FMO DATABASE

FMODB ID: LN4R9

Calculation Name: 3QC7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QC7

Chain ID: A

ChEMBL ID:

UniProt ID: B3VMP4

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	OptHSide
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	164
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-946234.158129
FMO2-HF: Nuclear repulsion	887281.661473
FMO2-HF: Total energy	-58952.496656
FMO2-MP2: Total energy	-59127.240739

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:118:ILE)

Summations of interaction energy for fragment #1(A:118:ILE)

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.
-3.482	-0.0099999999999999	0.335	-1.413	-2.392	0.001

Interaction energy analysis for fragmet #1(A:118:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : 0.002

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	120	ILE	0	-0.007	0.013	2.714	-2.358	1.053	0.336	-1.407	-2.339	0.001
4	A	121	GLU	-1	-0.926	-0.967	4.888	-0.727	-0.666	-0.001	-0.006	-0.053	0.000
5	A	122	VAL	0	0.016	-0.005	8.677	0.037	0.037	0.000	0.000	0.000	0.000
6	A	123	GLU	-1	-0.763	-0.869	11.409	-0.455	-0.455	0.000	0.000	0.000	0.000
7	A	124	ASP	-1	-0.863	-0.923	6.594	-0.992	-0.992	0.000	0.000	0.000	0.000
8	A	125	ILE	0	-0.063	-0.033	8.690	0.038	0.038	0.000	0.000	0.000	0.000
9	A	126	LYS	1	0.820	0.895	9.553	0.614	0.614	0.000	0.000	0.000	0.000
10	A	127	ASP	-1	-0.917	-0.941	12.508	-0.372	-0.372	0.000	0.000	0.000	0.000
11	A	128	ALA	0	0.002	0.018	13.955	0.021	0.021	0.000	0.000	0.000	0.000
12	A	129	GLY	0	0.034	0.007	15.699	0.031	0.031	0.000	0.000	0.000	0.000
13	A	130	ASP	-1	-0.838	-0.923	18.728	-0.305	-0.305	0.000	0.000	0.000	0.000
14	A	131	THR	0	0.000	-0.019	20.784	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	132	GLY	0	0.014	0.010	18.918	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	133	LYS	1	0.917	0.960	15.220	0.329	0.329	0.000	0.000	0.000	0.000
17	A	134	ARG	1	0.940	0.969	17.242	0.226	0.226	0.000	0.000	0.000	0.000
18	A	135	LEU	0	-0.002	-0.015	19.971	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	136	LEU	0	-0.032	-0.002	11.932	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	137	LYS	1	0.824	0.891	15.073	0.462	0.462	0.000	0.000	0.000	0.000
21	A	138	ILE	0	-0.092	-0.012	16.972	0.027	0.027	0.000	0.000	0.000	0.000
22	A	139	ASN	0	0.041	0.015	19.463	-0.046	-0.046	0.000	0.000	0.000	0.000
23	A	140	THR	0	0.001	-0.003	21.069	0.013	0.013	0.000	0.000	0.000	0.000
24	A	141	PRO	0	0.075	0.020	24.419	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	142	SER	0	-0.001	0.001	26.554	0.007	0.007	0.000	0.000	0.000	0.000
26	A	143	GLY	0	0.032	0.019	25.381	0.008	0.008	0.000	0.000	0.000	0.000
27	A	144	ALA	0	0.035	0.007	23.913	0.001	0.001	0.000	0.000	0.000	0.000
28	A	145	ARG	1	0.898	0.932	25.345	0.180	0.180	0.000	0.000	0.000	0.000
29	A	146	ASN	0	-0.023	-0.011	28.306	0.020	0.020	0.000	0.000	0.000	0.000
30	A	147	ILE	0	-0.084	-0.025	22.748	0.005	0.005	0.000	0.000	0.000	0.000
31	A	148	ILE	0	-0.012	-0.008	24.977	0.006	0.006	0.000	0.000	0.000	0.000
32	A	149	ILE	0	-0.038	-0.008	28.364	0.010	0.010	0.000	0.000	0.000	0.000
33	A	150	GLU	-1	-0.892	-0.944	31.820	-0.152	-0.152	0.000	0.000	0.000	0.000
34	A	151	ASN	0	-0.025	-0.009	33.855	0.007	0.007	0.000	0.000	0.000	0.000
35	A	152	GLU	-1	-0.746	-0.885	35.479	-0.140	-0.140	0.000	0.000	0.000	0.000
36	A	153	ASP	-1	-0.806	-0.883	38.360	-0.095	-0.095	0.000	0.000	0.000	0.000
37	A	154	ALA	0	0.012	-0.006	37.546	0.001	0.001	0.000	0.000	0.000	0.000
38	A	155	LYS	1	0.812	0.900	32.600	0.153	0.153	0.000	0.000	0.000	0.000
39	A	156	ALA	0	-0.001	0.001	36.147	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	157	LEU	0	-0.014	-0.011	38.951	0.001	0.001	0.000	0.000	0.000	0.000
41	A	158	ILE	0	-0.034	-0.016	33.546	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	159	ASN	0	-0.035	-0.009	33.809	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	160	GLY	0	-0.019	0.000	36.350	0.001	0.001	0.000	0.000	0.000	0.000
44	A	161	GLU	-1	-0.969	-0.974	39.266	-0.097	-0.097	0.000	0.000	0.000	0.000
45	A	162	THR	0	0.013	0.021	41.088	0.001	0.001	0.000	0.000	0.000	0.000
46	A	163	THR	0	0.041	-0.001	43.690	0.006	0.006	0.000	0.000	0.000	0.000
47	A	164	ASN	0	0.036	-0.010	46.334	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	165	THR	0	0.029	0.016	46.972	0.002	0.002	0.000	0.000	0.000	0.000
49	A	166	ASN	0	0.025	0.022	42.315	0.000	0.000	0.000	0.000	0.000	0.000
50	A	167	LYS	1	0.891	0.950	45.295	0.081	0.081	0.000	0.000	0.000	0.000
51	A	168	LYS	1	0.905	0.954	47.686	0.066	0.066	0.000	0.000	0.000	0.000
52	A	169	ASN	0	-0.042	-0.032	44.858	0.005	0.005	0.000	0.000	0.000	0.000
53	A	170	LEU	0	-0.022	-0.019	41.914	0.000	0.000	0.000	0.000	0.000	0.000
54	A	171	GLN	0	0.023	0.016	45.899	0.003	0.003	0.000	0.000	0.000	0.000
55	A	172	ASP	-1	-0.825	-0.909	48.880	-0.064	-0.064	0.000	0.000	0.000	0.000
56	A	173	LEU	0	-0.063	-0.025	42.591	0.001	0.001	0.000	0.000	0.000	0.000
57	A	174	LEU	0	-0.039	-0.006	45.003	0.000	0.000	0.000	0.000	0.000	0.000
58	A	175	PHE	0	-0.011	0.001	48.222	0.002	0.002	0.000	0.000	0.000	0.000
59	A	176	SER	0	0.014	-0.002	51.923	0.000	0.000	0.000	0.000	0.000	0.000
60	A	177	ASP	-1	-0.808	-0.898	53.852	-0.048	-0.048	0.000	0.000	0.000	0.000
61	A	178	GLY	0	0.034	0.008	57.092	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	179	ASN	0	0.023	0.008	58.394	0.001	0.001	0.000	0.000	0.000	0.000
63	A	180	VAL	0	0.006	-0.006	56.353	0.000	0.000	0.000	0.000	0.000	0.000
64	A	181	LYS	1	0.821	0.907	52.196	0.063	0.063	0.000	0.000	0.000	0.000
65	A	182	ALA	0	-0.012	0.004	56.384	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	183	PHE	0	-0.002	-0.012	58.903	0.000	0.000	0.000	0.000	0.000	0.000
67	A	184	LEU	0	-0.036	-0.009	53.378	0.000	0.000	0.000	0.000	0.000	0.000
68	A	185	GLN	0	-0.068	-0.039	52.511	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	186	ALA	0	-0.030	-0.005	56.590	0.000	0.000	0.000	0.000	0.000	0.000
70	A	187	THR	0	-0.051	-0.024	59.915	0.001	0.001	0.000	0.000	0.000	0.000
71	A	188	THR	0	-0.018	-0.005	61.445	0.000	0.000	0.000	0.000	0.000	0.000
72	A	189	THR	0	0.030	0.000	64.023	0.002	0.002	0.000	0.000	0.000	0.000
73	A	190	ASP	-1	-0.820	-0.914	66.580	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	191	GLU	-1	-0.919	-0.953	67.160	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	192	ASN	0	0.003	0.001	62.706	0.000	0.000	0.000	0.000	0.000	0.000
76	A	193	LYS	1	0.851	0.918	65.530	0.039	0.039	0.000	0.000	0.000	0.000
77	A	194	THR	0	0.011	0.009	67.953	0.001	0.001	0.000	0.000	0.000	0.000
78	A	195	ALA	0	0.007	0.007	65.479	0.000	0.000	0.000	0.000	0.000	0.000
79	A	196	LEU	0	-0.038	-0.029	61.980	0.000	0.000	0.000	0.000	0.000	0.000
80	A	197	GLN	0	-0.010	-0.013	65.949	0.001	0.001	0.000	0.000	0.000	0.000
81	A	198	GLN	0	-0.009	-0.013	68.713	0.001	0.001	0.000	0.000	0.000	0.000
82	A	199	LEU	0	-0.047	-0.009	62.357	0.000	0.000	0.000	0.000	0.000	0.000
83	A	200	LEU	0	-0.057	-0.016	64.848	0.000	0.000	0.000	0.000	0.000	0.000
84	A	201	VAL	0	-0.024	-0.007	68.077	0.001	0.001	0.000	0.000	0.000	0.000
85	A	202	SER	0	0.032	0.011	71.742	0.000	0.000	0.000	0.000	0.000	0.000
86	A	203	ASN	0	0.011	0.008	73.360	0.001	0.001	0.000	0.000	0.000	0.000
87	A	204	ALA	0	0.095	0.031	76.926	0.000	0.000	0.000	0.000	0.000	0.000
88	A	205	ASP	-1	-0.805	-0.890	78.166	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	206	VAL	0	-0.016	-0.013	76.263	0.000	0.000	0.000	0.000	0.000	0.000
90	A	207	LEU	0	-0.003	0.004	72.328	0.000	0.000	0.000	0.000	0.000	0.000
91	A	208	GLY	0	0.035	0.027	76.120	0.000	0.000	0.000	0.000	0.000	0.000
92	A	209	LEU	0	-0.045	-0.023	79.154	0.000	0.000	0.000	0.000	0.000	0.000
93	A	210	LEU	0	-0.033	-0.015	72.787	0.000	0.000	0.000	0.000	0.000	0.000
94	A	211	SER	0	-0.011	-0.007	75.335	0.000	0.000	0.000	0.000	0.000	0.000
95	A	212	GLY	0	-0.016	-0.001	76.355	0.000	0.000	0.000	0.000	0.000	0.000
96	A	213	ASN	0	-0.083	-0.044	79.218	0.001	0.001	0.000	0.000	0.000	0.000
97	A	214	PRO	0	-0.019	0.006	81.218	0.000	0.000	0.000	0.000	0.000	0.000
98	A	215	THR	0	0.059	0.010	82.200	0.001	0.001	0.000	0.000	0.000	0.000
99	A	216	SER	0	-0.024	-0.039	84.673	0.000	0.000	0.000	0.000	0.000	0.000
100	A	217	ASP	-1	-0.859	-0.927	85.877	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	218	ASN	0	0.018	0.011	81.583	0.000	0.000	0.000	0.000	0.000	0.000
102	A	219	LYS	1	0.941	0.975	84.629	0.024	0.024	0.000	0.000	0.000	0.000
103	A	220	ILE	0	-0.025	-0.017	87.134	0.000	0.000	0.000	0.000	0.000	0.000
104	A	221	ASN	0	0.007	-0.001	84.714	0.001	0.001	0.000	0.000	0.000	0.000
105	A	222	LEU	0	-0.007	0.004	81.526	0.000	0.000	0.000	0.000	0.000	0.000
106	A	223	ARG	1	0.886	0.953	85.559	0.022	0.022	0.000	0.000	0.000	0.000
107	A	224	THR	0	-0.007	-0.013	88.544	0.000	0.000	0.000	0.000	0.000	0.000
108	A	225	MET	0	-0.071	-0.023	81.437	0.000	0.000	0.000	0.000	0.000	0.000
109	A	226	ILE	0	-0.046	-0.024	84.739	0.000	0.000	0.000	0.000	0.000	0.000
110	A	227	GLY	0	0.018	0.028	87.311	0.000	0.000	0.000	0.000	0.000	0.000
111	A	228	ALA	0	-0.045	-0.011	90.248	0.000	0.000	0.000	0.000	0.000	0.000
112	A	229	GLY	0	0.022	0.005	91.944	0.000	0.000	0.000	0.000	0.000	0.000
113	A	230	VAL	0	-0.059	-0.040	94.075	0.000	0.000	0.000	0.000	0.000	0.000
114	A	231	PRO	0	0.014	-0.009	94.850	0.000	0.000	0.000	0.000	0.000	0.000
115	A	232	TYR	0	0.015	0.019	97.785	0.000	0.000	0.000	0.000	0.000	0.000
116	A	233	SER	0	-0.008	-0.005	101.307	0.000	0.000	0.000	0.000	0.000	0.000
117	A	234	LEU	0	0.007	-0.005	104.314	0.000	0.000	0.000	0.000	0.000	0.000
118	A	235	PRO	0	-0.003	0.027	107.582	0.000	0.000	0.000	0.000	0.000	0.000
119	A	236	ALA	0	0.015	-0.009	110.008	0.000	0.000	0.000	0.000	0.000	0.000
120	A	237	ALA	0	-0.002	0.006	113.792	0.000	0.000	0.000	0.000	0.000	0.000
121	A	238	THR	0	0.014	0.003	114.658	0.000	0.000	0.000	0.000	0.000	0.000
122	A	239	THR	0	-0.009	-0.015	117.319	0.000	0.000	0.000	0.000	0.000	0.000
123	A	240	THR	0	-0.015	0.000	115.466	0.000	0.000	0.000	0.000	0.000	0.000
124	A	241	THR	0	-0.040	-0.009	111.087	0.000	0.000	0.000	0.000	0.000	0.000
125	A	242	LEU	0	0.024	0.010	111.702	0.000	0.000	0.000	0.000	0.000	0.000
126	A	243	GLY	0	0.036	0.009	111.974	0.000	0.000	0.000	0.000	0.000	0.000
127	A	244	GLY	0	-0.027	-0.002	112.597	0.000	0.000	0.000	0.000	0.000	0.000
128	A	245	VAL	0	0.009	0.002	113.741	0.000	0.000	0.000	0.000	0.000	0.000
129	A	246	LYS	1	0.961	0.984	115.571	0.014	0.014	0.000	0.000	0.000	0.000
130	A	247	LYS	1	0.981	0.981	118.150	0.013	0.013	0.000	0.000	0.000	0.000
131	A	248	GLY	0	0.040	0.017	120.435	0.000	0.000	0.000	0.000	0.000	0.000
132	A	249	ALA	0	-0.020	-0.013	124.113	0.000	0.000	0.000	0.000	0.000	0.000
133	A	250	ALA	0	0.000	-0.003	126.129	0.000	0.000	0.000	0.000	0.000	0.000
134	A	251	VAL	0	0.008	-0.001	128.484	0.000	0.000	0.000	0.000	0.000	0.000
135	A	252	THR	0	-0.023	-0.008	131.673	0.000	0.000	0.000	0.000	0.000	0.000
136	A	253	ALA	0	0.006	0.009	134.672	0.000	0.000	0.000	0.000	0.000	0.000
137	A	254	SER	0	-0.033	-0.051	136.391	0.000	0.000	0.000	0.000	0.000	0.000
138	A	255	THR	0	0.000	-0.011	139.751	0.000	0.000	0.000	0.000	0.000	0.000
139	A	256	ALA	0	-0.043	-0.007	143.127	0.000	0.000	0.000	0.000	0.000	0.000
140	A	257	THR	0	0.043	0.019	145.101	0.000	0.000	0.000	0.000	0.000	0.000
141	A	258	ASP	-1	-0.849	-0.889	148.210	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	259	VAL	0	0.041	-0.001	147.027	0.000	0.000	0.000	0.000	0.000	0.000
143	A	260	ALA	0	0.025	0.014	145.912	0.000	0.000	0.000	0.000	0.000	0.000
144	A	261	THR	0	-0.042	-0.052	143.742	0.000	0.000	0.000	0.000	0.000	0.000
145	A	262	ALA	0	0.047	0.025	142.678	0.000	0.000	0.000	0.000	0.000	0.000
146	A	263	VAL	0	-0.017	-0.004	141.211	0.000	0.000	0.000	0.000	0.000	0.000
147	A	264	LYS	1	0.978	1.003	139.971	0.009	0.009	0.000	0.000	0.000	0.000
148	A	265	ASP	-1	-0.808	-0.877	138.343	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	266	LEU	0	-0.013	-0.004	135.775	0.000	0.000	0.000	0.000	0.000	0.000
150	A	267	ASN	0	-0.031	-0.041	135.528	0.000	0.000	0.000	0.000	0.000	0.000
151	A	268	SER	0	-0.039	-0.019	134.689	0.000	0.000	0.000	0.000	0.000	0.000
152	A	269	LEU	0	0.018	0.017	130.152	0.000	0.000	0.000	0.000	0.000	0.000
153	A	270	ILE	0	0.013	0.004	130.639	0.000	0.000	0.000	0.000	0.000	0.000
154	A	271	THR	0	-0.024	-0.018	130.135	0.000	0.000	0.000	0.000	0.000	0.000
155	A	272	VAL	0	-0.014	0.014	127.197	0.000	0.000	0.000	0.000	0.000	0.000
156	A	273	LEU	0	0.008	-0.008	126.096	0.000	0.000	0.000	0.000	0.000	0.000
157	A	274	LYS	1	0.926	0.971	125.262	0.011	0.011	0.000	0.000	0.000	0.000
158	A	275	ASN	0	-0.029	-0.021	125.031	0.000	0.000	0.000	0.000	0.000	0.000
159	A	276	ALA	0	-0.067	-0.022	121.983	0.000	0.000	0.000	0.000	0.000	0.000
160	A	277	GLY	0	-0.002	-0.002	120.734	0.000	0.000	0.000	0.000	0.000	0.000
161	A	278	ILE	0	-0.057	-0.017	120.912	0.000	0.000	0.000	0.000	0.000	0.000
162	A	279	ILE	0	-0.018	-0.010	122.786	0.000	0.000	0.000	0.000	0.000	0.000
163	A	280	SER	0	0.009	-0.002	123.613	0.000	0.000	0.000	0.000	0.000	0.000
164	A	281	LEU	0	0.005	0.011	125.643	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:118:ILE)