FMO DATABASE

FMODB ID: 669LZ

Calculation Name: 3FC7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	100
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-685587.227938
FMO2-HF: Nuclear repulsion	648144.668705
FMO2-HF: Total energy	-37442.559232
FMO2-MP2: Total energy	-37552.018598

3D Structure Molmil

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.
1.035	2.661	0.04	-0.573	-1.094	-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 : -0.024 / q_NPA : -0.035

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	-0.078	-0.034	2.878	0.684	2.039	0.039	-0.513	-0.881	-0.001
4	A	145	PRO	0	0.021	0.011	4.053	0.333	0.604	0.001	-0.060	-0.213	0.000
5	A	146	ASP	-1	-0.911	-0.957	6.058	1.302	1.302	0.000	0.000	0.000	0.000
6	A	147	GLY	0	-0.015	-0.012	7.301	-0.247	-0.247	0.000	0.000	0.000	0.000
7	A	148	ILE	0	-0.048	-0.030	10.292	0.113	0.113	0.000	0.000	0.000	0.000
8	A	149	VAL	0	0.051	0.011	13.504	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	150	HIS	0	-0.038	-0.003	16.943	0.024	0.024	0.000	0.000	0.000	0.000
10	A	151	LEU	0	0.018	0.012	19.392	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	152	THR	0	0.030	0.033	22.606	0.009	0.009	0.000	0.000	0.000	0.000
12	A	153	THR	0	0.022	0.000	25.447	0.003	0.003	0.000	0.000	0.000	0.000
13	A	154	ASN	0	-0.042	-0.021	27.285	0.007	0.007	0.000	0.000	0.000	0.000
14	A	155	GLY	0	0.027	0.003	25.050	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	156	THR	0	0.001	0.001	24.811	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	157	ILE	0	-0.014	-0.009	20.816	0.005	0.005	0.000	0.000	0.000	0.000
17	A	158	LEU	0	-0.013	-0.006	23.112	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	159	SER	0	-0.015	-0.028	19.837	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	160	VAL	0	-0.008	-0.001	15.843	0.014	0.014	0.000	0.000	0.000	0.000
20	A	161	ASN	0	0.011	0.035	11.525	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	162	PRO	0	0.078	0.018	12.775	0.003	0.003	0.000	0.000	0.000	0.000
22	A	163	SER	0	0.010	0.017	7.881	-0.058	-0.058	0.000	0.000	0.000	0.000
23	A	164	MET	0	-0.039	-0.020	10.439	0.002	0.002	0.000	0.000	0.000	0.000
24	A	165	ALA	0	0.018	0.018	12.715	0.017	0.017	0.000	0.000	0.000	0.000
25	A	166	GLY	0	0.042	0.015	12.601	0.021	0.021	0.000	0.000	0.000	0.000
26	A	167	ARG	1	0.821	0.908	8.798	0.240	0.240	0.000	0.000	0.000	0.000
27	A	168	LEU	0	-0.039	-0.038	12.128	0.035	0.035	0.000	0.000	0.000	0.000
28	A	169	GLY	0	-0.033	0.020	15.101	0.028	0.028	0.000	0.000	0.000	0.000
29	A	170	ALA	0	-0.028	-0.014	16.809	0.031	0.031	0.000	0.000	0.000	0.000
30	A	171	ASP	-1	-0.842	-0.929	17.680	-0.234	-0.234	0.000	0.000	0.000	0.000
31	A	172	PRO	0	0.009	-0.034	17.938	0.020	0.020	0.000	0.000	0.000	0.000
32	A	173	ASP	-1	-0.894	-0.930	20.448	-0.154	-0.154	0.000	0.000	0.000	0.000
33	A	174	THR	0	-0.085	-0.043	23.167	0.014	0.014	0.000	0.000	0.000	0.000
34	A	175	LEU	0	-0.036	-0.006	18.073	0.012	0.012	0.000	0.000	0.000	0.000
35	A	176	VAL	0	-0.018	-0.005	22.387	0.016	0.016	0.000	0.000	0.000	0.000
36	A	177	GLY	0	0.002	0.008	24.152	0.010	0.010	0.000	0.000	0.000	0.000
37	A	178	GLN	0	-0.042	-0.017	24.705	0.006	0.006	0.000	0.000	0.000	0.000
38	A	179	GLN	0	-0.015	-0.003	25.080	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	180	LEU	0	0.059	0.016	18.625	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	181	SER	0	-0.015	-0.021	22.019	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	182	ALA	0	-0.089	-0.040	24.275	0.002	0.002	0.000	0.000	0.000	0.000
42	A	183	VAL	0	0.007	0.001	19.840	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	184	MET	0	-0.048	-0.009	17.877	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	185	ASP	-1	-0.876	-0.942	19.801	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	186	SER	0	0.020	-0.006	21.683	0.006	0.006	0.000	0.000	0.000	0.000
46	A	187	GLU	-1	-0.944	-0.962	24.187	0.023	0.023	0.000	0.000	0.000	0.000
47	A	188	ALA	0	0.081	0.039	19.178	0.007	0.007	0.000	0.000	0.000	0.000
48	A	189	ALA	0	-0.039	-0.023	20.780	0.008	0.008	0.000	0.000	0.000	0.000
49	A	190	ASN	0	0.004	-0.008	21.700	0.003	0.003	0.000	0.000	0.000	0.000
50	A	191	GLN	0	0.028	0.016	22.280	0.008	0.008	0.000	0.000	0.000	0.000
51	A	192	ARG	1	0.792	0.873	13.774	0.014	0.014	0.000	0.000	0.000	0.000
52	A	193	LEU	0	-0.011	-0.016	20.575	0.006	0.006	0.000	0.000	0.000	0.000
53	A	194	GLU	-1	-0.931	-0.957	23.490	0.028	0.028	0.000	0.000	0.000	0.000
54	A	195	ALA	0	-0.017	-0.004	20.936	0.004	0.004	0.000	0.000	0.000	0.000
55	A	196	GLY	0	0.002	-0.017	22.357	0.006	0.006	0.000	0.000	0.000	0.000
56	A	197	LYS	1	0.899	0.968	22.962	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	198	SER	0	0.071	0.037	25.474	0.000	0.000	0.000	0.000	0.000	0.000
58	A	199	ALA	0	-0.052	-0.027	22.778	0.000	0.000	0.000	0.000	0.000	0.000
59	A	200	VAL	0	-0.030	-0.016	24.798	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	201	GLU	-1	-0.986	-0.977	27.054	0.030	0.030	0.000	0.000	0.000	0.000
61	A	202	ASN	0	-0.080	-0.041	28.063	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	203	GLY	0	-0.003	0.016	28.135	0.003	0.003	0.000	0.000	0.000	0.000
63	A	204	THR	0	-0.068	-0.043	24.422	0.005	0.005	0.000	0.000	0.000	0.000
64	A	205	ALA	0	-0.013	-0.010	19.614	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	206	THR	0	-0.022	0.005	19.808	0.003	0.003	0.000	0.000	0.000	0.000
66	A	207	ARG	1	0.887	0.904	13.883	-0.344	-0.344	0.000	0.000	0.000	0.000
67	A	208	SER	0	0.043	0.040	16.474	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	209	GLU	-1	-0.819	-0.899	13.800	0.342	0.342	0.000	0.000	0.000	0.000
69	A	210	ASP	-1	-0.795	-0.861	15.017	0.030	0.030	0.000	0.000	0.000	0.000
70	A	211	ALA	0	0.017	0.008	14.726	0.009	0.009	0.000	0.000	0.000	0.000
71	A	212	VAL	0	0.033	0.020	14.876	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	213	GLY	0	0.003	0.010	14.572	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	214	GLY	0	-0.038	-0.035	14.690	0.023	0.023	0.000	0.000	0.000	0.000
74	A	215	ARG	1	0.848	0.922	7.786	0.552	0.552	0.000	0.000	0.000	0.000
75	A	216	HIS	0	0.033	0.021	10.486	0.052	0.052	0.000	0.000	0.000	0.000
76	A	217	TYR	0	0.002	0.001	9.371	-0.097	-0.097	0.000	0.000	0.000	0.000
77	A	218	HIS	0	-0.006	0.010	10.206	0.025	0.025	0.000	0.000	0.000	0.000
78	A	219	ASN	0	-0.044	-0.016	11.128	0.036	0.036	0.000	0.000	0.000	0.000
79	A	220	GLN	0	0.002	-0.003	13.146	0.077	0.077	0.000	0.000	0.000	0.000
80	A	221	TYR	0	0.011	-0.004	15.557	-0.036	-0.036	0.000	0.000	0.000	0.000
81	A	222	ILE	0	-0.033	-0.027	16.210	0.010	0.010	0.000	0.000	0.000	0.000
82	A	223	PRO	0	0.065	0.037	20.256	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	224	VAL	0	-0.040	-0.015	22.197	0.001	0.001	0.000	0.000	0.000	0.000
84	A	225	ASP	-1	-0.930	-0.983	24.547	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	226	SER	0	-0.012	-0.019	27.129	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	227	HIS	0	0.043	0.035	28.727	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	228	ARG	1	0.939	0.969	30.365	0.017	0.017	0.000	0.000	0.000	0.000
88	A	229	LYS	1	0.923	0.977	26.498	0.037	0.037	0.000	0.000	0.000	0.000
89	A	230	SER	0	0.068	0.037	29.057	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	231	ASP	-1	-0.945	-0.960	28.764	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	232	THR	0	-0.032	-0.044	24.892	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	233	PHE	0	0.034	0.013	19.949	0.010	0.010	0.000	0.000	0.000	0.000
93	A	234	GLN	0	-0.022	-0.008	17.247	-0.039	-0.039	0.000	0.000	0.000	0.000
94	A	235	LEU	0	0.001	0.013	14.594	0.026	0.026	0.000	0.000	0.000	0.000
95	A	236	VAL	0	-0.019	-0.010	10.810	-0.034	-0.034	0.000	0.000	0.000	0.000
96	A	237	SER	0	-0.015	-0.025	10.918	0.019	0.019	0.000	0.000	0.000	0.000
97	A	238	ARG	1	0.974	0.996	6.099	-1.207	-1.207	0.000	0.000	0.000	0.000
98	A	239	ASP	-1	-0.783	-0.857	5.563	-0.659	-0.659	0.000	0.000	0.000	0.000
99	A	240	ILE	0	-0.040	-0.027	5.499	0.045	0.045	0.000	0.000	0.000	0.000
100	A	241	THR	0	-0.053	-0.052	6.503	0.035	0.035	0.000	0.000	0.000	0.000

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