FMO DATABASE

FMODB ID: X6GJZ

Calculation Name: 4H6J-B-Xray41

Preferred Name: Aryl hydrocarbon receptor nuclear translocator

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4H6J

Chain ID: B

ChEMBL ID: CHEMBL5618

UniProt ID: P27540

Base Structure: X-ray

Registration Date: 2019-02-15

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	167
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1098259.073167
FMO2-HF: Nuclear repulsion	1047330.706887
FMO2-HF: Total energy	-50928.366281
FMO2-MP2: Total energy	-51073.54499

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(B:355:ACE)

Summations of interaction energy for fragment #1(B:355:ACE)

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.
0.834	1.988	-0.012	-0.591	-0.55	-0.001

Interaction energy analysis for fragmet #1(B:355:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.003

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	B	357	VAL	0	0.028	0.022	3.833	0.426	1.580	-0.012	-0.591	-0.550	-0.001
4	B	358	CYS	0	-0.020	-0.005	5.547	0.621	0.621	0.000	0.000	0.000	0.000
5	B	359	GLN	0	0.022	0.001	7.221	-0.142	-0.142	0.000	0.000	0.000	0.000
6	B	360	PRO	0	0.017	0.012	9.752	0.035	0.035	0.000	0.000	0.000	0.000
7	B	361	THR	0	-0.015	0.006	13.201	0.054	0.054	0.000	0.000	0.000	0.000
8	B	362	ARG	1	0.887	0.930	13.548	-0.164	-0.164	0.000	0.000	0.000	0.000
9	B	363	PHE	0	-0.009	0.003	17.219	0.030	0.030	0.000	0.000	0.000	0.000
10	B	364	ILE	0	0.019	0.004	19.860	-0.015	-0.015	0.000	0.000	0.000	0.000
11	B	365	SER	0	-0.025	-0.036	22.513	0.008	0.008	0.000	0.000	0.000	0.000
12	B	366	ARG	1	0.877	0.954	26.164	-0.069	-0.069	0.000	0.000	0.000	0.000
13	B	367	HIS	0	0.030	0.028	29.431	0.006	0.006	0.000	0.000	0.000	0.000
14	B	368	ASN	0	0.071	0.047	32.668	-0.001	-0.001	0.000	0.000	0.000	0.000
15	B	369	ILE	0	0.055	0.017	35.872	0.000	0.000	0.000	0.000	0.000	0.000
16	B	370	GLU	-1	-0.921	-0.954	37.934	0.030	0.030	0.000	0.000	0.000	0.000
17	B	371	GLY	0	0.053	0.032	34.796	-0.001	-0.001	0.000	0.000	0.000	0.000
18	B	372	ILE	0	-0.073	-0.028	34.070	0.003	0.003	0.000	0.000	0.000	0.000
19	B	373	PHE	0	0.016	0.013	27.372	0.002	0.002	0.000	0.000	0.000	0.000
20	B	374	THR	0	0.028	-0.012	31.905	0.001	0.001	0.000	0.000	0.000	0.000
21	B	375	PHE	0	-0.038	-0.025	24.399	0.002	0.002	0.000	0.000	0.000	0.000
22	B	376	VAL	0	0.026	0.012	24.601	-0.003	-0.003	0.000	0.000	0.000	0.000
23	B	377	ASP	-1	-0.735	-0.823	19.812	0.183	0.183	0.000	0.000	0.000	0.000
24	B	378	HIS	0	0.126	0.057	17.119	-0.024	-0.024	0.000	0.000	0.000	0.000
25	B	379	ARG	1	0.831	0.905	14.722	-0.205	-0.205	0.000	0.000	0.000	0.000
26	B	380	CYS	0	-0.025	0.001	18.429	0.001	0.001	0.000	0.000	0.000	0.000
27	B	381	VAL	0	0.005	0.020	19.750	-0.006	-0.006	0.000	0.000	0.000	0.000
28	B	382	ALA	0	0.007	-0.001	15.301	-0.008	-0.008	0.000	0.000	0.000	0.000
29	B	383	THR	0	-0.066	-0.041	17.435	-0.010	-0.010	0.000	0.000	0.000	0.000
30	B	384	VAL	0	-0.003	-0.008	18.820	-0.014	-0.014	0.000	0.000	0.000	0.000
31	B	385	GLY	0	0.014	0.012	21.411	-0.012	-0.012	0.000	0.000	0.000	0.000
32	B	386	TYR	0	-0.076	-0.051	22.849	0.000	0.000	0.000	0.000	0.000	0.000
33	B	387	GLN	0	0.033	0.008	23.415	0.016	0.016	0.000	0.000	0.000	0.000
34	B	388	PRO	0	0.080	0.024	24.321	-0.009	-0.009	0.000	0.000	0.000	0.000
35	B	389	GLN	0	0.012	0.006	26.869	-0.004	-0.004	0.000	0.000	0.000	0.000
36	B	390	GLU	-1	-0.869	-0.919	28.187	0.081	0.081	0.000	0.000	0.000	0.000
37	B	391	LEU	0	0.005	0.001	26.110	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	392	LEU	0	-0.013	-0.003	29.959	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	393	GLY	0	-0.013	0.009	32.144	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	394	LYS	1	0.927	0.988	33.322	-0.057	-0.057	0.000	0.000	0.000	0.000
41	B	395	ASN	0	0.000	-0.004	34.081	0.002	0.002	0.000	0.000	0.000	0.000
42	B	396	ILE	0	0.045	0.020	28.351	0.001	0.001	0.000	0.000	0.000	0.000
43	B	397	VAL	0	0.025	0.004	32.341	0.000	0.000	0.000	0.000	0.000	0.000
44	B	398	GLU	-1	-0.869	-0.929	34.685	0.040	0.040	0.000	0.000	0.000	0.000
45	B	399	PHE	0	-0.046	-0.022	29.911	0.000	0.000	0.000	0.000	0.000	0.000
46	B	400	CYS	0	-0.037	0.016	30.897	0.000	0.000	0.000	0.000	0.000	0.000
47	B	401	HIS	0	0.053	0.041	31.946	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	402	PRO	0	0.045	0.025	33.666	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	403	GLU	-1	-0.789	-0.871	35.530	0.005	0.005	0.000	0.000	0.000	0.000
50	B	404	ASP	-1	-0.768	-0.879	31.846	0.012	0.012	0.000	0.000	0.000	0.000
51	B	405	GLN	0	-0.012	-0.011	34.948	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	406	GLN	0	-0.007	-0.008	36.673	0.002	0.002	0.000	0.000	0.000	0.000
53	B	407	LEU	0	0.041	0.029	32.900	0.000	0.000	0.000	0.000	0.000	0.000
54	B	408	LEU	0	-0.020	-0.015	31.183	0.000	0.000	0.000	0.000	0.000	0.000
55	B	409	ARG	1	0.835	0.890	34.541	-0.019	-0.019	0.000	0.000	0.000	0.000
56	B	410	ASP	-1	-0.824	-0.912	37.786	0.012	0.012	0.000	0.000	0.000	0.000
57	B	411	SER	0	-0.036	-0.023	32.093	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	412	PHE	0	-0.009	-0.002	32.615	0.001	0.001	0.000	0.000	0.000	0.000
59	B	413	GLN	0	0.016	0.007	36.165	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	414	GLN	0	-0.042	-0.032	36.419	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	415	VAL	0	0.000	0.008	32.112	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	416	VAL	0	0.058	0.042	35.209	0.000	0.000	0.000	0.000	0.000	0.000
63	B	417	LYS	1	0.935	0.981	38.009	-0.011	-0.011	0.000	0.000	0.000	0.000
64	B	418	LEU	0	-0.061	-0.016	33.679	-0.002	-0.002	0.000	0.000	0.000	0.000
65	B	419	LYS	1	0.919	0.968	36.604	-0.011	-0.011	0.000	0.000	0.000	0.000
66	B	420	GLY	0	0.065	0.047	33.664	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	421	GLN	0	-0.092	-0.045	31.939	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	422	VAL	0	0.003	-0.002	26.513	0.002	0.002	0.000	0.000	0.000	0.000
69	B	423	LEU	0	0.017	0.024	29.849	-0.005	-0.005	0.000	0.000	0.000	0.000
70	B	424	SER	0	-0.078	-0.040	26.546	0.006	0.006	0.000	0.000	0.000	0.000
71	B	425	VAL	0	0.001	0.015	28.065	-0.004	-0.004	0.000	0.000	0.000	0.000
72	B	426	MET	0	-0.012	-0.005	24.801	0.005	0.005	0.000	0.000	0.000	0.000
73	B	427	PHE	0	0.000	-0.002	27.427	-0.002	-0.002	0.000	0.000	0.000	0.000
74	B	428	ARG	1	0.835	0.903	27.249	-0.008	-0.008	0.000	0.000	0.000	0.000
75	B	429	PHE	0	0.005	-0.004	25.829	0.001	0.001	0.000	0.000	0.000	0.000
76	B	430	ARG	1	0.853	0.944	26.959	-0.041	-0.041	0.000	0.000	0.000	0.000
77	B	431	SER	0	0.040	0.027	24.233	0.004	0.004	0.000	0.000	0.000	0.000
78	B	432	LYS	1	0.898	0.947	25.490	-0.084	-0.084	0.000	0.000	0.000	0.000
79	B	433	ASN	0	-0.027	-0.026	23.200	-0.008	-0.008	0.000	0.000	0.000	0.000
80	B	434	GLN	0	-0.026	-0.023	27.182	-0.009	-0.009	0.000	0.000	0.000	0.000
81	B	435	GLU	-1	-0.915	-0.930	23.143	0.042	0.042	0.000	0.000	0.000	0.000
82	B	436	TRP	0	-0.006	-0.020	26.645	0.005	0.005	0.000	0.000	0.000	0.000
83	B	437	LEU	0	-0.005	0.012	21.419	-0.005	-0.005	0.000	0.000	0.000	0.000
84	B	438	TRP	0	0.060	0.029	23.405	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	439	MET	0	-0.005	0.013	21.418	0.007	0.007	0.000	0.000	0.000	0.000
86	B	440	ARG	1	0.977	0.988	22.352	-0.007	-0.007	0.000	0.000	0.000	0.000
87	B	441	THR	0	0.005	-0.016	23.068	0.008	0.008	0.000	0.000	0.000	0.000
88	B	442	SER	0	-0.071	-0.044	23.954	-0.008	-0.008	0.000	0.000	0.000	0.000
89	B	443	SER	0	-0.020	-0.030	25.762	0.008	0.008	0.000	0.000	0.000	0.000
90	B	444	PHE	0	0.024	0.007	25.712	-0.005	-0.005	0.000	0.000	0.000	0.000
91	B	445	THR	0	0.034	0.015	30.624	0.005	0.005	0.000	0.000	0.000	0.000
92	B	446	PHE	0	-0.034	-0.005	31.416	0.000	0.000	0.000	0.000	0.000	0.000
93	B	447	GLN	0	-0.005	-0.023	33.517	0.000	0.000	0.000	0.000	0.000	0.000
94	B	448	ASN	0	-0.046	-0.027	35.438	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	449	PRO	0	0.043	0.011	36.029	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	450	TYR	0	-0.060	-0.040	37.579	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	451	SER	0	-0.017	0.003	40.277	0.000	0.000	0.000	0.000	0.000	0.000
98	B	452	ASP	-1	-0.831	-0.915	41.978	0.022	0.022	0.000	0.000	0.000	0.000
99	B	453	GLU	-1	-0.942	-0.943	39.823	0.031	0.031	0.000	0.000	0.000	0.000
100	B	454	ILE	0	0.023	0.035	39.756	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	455	GLU	-1	-0.849	-0.907	36.962	0.026	0.026	0.000	0.000	0.000	0.000
102	B	456	TYR	0	-0.015	0.024	30.792	0.002	0.002	0.000	0.000	0.000	0.000
103	B	457	ILE	0	0.008	0.000	30.530	-0.002	-0.002	0.000	0.000	0.000	0.000
104	B	458	ILE	0	-0.019	-0.001	25.908	0.006	0.006	0.000	0.000	0.000	0.000
105	B	459	CYS	0	-0.026	-0.014	26.430	-0.008	-0.008	0.000	0.000	0.000	0.000
106	B	460	THR	0	0.001	0.000	20.055	0.015	0.015	0.000	0.000	0.000	0.000
107	B	461	ASN	0	-0.035	-0.011	21.909	-0.022	-0.022	0.000	0.000	0.000	0.000
108	B	462	THR	0	0.018	-0.016	17.086	0.023	0.023	0.000	0.000	0.000	0.000
109	B	463	ASN	0	0.040	0.018	17.893	-0.027	-0.027	0.000	0.000	0.000	0.000
110	B	464	VAL	0	-0.067	-0.031	17.806	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	465	LYS	1	0.970	0.965	17.146	0.089	0.089	0.000	0.000	0.000	0.000
112	B	466	ASN	0	-0.013	-0.013	21.147	-0.007	-0.007	0.000	0.000	0.000	0.000
113	B	467	NME	0	0.021	0.033	24.635	0.004	0.004	0.000	0.000	0.000	0.000
114	A	411	HOH	0	-0.001	-0.003	33.106	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	452	HOH	0	0.005	0.010	11.626	0.006	0.006	0.000	0.000	0.000	0.000
116	A	461	HOH	0	0.029	0.030	36.211	0.000	0.000	0.000	0.000	0.000	0.000
117	A	470	HOH	0	0.007	0.005	30.158	0.001	0.001	0.000	0.000	0.000	0.000
118	B	502	HOH	0	-0.045	-0.036	33.691	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	504	HOH	0	-0.038	-0.023	34.457	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	505	HOH	0	-0.031	-0.023	31.019	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	507	HOH	0	-0.006	-0.004	32.042	0.000	0.000	0.000	0.000	0.000	0.000
122	B	508	HOH	0	-0.003	-0.001	39.156	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	509	HOH	0	-0.063	-0.046	23.949	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	511	HOH	0	-0.015	-0.009	37.738	0.001	0.001	0.000	0.000	0.000	0.000
125	B	512	HOH	0	-0.034	-0.016	18.733	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	513	HOH	0	-0.015	-0.011	31.855	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	516	HOH	0	-0.020	-0.013	40.560	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	518	HOH	0	-0.034	-0.019	38.415	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	522	HOH	0	-0.036	-0.026	35.187	0.000	0.000	0.000	0.000	0.000	0.000
130	B	523	HOH	0	-0.013	-0.015	33.457	0.001	0.001	0.000	0.000	0.000	0.000
131	B	524	HOH	0	0.006	0.000	16.836	0.006	0.006	0.000	0.000	0.000	0.000
132	B	525	HOH	0	-0.002	-0.015	38.094	0.001	0.001	0.000	0.000	0.000	0.000
133	B	526	HOH	0	-0.036	-0.024	38.868	0.000	0.000	0.000	0.000	0.000	0.000
134	B	527	HOH	0	0.038	0.026	34.808	0.002	0.002	0.000	0.000	0.000	0.000
135	B	528	HOH	0	0.001	0.014	21.319	0.001	0.001	0.000	0.000	0.000	0.000
136	B	530	HOH	0	0.004	-0.003	37.545	0.001	0.001	0.000	0.000	0.000	0.000
137	B	531	HOH	0	-0.015	-0.013	15.317	0.008	0.008	0.000	0.000	0.000	0.000
138	B	532	HOH	0	-0.021	-0.016	25.199	0.002	0.002	0.000	0.000	0.000	0.000
139	B	535	HOH	0	0.002	0.002	17.384	-0.006	-0.006	0.000	0.000	0.000	0.000
140	B	536	HOH	0	-0.030	-0.013	42.688	0.000	0.000	0.000	0.000	0.000	0.000
141	B	537	HOH	0	-0.010	-0.011	35.705	0.000	0.000	0.000	0.000	0.000	0.000
142	B	538	HOH	0	0.012	-0.007	14.623	0.010	0.010	0.000	0.000	0.000	0.000
143	B	540	HOH	0	0.042	0.023	40.433	0.000	0.000	0.000	0.000	0.000	0.000
144	B	541	HOH	0	0.014	0.006	17.588	0.002	0.002	0.000	0.000	0.000	0.000
145	B	542	HOH	0	0.018	0.022	28.970	0.002	0.002	0.000	0.000	0.000	0.000
146	B	543	HOH	0	-0.029	-0.033	38.019	0.000	0.000	0.000	0.000	0.000	0.000
147	B	544	HOH	0	0.009	0.012	40.555	0.000	0.000	0.000	0.000	0.000	0.000
148	B	545	HOH	0	-0.030	-0.032	32.009	0.000	0.000	0.000	0.000	0.000	0.000
149	B	546	HOH	0	0.007	-0.010	21.664	-0.006	-0.006	0.000	0.000	0.000	0.000
150	B	547	HOH	0	-0.047	-0.040	39.324	0.000	0.000	0.000	0.000	0.000	0.000
151	B	549	HOH	0	-0.010	-0.004	39.797	0.000	0.000	0.000	0.000	0.000	0.000
152	B	551	HOH	0	0.023	0.013	27.397	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	554	HOH	0	-0.017	-0.018	34.804	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	555	HOH	0	-0.004	-0.001	41.072	0.001	0.001	0.000	0.000	0.000	0.000
155	B	558	HOH	0	0.003	0.007	14.578	-0.013	-0.013	0.000	0.000	0.000	0.000
156	B	559	HOH	0	0.031	0.019	17.480	0.002	0.002	0.000	0.000	0.000	0.000
157	B	562	HOH	0	0.002	0.000	12.095	0.000	0.000	0.000	0.000	0.000	0.000
158	B	565	HOH	0	-0.015	-0.005	36.455	0.001	0.001	0.000	0.000	0.000	0.000
159	B	566	HOH	0	0.018	0.010	34.082	0.001	0.001	0.000	0.000	0.000	0.000
160	B	568	HOH	0	0.005	-0.012	36.795	0.001	0.001	0.000	0.000	0.000	0.000
161	B	569	HOH	0	0.029	0.012	31.007	0.001	0.001	0.000	0.000	0.000	0.000
162	B	571	HOH	0	0.024	0.009	33.271	0.001	0.001	0.000	0.000	0.000	0.000
163	B	574	HOH	0	-0.027	-0.019	43.728	0.000	0.000	0.000	0.000	0.000	0.000
164	B	575	HOH	0	-0.001	-0.019	39.693	0.001	0.001	0.000	0.000	0.000	0.000
165	B	576	HOH	0	-0.053	-0.050	37.837	0.001	0.001	0.000	0.000	0.000	0.000
166	B	578	HOH	0	-0.038	-0.028	41.249	0.000	0.000	0.000	0.000	0.000	0.000
167	B	579	HOH	0	-0.040	-0.022	12.628	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:355:ACE)