FMO DATABASE

FMODB ID: ZV2GN

Calculation Name: 3Q9V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q9V

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RRR8

Base Structure: X-ray

Registration Date: 2023-09-20

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	98
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-735856.157994
FMO2-HF: Nuclear repulsion	697360.2602
FMO2-HF: Total energy	-38495.897794
FMO2-MP2: Total energy	-38609.559575

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:124:GLU)

Summations of interaction energy for fragment #1(A:124: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.
-44.35	-40.695	0.064	-1.613	-2.108	0.002

Interaction energy analysis for fragmet #1(A:124:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.930 / 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	126	LEU	0	0.005	0.008	3.217	2.554	5.439	0.065	-1.488	-1.463	0.002
4	A	127	SER	0	0.028	-0.013	5.913	-1.524	-1.524	0.000	0.000	0.000	0.000
5	A	128	MET	0	-0.075	-0.030	8.517	-0.756	-0.756	0.000	0.000	0.000	0.000
6	A	129	GLY	0	0.016	-0.001	12.106	-1.529	-1.529	0.000	0.000	0.000	0.000
7	A	130	ASP	-1	-0.787	-0.868	12.962	17.304	17.304	0.000	0.000	0.000	0.000
8	A	131	LEU	0	-0.041	-0.003	13.017	-0.097	-0.097	0.000	0.000	0.000	0.000
9	A	132	THR	0	0.033	0.026	7.041	2.014	2.014	0.000	0.000	0.000	0.000
10	A	133	LEU	0	-0.021	-0.004	7.598	-1.693	-1.693	0.000	0.000	0.000	0.000
11	A	134	ASP	-1	-0.753	-0.871	4.038	39.844	40.095	0.002	-0.082	-0.171	0.000
12	A	135	PRO	0	-0.006	-0.022	4.137	-2.335	-2.178	-0.001	-0.016	-0.140	0.000
13	A	136	GLN	0	-0.025	0.002	3.865	-4.402	-4.174	-0.001	-0.022	-0.207	0.000
14	A	137	LYS	1	0.872	0.910	4.364	-41.354	-41.220	-0.001	-0.005	-0.127	0.000
15	A	138	ARG	1	0.799	0.906	8.043	-19.489	-19.489	0.000	0.000	0.000	0.000
16	A	139	LEU	0	0.049	0.050	8.961	-1.122	-1.122	0.000	0.000	0.000	0.000
17	A	140	VAL	0	-0.034	-0.039	9.495	1.460	1.460	0.000	0.000	0.000	0.000
18	A	141	THR	0	-0.010	0.014	11.415	-0.998	-0.998	0.000	0.000	0.000	0.000
19	A	142	TYR	0	-0.008	-0.038	13.601	0.340	0.340	0.000	0.000	0.000	0.000
20	A	143	LYS	1	0.835	0.892	15.601	-15.172	-15.172	0.000	0.000	0.000	0.000
21	A	144	GLY	0	0.005	0.020	14.156	-0.350	-0.350	0.000	0.000	0.000	0.000
22	A	145	GLU	-1	-0.872	-0.929	15.205	15.260	15.260	0.000	0.000	0.000	0.000
23	A	146	GLU	-1	-0.842	-0.910	14.539	17.497	17.497	0.000	0.000	0.000	0.000
24	A	147	LEU	0	-0.014	-0.007	15.617	-1.033	-1.033	0.000	0.000	0.000	0.000
25	A	148	ARG	1	0.870	0.925	16.563	-14.241	-14.241	0.000	0.000	0.000	0.000
26	A	149	LEU	0	-0.035	-0.020	15.353	-0.855	-0.855	0.000	0.000	0.000	0.000
27	A	150	SER	0	-0.011	-0.026	18.373	0.136	0.136	0.000	0.000	0.000	0.000
28	A	151	PRO	0	0.040	-0.006	16.452	0.492	0.492	0.000	0.000	0.000	0.000
29	A	152	LYS	1	0.872	0.924	16.470	-12.620	-12.620	0.000	0.000	0.000	0.000
30	A	153	GLU	-1	-0.744	-0.836	18.474	12.534	12.534	0.000	0.000	0.000	0.000
31	A	154	PHE	0	0.013	0.012	9.084	0.198	0.198	0.000	0.000	0.000	0.000
32	A	155	ASP	-1	-0.801	-0.879	13.910	16.083	16.083	0.000	0.000	0.000	0.000
33	A	156	ILE	0	-0.003	-0.012	15.044	0.257	0.257	0.000	0.000	0.000	0.000
34	A	157	LEU	0	0.000	0.003	14.126	0.116	0.116	0.000	0.000	0.000	0.000
35	A	158	ALA	0	0.029	0.009	10.706	0.713	0.713	0.000	0.000	0.000	0.000
36	A	159	LEU	0	-0.028	0.002	12.145	0.671	0.671	0.000	0.000	0.000	0.000
37	A	160	LEU	0	-0.017	-0.021	14.977	0.191	0.191	0.000	0.000	0.000	0.000
38	A	161	ILE	0	-0.024	-0.010	10.586	-0.233	-0.233	0.000	0.000	0.000	0.000
39	A	162	ARG	1	0.895	0.954	11.463	-16.878	-16.878	0.000	0.000	0.000	0.000
40	A	163	GLN	0	0.014	0.014	13.126	-0.297	-0.297	0.000	0.000	0.000	0.000
41	A	164	PRO	0	0.030	0.017	14.592	-1.116	-1.116	0.000	0.000	0.000	0.000
42	A	165	GLY	0	-0.045	-0.016	17.511	-0.316	-0.316	0.000	0.000	0.000	0.000
43	A	166	ARG	1	0.829	0.905	19.459	-14.269	-14.269	0.000	0.000	0.000	0.000
44	A	167	VAL	0	-0.042	-0.029	21.804	0.134	0.134	0.000	0.000	0.000	0.000
45	A	168	TYR	0	0.017	0.007	16.336	-0.324	-0.324	0.000	0.000	0.000	0.000
46	A	169	SER	0	0.009	-0.024	23.254	-0.346	-0.346	0.000	0.000	0.000	0.000
47	A	170	ARG	1	0.868	0.882	25.395	-8.839	-8.839	0.000	0.000	0.000	0.000
48	A	171	GLN	0	0.036	0.015	26.378	0.210	0.210	0.000	0.000	0.000	0.000
49	A	172	GLU	-1	-0.756	-0.828	22.415	12.093	12.093	0.000	0.000	0.000	0.000
50	A	173	ILE	0	0.010	-0.005	21.089	0.366	0.366	0.000	0.000	0.000	0.000
51	A	174	GLY	0	0.038	0.004	22.211	0.196	0.196	0.000	0.000	0.000	0.000
52	A	175	GLN	0	-0.066	-0.024	22.094	-0.450	-0.450	0.000	0.000	0.000	0.000
53	A	176	GLU	-1	-0.887	-0.951	18.180	13.846	13.846	0.000	0.000	0.000	0.000
54	A	177	ILE	0	-0.064	-0.021	17.423	0.478	0.478	0.000	0.000	0.000	0.000
55	A	178	TRP	0	0.023	0.000	19.942	0.122	0.122	0.000	0.000	0.000	0.000
56	A	179	GLN	0	-0.029	-0.007	19.834	-0.556	-0.556	0.000	0.000	0.000	0.000
57	A	180	GLY	0	0.034	0.008	24.081	-0.305	-0.305	0.000	0.000	0.000	0.000
58	A	181	ARG	1	0.874	0.958	24.926	-10.496	-10.496	0.000	0.000	0.000	0.000
59	A	182	LEU	0	-0.034	-0.025	26.051	0.035	0.035	0.000	0.000	0.000	0.000
60	A	183	PRO	0	0.020	0.023	30.062	-0.067	-0.067	0.000	0.000	0.000	0.000
61	A	184	GLU	-1	-0.876	-0.943	33.627	7.661	7.661	0.000	0.000	0.000	0.000
62	A	185	GLY	0	-0.009	-0.002	35.878	-0.111	-0.111	0.000	0.000	0.000	0.000
63	A	186	SER	0	-0.087	-0.038	31.966	0.092	0.092	0.000	0.000	0.000	0.000
64	A	187	ASN	0	0.050	0.010	31.788	0.170	0.170	0.000	0.000	0.000	0.000
65	A	188	VAL	0	0.033	0.018	26.110	0.209	0.209	0.000	0.000	0.000	0.000
66	A	189	VAL	0	0.048	0.032	24.547	0.281	0.281	0.000	0.000	0.000	0.000
67	A	190	ASP	-1	-0.756	-0.830	25.599	9.830	9.830	0.000	0.000	0.000	0.000
68	A	191	VAL	0	0.021	0.016	27.715	0.118	0.118	0.000	0.000	0.000	0.000
69	A	192	HIS	0	-0.005	-0.007	22.308	0.274	0.274	0.000	0.000	0.000	0.000
70	A	193	MET	0	-0.028	-0.008	21.273	0.467	0.467	0.000	0.000	0.000	0.000
71	A	194	ALA	0	-0.020	-0.007	24.339	0.181	0.181	0.000	0.000	0.000	0.000
72	A	195	ASN	0	-0.011	-0.016	24.308	0.004	0.004	0.000	0.000	0.000	0.000
73	A	196	LEU	0	0.011	0.017	18.264	0.187	0.187	0.000	0.000	0.000	0.000
74	A	197	ARG	1	0.818	0.878	21.993	-10.595	-10.595	0.000	0.000	0.000	0.000
75	A	198	ALA	0	-0.032	-0.019	24.435	0.002	0.002	0.000	0.000	0.000	0.000
76	A	199	LYS	1	0.856	0.903	21.199	-12.370	-12.370	0.000	0.000	0.000	0.000
77	A	200	LEU	0	-0.022	-0.012	18.211	0.328	0.328	0.000	0.000	0.000	0.000
78	A	201	ARG	1	0.886	0.936	21.689	-10.151	-10.151	0.000	0.000	0.000	0.000
79	A	202	ASP	-1	-0.934	-0.953	23.747	11.343	11.343	0.000	0.000	0.000	0.000
80	A	203	LEU	0	0.000	0.016	18.840	0.072	0.072	0.000	0.000	0.000	0.000
81	A	204	ASP	-1	-0.823	-0.900	21.743	11.766	11.766	0.000	0.000	0.000	0.000
82	A	205	GLY	0	0.018	0.002	21.238	0.142	0.142	0.000	0.000	0.000	0.000
83	A	206	TYR	0	-0.135	-0.097	21.958	-0.259	-0.259	0.000	0.000	0.000	0.000
84	A	207	GLY	0	-0.054	-0.022	24.518	0.067	0.067	0.000	0.000	0.000	0.000
85	A	208	LEU	0	0.052	0.054	18.317	-0.093	-0.093	0.000	0.000	0.000	0.000
86	A	209	LEU	0	0.037	0.030	21.138	0.238	0.238	0.000	0.000	0.000	0.000
87	A	210	ARG	1	0.859	0.928	22.626	-12.003	-12.003	0.000	0.000	0.000	0.000
88	A	211	THR	0	0.019	0.001	25.477	0.203	0.203	0.000	0.000	0.000	0.000
89	A	212	VAL	0	-0.017	0.006	27.714	-0.211	-0.211	0.000	0.000	0.000	0.000
90	A	213	ARG	1	0.963	0.976	30.261	-8.219	-8.219	0.000	0.000	0.000	0.000
91	A	214	GLY	0	0.048	0.022	32.767	0.079	0.079	0.000	0.000	0.000	0.000
92	A	215	VAL	0	-0.012	-0.015	29.447	-0.199	-0.199	0.000	0.000	0.000	0.000
93	A	216	GLY	0	0.030	0.023	27.065	0.060	0.060	0.000	0.000	0.000	0.000
94	A	217	TYR	0	-0.077	-0.062	23.566	-0.272	-0.272	0.000	0.000	0.000	0.000
95	A	218	ALA	0	0.054	0.044	21.760	0.218	0.218	0.000	0.000	0.000	0.000
96	A	219	LEU	0	0.006	0.009	15.579	-0.375	-0.375	0.000	0.000	0.000	0.000
97	A	220	ARG	1	0.926	0.950	19.113	-13.988	-13.988	0.000	0.000	0.000	0.000
98	A	221	GLY	0	0.095	0.057	16.463	-0.578	-0.578	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:124:GLU)