FMO DATABASE

FMODB ID: G5781

Calculation Name: 4M4X-A-Xray372

Preferred Name: Aryl hydrocarbon receptor

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4M4X

Chain ID: A

ChEMBL ID: CHEMBL6099

UniProt ID: P30561

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	126
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1095258.494503
FMO2-HF: Nuclear repulsion	1044394.71237
FMO2-HF: Total energy	-50863.782133
FMO2-MP2: Total energy	-51010.51606

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:107:GLY)

Summations of interaction energy for fragment #1(A:107:GLY)

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.
-2.284	0.063	0.07	-0.963	-1.455	0.002

Interaction energy analysis for fragmet #1(A:107:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / 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	A	109	MET	0	0.003	-0.003	3.537	-0.538	0.852	0.002	-0.634	-0.758	0.002
4	A	110	LEU	0	-0.030	0.005	3.108	-0.479	0.182	0.069	-0.195	-0.535	0.000
5	A	111	GLN	0	0.030	0.004	4.152	-0.634	-0.338	-0.001	-0.134	-0.162	0.000
6	A	112	GLU	-1	-0.928	-0.970	6.036	-0.138	-0.138	0.000	0.000	0.000	0.000
7	A	113	GLY	0	-0.016	-0.008	7.920	0.163	0.163	0.000	0.000	0.000	0.000
8	A	114	GLU	-1	-0.731	-0.821	7.736	-0.231	-0.231	0.000	0.000	0.000	0.000
9	A	115	PHE	0	0.018	0.009	10.133	0.059	0.059	0.000	0.000	0.000	0.000
10	A	116	LEU	0	-0.034	-0.008	12.198	0.022	0.022	0.000	0.000	0.000	0.000
11	A	117	LEU	0	-0.022	-0.018	9.985	0.020	0.020	0.000	0.000	0.000	0.000
12	A	118	GLN	0	0.019	0.002	14.394	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	119	ALA	0	-0.047	-0.005	17.445	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	120	LEU	0	-0.054	-0.013	15.288	0.010	0.010	0.000	0.000	0.000	0.000
15	A	121	ASN	0	0.029	0.013	19.373	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	122	GLY	0	0.034	0.003	20.122	0.003	0.003	0.000	0.000	0.000	0.000
17	A	123	PHE	0	-0.020	0.007	15.505	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	124	VAL	0	0.000	0.000	11.870	0.015	0.015	0.000	0.000	0.000	0.000
19	A	125	LEU	0	-0.003	-0.009	13.508	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	126	VAL	0	-0.039	-0.019	10.954	0.032	0.032	0.000	0.000	0.000	0.000
21	A	127	VAL	0	-0.013	-0.002	13.491	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	128	THR	0	-0.031	-0.044	14.548	0.019	0.019	0.000	0.000	0.000	0.000
23	A	129	ALA	0	0.020	0.001	16.995	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	130	ASP	-1	-0.803	-0.857	17.818	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	131	ALA	0	-0.007	0.001	20.205	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	132	LEU	0	-0.018	-0.005	16.059	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	133	VAL	0	-0.001	-0.005	12.659	0.021	0.021	0.000	0.000	0.000	0.000
28	A	134	PHE	0	0.000	-0.002	8.431	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	135	TYR	0	-0.046	-0.069	6.822	0.082	0.082	0.000	0.000	0.000	0.000
30	A	136	ALA	0	0.050	0.020	9.812	0.042	0.042	0.000	0.000	0.000	0.000
31	A	137	SER	0	0.014	0.027	10.297	-0.054	-0.054	0.000	0.000	0.000	0.000
32	A	138	SER	0	0.010	-0.037	10.553	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	139	THR	0	0.019	0.020	12.760	0.009	0.009	0.000	0.000	0.000	0.000
34	A	140	ILE	0	-0.060	-0.020	14.737	0.017	0.017	0.000	0.000	0.000	0.000
35	A	141	GLN	0	0.014	0.016	16.664	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	142	ASP	-1	-0.869	-0.952	18.421	-0.070	-0.070	0.000	0.000	0.000	0.000
37	A	143	TYR	0	-0.076	-0.034	19.293	0.013	0.013	0.000	0.000	0.000	0.000
38	A	144	LEU	0	-0.023	-0.033	20.030	0.007	0.007	0.000	0.000	0.000	0.000
39	A	145	GLY	0	0.026	0.015	21.035	0.001	0.001	0.000	0.000	0.000	0.000
40	A	146	PHE	0	-0.042	-0.023	17.932	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	147	GLN	0	0.019	0.001	15.002	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	148	GLN	0	-0.063	-0.051	8.092	-0.110	-0.110	0.000	0.000	0.000	0.000
43	A	149	SER	0	-0.047	-0.054	12.011	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	150	ASP	-1	-0.865	-0.911	12.893	-0.177	-0.177	0.000	0.000	0.000	0.000
45	A	151	VAL	0	-0.023	-0.013	14.554	0.027	0.027	0.000	0.000	0.000	0.000
46	A	152	ILE	0	-0.007	0.003	8.381	0.024	0.024	0.000	0.000	0.000	0.000
47	A	153	HIS	0	-0.041	-0.026	9.655	0.011	0.011	0.000	0.000	0.000	0.000
48	A	154	GLN	0	-0.013	0.017	14.223	0.023	0.023	0.000	0.000	0.000	0.000
49	A	155	SER	0	-0.003	-0.003	17.281	0.011	0.011	0.000	0.000	0.000	0.000
50	A	156	VAL	0	0.038	-0.001	18.386	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	157	TYR	0	-0.039	-0.029	20.461	0.001	0.001	0.000	0.000	0.000	0.000
52	A	158	GLU	-1	-0.793	-0.867	22.953	-0.037	-0.037	0.000	0.000	0.000	0.000
53	A	159	LEU	0	-0.031	-0.008	18.471	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	160	ILE	0	-0.012	0.003	22.564	0.005	0.005	0.000	0.000	0.000	0.000
55	A	161	HIS	0	-0.010	-0.008	25.617	0.000	0.000	0.000	0.000	0.000	0.000
56	A	162	THR	0	0.004	-0.034	29.397	0.002	0.002	0.000	0.000	0.000	0.000
57	A	163	GLU	-1	-0.890	-0.931	31.400	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	164	ASP	-1	-0.784	-0.868	28.721	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	165	ARG	1	0.759	0.867	27.090	0.031	0.031	0.000	0.000	0.000	0.000
60	A	166	ALA	0	0.044	0.027	27.886	0.002	0.002	0.000	0.000	0.000	0.000
61	A	167	GLU	-1	-0.783	-0.849	28.890	0.022	0.022	0.000	0.000	0.000	0.000
62	A	168	PHE	0	0.022	-0.001	20.052	0.004	0.004	0.000	0.000	0.000	0.000
63	A	169	GLN	0	0.043	0.029	25.283	0.002	0.002	0.000	0.000	0.000	0.000
64	A	170	ARG	1	0.824	0.872	26.612	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	171	GLN	0	-0.032	-0.036	25.601	0.009	0.009	0.000	0.000	0.000	0.000
66	A	172	LEU	0	-0.023	0.000	20.206	0.008	0.008	0.000	0.000	0.000	0.000
67	A	173	HIS	0	0.064	0.054	23.597	0.009	0.009	0.000	0.000	0.000	0.000
68	A	174	TRP	0	0.029	-0.005	25.189	0.004	0.004	0.000	0.000	0.000	0.000
69	A	175	ALA	0	-0.044	-0.017	26.479	0.003	0.003	0.000	0.000	0.000	0.000
70	A	176	LEU	0	-0.061	-0.026	28.133	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	177	ASN	0	-0.029	-0.021	30.423	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	178	PRO	0	-0.034	-0.010	28.899	0.000	0.000	0.000	0.000	0.000	0.000
73	A	179	ASP	-1	-0.947	-0.960	30.149	0.008	0.008	0.000	0.000	0.000	0.000
74	A	206	ASN	0	-0.021	-0.027	33.279	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	207	ALA	0	0.042	0.030	28.700	0.002	0.002	0.000	0.000	0.000	0.000
76	A	208	SER	0	-0.015	-0.010	27.216	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	209	PHE	0	-0.002	-0.013	22.767	0.011	0.011	0.000	0.000	0.000	0.000
78	A	210	MET	0	0.003	0.021	23.039	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	211	GLU	-1	-0.847	-0.911	23.718	0.094	0.094	0.000	0.000	0.000	0.000
80	A	212	ARG	1	0.804	0.895	22.949	-0.059	-0.059	0.000	0.000	0.000	0.000
81	A	213	CYS	0	-0.002	0.002	24.023	0.005	0.005	0.000	0.000	0.000	0.000
82	A	214	PHE	0	-0.015	0.010	23.084	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	215	ARG	1	0.990	0.998	26.302	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	216	CYS	0	-0.056	-0.012	25.221	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	217	ARG	1	0.810	0.887	26.976	0.007	0.007	0.000	0.000	0.000	0.000
86	A	218	LEU	0	0.037	0.013	21.263	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	219	ARG	1	0.921	0.958	24.085	0.048	0.048	0.000	0.000	0.000	0.000
88	A	220	CYS	0	-0.084	-0.022	23.703	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	221	LEU	0	-0.028	-0.019	22.639	0.003	0.003	0.000	0.000	0.000	0.000
90	A	222	LEU	0	0.025	0.022	23.506	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	223	ASP	-1	-0.890	-0.951	27.508	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	224	ASN	0	-0.085	-0.035	28.568	0.001	0.001	0.000	0.000	0.000	0.000
93	A	225	SER	0	0.002	-0.011	29.439	0.003	0.003	0.000	0.000	0.000	0.000
94	A	226	SER	0	-0.020	-0.005	31.464	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	227	GLY	0	0.025	0.011	29.617	0.001	0.001	0.000	0.000	0.000	0.000
96	A	228	PHE	0	-0.022	-0.018	27.862	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	229	LEU	0	0.035	0.027	25.212	0.002	0.002	0.000	0.000	0.000	0.000
98	A	230	ALA	0	-0.058	-0.020	27.294	0.001	0.001	0.000	0.000	0.000	0.000
99	A	231	MET	0	0.010	0.015	21.709	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	232	ASN	0	-0.007	-0.032	25.198	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	233	PHE	0	0.037	0.032	19.317	0.002	0.002	0.000	0.000	0.000	0.000
102	A	234	GLN	0	0.014	-0.009	21.508	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	235	GLY	0	0.026	0.005	19.742	0.008	0.008	0.000	0.000	0.000	0.000
104	A	236	ARG	1	0.777	0.877	19.234	-0.131	-0.131	0.000	0.000	0.000	0.000
105	A	237	LEU	0	0.032	0.039	18.822	0.010	0.010	0.000	0.000	0.000	0.000
106	A	238	LYS	1	0.891	0.942	15.017	-0.235	-0.235	0.000	0.000	0.000	0.000
107	A	239	TYR	0	0.025	0.007	17.692	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	240	LEU	0	-0.021	0.005	10.660	0.031	0.031	0.000	0.000	0.000	0.000
109	A	241	HIS	0	0.003	-0.013	13.181	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	242	GLY	0	0.009	0.006	10.021	0.035	0.035	0.000	0.000	0.000	0.000
111	A	243	GLN	0	0.036	0.040	10.540	-0.036	-0.036	0.000	0.000	0.000	0.000
112	A	244	ASN	0	-0.031	-0.011	12.447	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	253	LEU	0	0.000	-0.012	18.877	0.000	0.000	0.000	0.000	0.000	0.000
114	A	254	PRO	0	-0.009	0.004	18.641	0.006	0.006	0.000	0.000	0.000	0.000
115	A	255	PRO	0	-0.013	0.002	16.319	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	256	GLN	0	0.023	-0.013	16.682	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	257	LEU	0	-0.027	-0.030	17.849	0.016	0.016	0.000	0.000	0.000	0.000
118	A	258	ALA	0	0.034	0.014	15.296	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	259	LEU	0	-0.012	0.000	17.289	0.016	0.016	0.000	0.000	0.000	0.000
120	A	260	PHE	0	-0.009	-0.008	11.587	0.001	0.001	0.000	0.000	0.000	0.000
121	A	261	ALA	0	-0.021	-0.026	15.825	0.004	0.004	0.000	0.000	0.000	0.000
122	A	262	ILE	0	0.028	0.022	15.993	0.004	0.004	0.000	0.000	0.000	0.000
123	A	263	ALA	0	0.010	0.013	18.242	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	264	THR	0	-0.003	-0.013	20.459	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	265	PRO	0	-0.012	-0.004	23.136	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	266	LEU	0	-0.059	-0.024	25.880	0.003	0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:107:GLY)