.482	0.004	0.004	0.000	0.000	0.000	0.000
124	A	1049	HOH	0	-0.014	-0.013	32.143	0.001	0.001	0.000	0.000	0.000	0.000
125	A	1050	HOH	0	0.005	0.016	15.557	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	1051	HOH	0	-0.034	-0.018	14.433	0.020	0.020	0.000	0.000	0.000	0.000
127	A	1052	HOH	0	-0.033	-0.031	28.331	0.001	0.001	0.000	0.000	0.000	0.000
128	A	1056	HOH	0	0.035	0.033	23.636	0.003	0.003	0.000	0.000	0.000	0.000
129	A	1057	HOH	0	-0.002	-0.001	23.329	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	1058	HOH	0	-0.038	-0.020	31.382	0.003	0.003	0.000	0.000	0.000	0.000
131	A	1059	HOH	0	-0.016	-0.036	16.052	0.020	0.020	0.000	0.000	0.000	0.000
132	A	1060	HOH	0	0.014	0.025	20.993	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	1061	HOH	0	0.002	0.002	8.676	0.040	0.040	0.000	0.000	0.000	0.000
134	A	1062	HOH	0	-0.010	-0.024	4.430	0.762	0.800	-0.001	-0.008	-0.029	0.000
135	A	1063	HOH	0	-0.006	0.002	9.163	0.147	0.147	0.000	0.000	0.000	0.000
136	A	1064	HOH	0	-0.032	-0.021	28.098	0.001	0.001	0.000	0.000	0.000	0.000
137	A	1065	HOH	0	-0.019	-0.020	18.765	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	1071	HOH	0	-0.012	-0.009	24.608	-0.006	-0.006	0.000	0.000	0.000	0.000
139	B	1006	HOH	0	0.061	0.042	28.751	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	1013	HOH	0	-0.022	-0.021	30.401	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:SER)