FMO DATABASE

FMODB ID: R5RN8

Calculation Name: 3FC7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FC7

Chain ID: A

ChEMBL ID:

UniProt ID: Q5V4P0

Base Structure: X-ray

Registration Date: 2023-06-20

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	100
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-685994.555998
FMO2-HF: Nuclear repulsion	648550.632331
FMO2-HF: Total energy	-37443.923666
FMO2-MP2: Total energy	-37553.213768

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:142:SER)

Summations of interaction energy for fragment #1(A:142: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.
2.238	4.963	0.069	-1.34	-1.455	-0.001

Interaction energy analysis for fragmet #1(A:142:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.010

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	144	SER	0	-0.062	-0.021	2.981	1.640	3.665	0.027	-0.993	-1.060	0.002
4	A	145	PRO	0	0.008	0.010	3.352	-1.804	-1.104	0.042	-0.347	-0.395	-0.003
5	A	146	ASP	-1	-0.795	-0.894	5.467	0.135	0.135	0.000	0.000	0.000	0.000
6	A	147	GLY	0	0.031	0.006	7.376	-0.083	-0.083	0.000	0.000	0.000	0.000
7	A	148	ILE	0	-0.064	-0.037	9.937	0.214	0.214	0.000	0.000	0.000	0.000
8	A	149	VAL	0	0.021	0.002	13.019	-0.055	-0.055	0.000	0.000	0.000	0.000
9	A	150	HIS	0	-0.049	-0.016	16.480	0.050	0.050	0.000	0.000	0.000	0.000
10	A	151	LEU	0	0.031	0.013	19.269	0.003	0.003	0.000	0.000	0.000	0.000
11	A	152	THR	0	0.006	-0.022	22.356	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	153	THR	0	0.001	-0.002	25.823	0.017	0.017	0.000	0.000	0.000	0.000
13	A	154	ASN	0	-0.031	-0.012	27.615	0.022	0.022	0.000	0.000	0.000	0.000
14	A	155	GLY	0	0.037	0.012	25.247	0.006	0.006	0.000	0.000	0.000	0.000
15	A	156	THR	0	-0.029	-0.005	24.646	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	157	ILE	0	0.005	0.003	20.116	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	158	LEU	0	-0.024	-0.005	22.598	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	159	SER	0	-0.031	-0.032	19.847	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	160	VAL	0	0.005	0.012	15.604	0.025	0.025	0.000	0.000	0.000	0.000
20	A	161	ASN	0	-0.002	0.014	10.791	-0.140	-0.140	0.000	0.000	0.000	0.000
21	A	162	PRO	0	0.066	0.016	12.301	0.058	0.058	0.000	0.000	0.000	0.000
22	A	163	SER	0	0.001	-0.007	7.418	0.061	0.061	0.000	0.000	0.000	0.000
23	A	164	MET	0	-0.070	-0.011	9.892	0.191	0.191	0.000	0.000	0.000	0.000
24	A	165	ALA	0	0.021	0.008	12.170	0.108	0.108	0.000	0.000	0.000	0.000
25	A	166	GLY	0	0.047	0.027	12.655	0.069	0.069	0.000	0.000	0.000	0.000
26	A	167	ARG	1	0.807	0.897	7.766	0.114	0.114	0.000	0.000	0.000	0.000
27	A	168	LEU	0	-0.035	-0.024	12.311	0.111	0.111	0.000	0.000	0.000	0.000
28	A	169	GLY	0	-0.040	0.004	15.382	0.036	0.036	0.000	0.000	0.000	0.000
29	A	170	ALA	0	-0.028	-0.012	17.166	0.022	0.022	0.000	0.000	0.000	0.000
30	A	171	ASP	-1	-0.846	-0.898	17.547	-0.390	-0.390	0.000	0.000	0.000	0.000
31	A	172	PRO	0	0.014	-0.027	17.902	0.030	0.030	0.000	0.000	0.000	0.000
32	A	173	ASP	-1	-0.908	-0.940	20.226	-0.306	-0.306	0.000	0.000	0.000	0.000
33	A	174	THR	0	-0.046	-0.044	22.620	0.036	0.036	0.000	0.000	0.000	0.000
34	A	175	LEU	0	-0.009	0.003	18.219	0.032	0.032	0.000	0.000	0.000	0.000
35	A	176	VAL	0	-0.055	-0.034	21.584	0.024	0.024	0.000	0.000	0.000	0.000
36	A	177	GLY	0	0.024	0.014	23.640	0.008	0.008	0.000	0.000	0.000	0.000
37	A	178	GLN	0	-0.090	-0.042	24.024	0.040	0.040	0.000	0.000	0.000	0.000
38	A	179	GLN	0	0.010	-0.002	24.750	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	180	LEU	0	0.051	0.013	18.379	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	181	SER	0	-0.012	-0.020	21.910	0.002	0.002	0.000	0.000	0.000	0.000
41	A	182	ALA	0	-0.031	-0.005	24.328	0.014	0.014	0.000	0.000	0.000	0.000
42	A	183	VAL	0	-0.012	0.000	19.204	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	184	MET	0	-0.045	-0.012	17.837	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	185	ASP	-1	-0.855	-0.931	19.699	0.175	0.175	0.000	0.000	0.000	0.000
45	A	186	SER	0	-0.004	-0.019	21.664	0.002	0.002	0.000	0.000	0.000	0.000
46	A	187	GLU	-1	-0.834	-0.893	24.324	0.152	0.152	0.000	0.000	0.000	0.000
47	A	188	ALA	0	0.033	0.011	19.019	0.004	0.004	0.000	0.000	0.000	0.000
48	A	189	ALA	0	-0.033	-0.014	20.656	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	190	ASN	0	-0.028	-0.025	21.663	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	191	GLN	0	-0.062	-0.038	22.071	0.021	0.021	0.000	0.000	0.000	0.000
51	A	192	ARG	1	0.787	0.859	13.488	-0.300	-0.300	0.000	0.000	0.000	0.000
52	A	193	LEU	0	-0.009	0.011	20.576	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	194	GLU	-1	-0.828	-0.897	23.588	0.068	0.068	0.000	0.000	0.000	0.000
54	A	195	ALA	0	-0.007	0.003	21.169	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	196	GLY	0	-0.012	-0.020	22.232	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	197	LYS	1	0.804	0.890	22.853	-0.077	-0.077	0.000	0.000	0.000	0.000
57	A	198	SER	0	0.021	-0.002	26.320	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	199	ALA	0	-0.033	-0.008	22.773	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	200	VAL	0	-0.047	-0.026	24.740	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	201	GLU	-1	-0.919	-0.945	27.084	0.057	0.057	0.000	0.000	0.000	0.000
61	A	202	ASN	0	-0.089	-0.047	27.789	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	203	GLY	0	0.000	0.011	27.786	0.002	0.002	0.000	0.000	0.000	0.000
63	A	204	THR	0	-0.041	-0.025	24.014	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	205	ALA	0	-0.037	-0.023	19.248	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	206	THR	0	0.012	0.015	20.076	0.027	0.027	0.000	0.000	0.000	0.000
66	A	207	ARG	1	0.840	0.892	13.543	-0.402	-0.402	0.000	0.000	0.000	0.000
67	A	208	SER	0	0.060	0.041	16.918	-0.049	-0.049	0.000	0.000	0.000	0.000
68	A	209	GLU	-1	-0.831	-0.895	14.155	0.764	0.764	0.000	0.000	0.000	0.000
69	A	210	ASP	-1	-0.779	-0.852	15.174	0.360	0.360	0.000	0.000	0.000	0.000
70	A	211	ALA	0	0.007	0.004	14.960	0.138	0.138	0.000	0.000	0.000	0.000
71	A	212	VAL	0	0.025	0.017	15.360	-0.093	-0.093	0.000	0.000	0.000	0.000
72	A	213	GLY	0	0.029	0.018	15.084	0.029	0.029	0.000	0.000	0.000	0.000
73	A	214	GLY	0	-0.039	-0.025	16.020	0.023	0.023	0.000	0.000	0.000	0.000
74	A	215	ARG	1	0.810	0.888	7.381	-0.780	-0.780	0.000	0.000	0.000	0.000
75	A	216	HIS	0	0.040	0.019	11.431	-0.174	-0.174	0.000	0.000	0.000	0.000
76	A	217	TYR	0	-0.026	-0.020	9.572	0.304	0.304	0.000	0.000	0.000	0.000
77	A	218	HIS	0	-0.007	0.004	10.346	-0.241	-0.241	0.000	0.000	0.000	0.000
78	A	219	ASN	0	-0.021	-0.011	11.305	-0.117	-0.117	0.000	0.000	0.000	0.000
79	A	220	GLN	0	0.007	0.004	12.293	0.112	0.112	0.000	0.000	0.000	0.000
80	A	221	TYR	0	0.035	0.008	15.588	-0.079	-0.079	0.000	0.000	0.000	0.000
81	A	222	ILE	0	-0.017	-0.016	15.670	0.017	0.017	0.000	0.000	0.000	0.000
82	A	223	PRO	0	0.060	0.042	19.871	-0.038	-0.038	0.000	0.000	0.000	0.000
83	A	224	VAL	0	-0.050	-0.035	21.610	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	225	ASP	-1	-0.853	-0.930	24.042	-0.127	-0.127	0.000	0.000	0.000	0.000
85	A	226	SER	0	-0.067	-0.027	26.585	0.011	0.011	0.000	0.000	0.000	0.000
86	A	227	HIS	0	0.051	0.042	28.080	0.008	0.008	0.000	0.000	0.000	0.000
87	A	228	ARG	1	0.865	0.912	29.895	0.125	0.125	0.000	0.000	0.000	0.000
88	A	229	LYS	1	0.909	0.945	25.860	0.158	0.158	0.000	0.000	0.000	0.000
89	A	230	SER	0	0.035	0.036	28.797	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	231	ASP	-1	-0.860	-0.920	28.847	-0.053	-0.053	0.000	0.000	0.000	0.000
91	A	232	THR	0	0.032	0.010	24.766	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	233	PHE	0	0.023	0.011	20.243	0.005	0.005	0.000	0.000	0.000	0.000
93	A	234	GLN	0	-0.018	-0.003	17.071	-0.077	-0.077	0.000	0.000	0.000	0.000
94	A	235	LEU	0	0.006	0.025	15.040	0.049	0.049	0.000	0.000	0.000	0.000
95	A	236	VAL	0	-0.022	-0.018	10.785	-0.103	-0.103	0.000	0.000	0.000	0.000
96	A	237	SER	0	-0.008	-0.012	11.249	0.178	0.178	0.000	0.000	0.000	0.000
97	A	238	ARG	1	0.851	0.908	6.158	-0.909	-0.909	0.000	0.000	0.000	0.000
98	A	239	ASP	-1	-0.758	-0.848	5.591	1.787	1.787	0.000	0.000	0.000	0.000
99	A	240	ILE	0	-0.031	-0.017	5.781	1.374	1.374	0.000	0.000	0.000	0.000
100	A	241	THR	0	-0.050	-0.030	7.668	-0.147	-0.147	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:142:SER)