FMO DATABASE

FMODB ID: QV6ZY

Calculation Name: 3US6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3US6

Chain ID: A

ChEMBL ID:

UniProt ID: B7FGU6

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	OptH
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	148
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1419829.228184
FMO2-HF: Nuclear repulsion	1358802.228393
FMO2-HF: Total energy	-61026.999791
FMO2-MP2: Total energy	-61202.039962

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:2:GLU)

Summations of interaction energy for fragment #1(A:2:GLU)

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.
-11.85	-7.433	1.964	-1.769	-4.612	0.009

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.906 / q_NPA : -0.965

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	4	GLY	0	-0.034	-0.021	3.675	-6.598	-5.156	0.015	-0.589	-0.868	0.003
4	A	5	GLN	0	0.009	0.007	2.776	-9.112	-7.964	0.233	-0.318	-1.062	0.001
5	A	6	MET	0	0.064	0.035	2.163	-6.012	-4.300	1.717	-0.856	-2.574	0.005
6	A	7	ARG	1	0.913	0.949	5.019	-30.463	-30.348	-0.001	-0.006	-0.108	0.000
7	A	8	ARG	1	0.895	0.941	5.248	-35.067	-35.067	0.000	0.000	0.000	0.000
8	A	9	GLN	0	0.014	0.002	5.880	0.168	0.168	0.000	0.000	0.000	0.000
9	A	10	TRP	0	0.007	-0.001	9.243	-1.832	-1.832	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.020	-0.011	11.104	-2.071	-2.071	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.918	-0.959	12.792	20.366	20.366	0.000	0.000	0.000	0.000
12	A	13	TYR	0	-0.029	-0.017	13.029	-1.631	-1.631	0.000	0.000	0.000	0.000
13	A	14	ILE	0	0.061	0.050	14.874	-1.476	-1.476	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.925	0.961	16.878	-17.692	-17.692	0.000	0.000	0.000	0.000
15	A	16	SER	0	-0.046	-0.034	17.860	-0.913	-0.913	0.000	0.000	0.000	0.000
16	A	17	MET	0	0.007	0.003	18.629	-0.570	-0.570	0.000	0.000	0.000	0.000
17	A	18	PHE	0	-0.007	-0.001	20.396	-0.741	-0.741	0.000	0.000	0.000	0.000
18	A	19	MET	0	-0.085	-0.043	22.647	-0.414	-0.414	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.945	-0.973	22.478	13.720	13.720	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.014	0.016	25.582	-0.423	-0.423	0.000	0.000	0.000	0.000
21	A	22	PHE	0	-0.064	-0.049	23.218	-0.274	-0.274	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.019	-0.008	20.540	-0.075	-0.075	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.795	-0.898	24.729	10.632	10.632	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.003	-0.014	25.903	0.340	0.340	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.023	-0.009	27.446	-0.152	-0.152	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.022	-0.019	19.318	0.149	0.149	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.010	-0.007	21.967	0.299	0.299	0.000	0.000	0.000	0.000
28	A	29	GLN	0	0.006	0.008	24.196	-0.110	-0.110	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.038	-0.012	24.147	-0.127	-0.127	0.000	0.000	0.000	0.000
30	A	31	GLN	0	0.037	-0.006	18.553	-0.280	-0.280	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.063	-0.021	22.600	0.117	0.117	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.038	-0.004	25.291	-0.245	-0.245	0.000	0.000	0.000	0.000
33	A	34	GLN	0	-0.005	0.038	18.370	-0.379	-0.379	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.855	-0.930	21.245	12.484	12.484	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.967	-0.994	20.211	13.901	13.901	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.083	-0.038	21.173	0.017	0.017	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.091	-0.066	23.494	-0.069	-0.069	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.068	0.030	18.486	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.883	-0.941	17.767	17.844	17.844	0.000	0.000	0.000	0.000
40	A	41	PHE	0	0.000	0.006	20.722	-0.367	-0.367	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.003	-0.017	20.163	-0.339	-0.339	0.000	0.000	0.000	0.000
42	A	43	PHE	0	0.030	0.017	18.400	-0.086	-0.086	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.918	-0.963	20.937	12.093	12.093	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.037	-0.011	24.449	-0.505	-0.505	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.026	-0.027	21.795	-0.351	-0.351	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.002	0.003	23.059	-0.215	-0.215	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.003	0.012	25.337	-0.411	-0.411	0.000	0.000	0.000	0.000
48	A	49	PHE	0	-0.011	-0.001	26.756	-0.433	-0.433	0.000	0.000	0.000	0.000
49	A	50	PHE	0	-0.021	-0.024	21.957	-0.265	-0.265	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.836	-0.910	27.840	10.827	10.827	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.969	-1.013	30.309	8.657	8.657	0.000	0.000	0.000	0.000
52	A	53	SER	0	0.011	-0.002	30.405	-0.350	-0.350	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.999	-1.002	29.139	10.629	10.629	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.916	0.971	32.507	-9.457	-9.457	0.000	0.000	0.000	0.000
55	A	56	ILE	0	0.047	0.036	35.697	-0.272	-0.272	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.011	-0.012	32.226	-0.225	-0.225	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.868	0.936	34.621	-9.256	-9.256	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.872	-0.927	37.652	7.717	7.717	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.071	-0.041	38.209	-0.252	-0.252	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.024	-0.030	38.114	-0.102	-0.102	0.000	0.000	0.000	0.000
61	A	62	PHE	0	0.006	0.011	40.642	-0.162	-0.162	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.002	0.008	43.463	-0.201	-0.201	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.015	-0.017	42.396	-0.178	-0.178	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.942	-0.953	42.580	7.466	7.466	0.000	0.000	0.000	0.000
65	A	66	GLN	0	-0.052	-0.030	45.892	-0.226	-0.226	0.000	0.000	0.000	0.000
66	A	67	GLN	0	-0.046	-0.027	49.348	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.016	-0.011	52.581	-0.038	-0.038	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.034	0.023	47.055	0.058	0.058	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.867	-0.928	49.848	6.224	6.224	0.000	0.000	0.000	0.000
70	A	71	PHE	0	0.059	-0.008	48.806	0.162	0.162	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.994	1.002	48.587	-6.010	-6.010	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.942	0.978	45.842	-6.902	-6.902	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.017	0.005	43.709	0.178	0.178	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.768	-0.872	43.796	7.297	7.297	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.012	-0.008	43.948	0.155	0.155	0.000	0.000	0.000	0.000
76	A	77	HIS	0	-0.007	-0.012	41.054	0.093	0.093	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.048	0.025	39.336	0.262	0.262	0.000	0.000	0.000	0.000
78	A	79	HIS	0	-0.024	-0.014	39.032	0.305	0.305	0.000	0.000	0.000	0.000
79	A	80	GLN	0	-0.034	-0.010	37.497	-0.080	-0.080	0.000	0.000	0.000	0.000
80	A	81	PHE	0	-0.003	0.005	31.794	0.189	0.189	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.946	0.978	34.617	-7.960	-7.960	0.000	0.000	0.000	0.000
82	A	83	GLY	0	-0.029	-0.015	35.020	0.191	0.191	0.000	0.000	0.000	0.000
83	A	84	SER	0	0.069	0.032	32.809	0.189	0.189	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.033	0.006	30.394	0.323	0.323	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.045	-0.039	30.055	0.293	0.293	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.070	-0.029	30.969	0.211	0.211	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.028	0.009	25.205	0.158	0.158	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.044	0.029	25.901	0.490	0.490	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.012	0.019	26.873	0.263	0.263	0.000	0.000	0.000	0.000
90	A	91	GLN	0	-0.042	-0.027	27.793	-0.391	-0.391	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.847	0.909	27.516	-11.834	-11.834	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.023	0.027	28.899	-0.298	-0.298	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.967	0.989	31.551	-9.468	-9.468	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.001	-0.020	33.496	-0.478	-0.478	0.000	0.000	0.000	0.000
95	A	96	SER	0	0.015	0.008	33.642	-0.324	-0.324	0.000	0.000	0.000	0.000
96	A	97	CYS	0	-0.026	-0.001	35.139	-0.273	-0.273	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.044	-0.027	37.803	-0.269	-0.269	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.005	-0.003	39.202	-0.228	-0.228	0.000	0.000	0.000	0.000
99	A	100	PHE	0	0.054	-0.018	39.099	-0.185	-0.185	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.794	0.868	41.638	-7.438	-7.438	0.000	0.000	0.000	0.000
101	A	102	ASN	0	0.037	0.030	43.787	-0.243	-0.243	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.004	-0.006	42.609	-0.156	-0.156	0.000	0.000	0.000	0.000
103	A	104	CYS	0	-0.079	-0.034	45.666	-0.159	-0.159	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.969	-0.975	47.603	6.485	6.485	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.974	-0.983	49.676	6.097	6.097	0.000	0.000	0.000	0.000
106	A	107	GLN	0	-0.083	-0.025	50.580	-0.182	-0.182	0.000	0.000	0.000	0.000
107	A	108	ASN	0	0.009	0.021	48.731	-0.047	-0.047	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.069	0.020	48.186	0.171	0.171	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.888	-0.945	46.910	6.839	6.839	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.077	-0.044	44.853	0.200	0.200	0.000	0.000	0.000	0.000
111	A	112	CYS	0	0.009	0.006	43.440	0.216	0.216	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.901	0.955	42.435	-6.660	-6.660	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.936	0.964	40.548	-7.071	-7.071	0.000	0.000	0.000	0.000
114	A	115	CYS	0	0.000	0.045	38.937	0.247	0.247	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.013	0.034	37.668	0.272	0.272	0.000	0.000	0.000	0.000
116	A	117	GLN	0	-0.025	-0.001	33.904	0.148	0.148	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.033	-0.039	34.323	0.464	0.464	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.038	0.022	33.141	0.349	0.349	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.963	0.986	32.184	-9.299	-9.299	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.004	0.000	29.675	0.189	0.189	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.783	-0.896	28.570	11.535	11.535	0.000	0.000	0.000	0.000
122	A	123	TYR	0	-0.014	-0.004	27.779	0.542	0.542	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.009	0.001	26.408	0.425	0.425	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.035	0.003	24.154	0.741	0.741	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.025	0.002	22.764	0.763	0.763	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.948	0.995	22.224	-12.328	-12.328	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.027	-0.031	20.265	1.031	1.031	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.910	0.967	18.277	-14.367	-14.367	0.000	0.000	0.000	0.000
129	A	130	LEU	0	0.034	0.004	17.317	1.174	1.174	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.906	-0.947	17.307	16.307	16.307	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.074	-0.036	12.832	1.535	1.535	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.009	-0.010	12.815	2.002	2.002	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.037	0.018	12.939	1.218	1.218	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.929	0.965	11.352	-20.304	-20.304	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.013	0.013	6.729	1.920	1.920	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.859	-0.941	8.559	21.752	21.752	0.000	0.000	0.000	0.000
137	A	138	GLN	0	0.035	0.015	10.567	1.216	1.216	0.000	0.000	0.000	0.000
138	A	139	GLN	0	-0.048	-0.020	5.972	3.619	3.619	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.046	-0.029	6.231	2.240	2.240	0.000	0.000	0.000	0.000
140	A	141	VAL	0	0.032	0.016	7.231	0.199	0.199	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.011	0.014	9.180	-0.863	-0.863	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.076	-0.041	5.137	-0.235	-0.235	0.000	0.000	0.000	0.000
143	A	144	GLY	0	-0.001	0.000	6.990	0.686	0.686	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.052	-0.016	8.710	-1.040	-1.040	0.000	0.000	0.000	0.000
145	A	146	SER	0	0.006	-0.008	9.564	-1.551	-1.551	0.000	0.000	0.000	0.000
146	A	147	ILE	0	0.039	0.026	10.993	1.886	1.886	0.000	0.000	0.000	0.000
147	A	148	PRO	0	-0.113	-0.052	11.081	-1.104	-1.104	0.000	0.000	0.000	0.000
148	A	149	MET	0	0.072	0.047	14.139	-0.588	-0.588	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)