FMO DATABASE

FMODB ID: NN2VQ

Calculation Name: 3Q63-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q63

Chain ID: A

ChEMBL ID:

UniProt ID: Q98IT8

Base Structure: X-ray

Registration Date: 2023-09-21

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	132
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1227121.269354
FMO2-HF: Nuclear repulsion	1173938.444398
FMO2-HF: Total energy	-53182.824956
FMO2-MP2: Total energy	-53339.241722

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:9:ARG)

Summations of interaction energy for fragment #1(A:9:ARG)

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.
-5.229	3.33	12.782	-8.683	-12.658	-0.079

Interaction energy analysis for fragmet #1(A:9:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.926 / q_NPA : 0.963

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	11	VAL	0	-0.103	-0.039	3.792	-4.451	-2.105	-0.025	-1.175	-1.146	0.004
4	A	12	VAL	0	0.038	0.021	6.082	2.112	2.112	0.000	0.000	0.000	0.000
5	A	13	VAL	0	-0.051	-0.017	9.348	-0.578	-0.578	0.000	0.000	0.000	0.000
6	A	14	GLU	-1	-0.897	-0.958	12.594	-18.089	-18.089	0.000	0.000	0.000	0.000
7	A	15	ARG	1	0.904	0.950	15.964	16.259	16.259	0.000	0.000	0.000	0.000
8	A	16	GLN	0	0.010	0.019	19.459	-0.184	-0.184	0.000	0.000	0.000	0.000
9	A	17	ILE	0	0.030	0.018	21.835	0.134	0.134	0.000	0.000	0.000	0.000
10	A	18	SER	0	-0.001	-0.004	25.068	0.240	0.240	0.000	0.000	0.000	0.000
11	A	19	HIS	0	-0.003	-0.019	27.954	0.557	0.557	0.000	0.000	0.000	0.000
12	A	20	PRO	0	-0.018	0.016	28.595	-0.302	-0.302	0.000	0.000	0.000	0.000
13	A	21	PRO	0	0.091	0.037	27.234	-0.172	-0.172	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.892	-0.949	27.824	-9.795	-9.795	0.000	0.000	0.000	0.000
15	A	23	LYS	1	0.835	0.928	30.115	9.823	9.823	0.000	0.000	0.000	0.000
16	A	24	LEU	0	0.059	0.038	22.601	-0.081	-0.081	0.000	0.000	0.000	0.000
17	A	25	TRP	0	0.043	0.015	22.705	-0.286	-0.286	0.000	0.000	0.000	0.000
18	A	26	ARG	1	0.908	0.962	26.268	9.073	9.073	0.000	0.000	0.000	0.000
19	A	27	ALA	0	0.046	0.021	25.905	0.034	0.034	0.000	0.000	0.000	0.000
20	A	28	LEU	0	-0.009	0.006	20.308	-0.307	-0.307	0.000	0.000	0.000	0.000
21	A	29	THR	0	-0.065	-0.050	22.991	-0.088	-0.088	0.000	0.000	0.000	0.000
22	A	30	GLN	0	0.039	0.008	25.609	0.322	0.322	0.000	0.000	0.000	0.000
23	A	31	PRO	0	0.012	0.019	26.705	-0.126	-0.126	0.000	0.000	0.000	0.000
24	A	32	HIS	0	0.060	0.020	27.236	-0.356	-0.356	0.000	0.000	0.000	0.000
25	A	33	LEU	0	0.015	0.021	27.404	0.005	0.005	0.000	0.000	0.000	0.000
26	A	34	ILE	0	-0.045	-0.025	21.948	-0.299	-0.299	0.000	0.000	0.000	0.000
27	A	35	GLU	-1	-0.967	-0.989	23.672	-10.921	-10.921	0.000	0.000	0.000	0.000
28	A	36	GLU	-1	-0.950	-0.958	25.569	-10.348	-10.348	0.000	0.000	0.000	0.000
29	A	37	TRP	0	-0.084	-0.054	18.160	-0.598	-0.598	0.000	0.000	0.000	0.000
30	A	38	LEU	0	-0.087	-0.032	17.558	-0.798	-0.798	0.000	0.000	0.000	0.000
31	A	39	MET	0	-0.034	-0.021	18.549	-0.117	-0.117	0.000	0.000	0.000	0.000
32	A	40	LYS	1	1.038	1.026	23.087	10.452	10.452	0.000	0.000	0.000	0.000
33	A	41	ASN	0	-0.036	-0.025	22.926	-0.376	-0.376	0.000	0.000	0.000	0.000
34	A	42	ASP	-1	-0.829	-0.897	24.676	-10.823	-10.823	0.000	0.000	0.000	0.000
35	A	43	PHE	0	0.010	0.019	21.318	0.116	0.116	0.000	0.000	0.000	0.000
36	A	44	LYS	1	0.947	0.962	24.836	9.982	9.982	0.000	0.000	0.000	0.000
37	A	45	PRO	0	-0.001	0.015	25.017	-0.307	-0.307	0.000	0.000	0.000	0.000
38	A	46	ALA	0	-0.031	-0.021	25.360	0.332	0.332	0.000	0.000	0.000	0.000
39	A	47	VAL	0	0.025	0.000	22.066	-0.278	-0.278	0.000	0.000	0.000	0.000
40	A	48	GLY	0	0.001	0.006	22.278	0.439	0.439	0.000	0.000	0.000	0.000
41	A	49	HIS	0	-0.075	-0.032	23.563	0.351	0.351	0.000	0.000	0.000	0.000
42	A	50	ARG	1	0.835	0.894	21.775	11.279	11.279	0.000	0.000	0.000	0.000
43	A	51	PHE	0	-0.064	-0.023	19.526	0.344	0.344	0.000	0.000	0.000	0.000
44	A	52	ASN	0	-0.001	-0.009	21.208	-0.124	-0.124	0.000	0.000	0.000	0.000
45	A	53	ILE	0	-0.004	0.006	17.450	0.296	0.296	0.000	0.000	0.000	0.000
46	A	54	SER	0	-0.041	-0.033	20.223	-0.208	-0.208	0.000	0.000	0.000	0.000
47	A	55	ALA	0	0.037	0.009	21.447	0.079	0.079	0.000	0.000	0.000	0.000
48	A	56	ASP	-1	-0.892	-0.947	23.351	-10.581	-10.581	0.000	0.000	0.000	0.000
49	A	57	TRP	0	-0.072	-0.037	19.155	0.164	0.164	0.000	0.000	0.000	0.000
50	A	58	GLY	0	-0.002	-0.005	24.993	0.064	0.064	0.000	0.000	0.000	0.000
51	A	59	GLY	0	-0.050	-0.007	20.536	-0.176	-0.176	0.000	0.000	0.000	0.000
52	A	60	VAL	0	0.007	-0.017	19.830	0.343	0.343	0.000	0.000	0.000	0.000
53	A	61	LEU	0	-0.068	-0.018	14.425	-0.782	-0.782	0.000	0.000	0.000	0.000
54	A	62	ASP	-1	-0.850	-0.933	17.138	-12.956	-12.956	0.000	0.000	0.000	0.000
55	A	63	CYS	0	-0.093	-0.052	16.659	-1.181	-1.181	0.000	0.000	0.000	0.000
56	A	64	GLU	-1	-0.793	-0.885	17.587	-11.969	-11.969	0.000	0.000	0.000	0.000
57	A	65	VAL	0	-0.045	-0.012	17.997	-0.813	-0.813	0.000	0.000	0.000	0.000
58	A	66	LEU	0	-0.029	-0.008	14.224	0.339	0.339	0.000	0.000	0.000	0.000
59	A	67	ALA	0	-0.005	-0.009	18.558	0.451	0.451	0.000	0.000	0.000	0.000
60	A	68	VAL	0	0.000	-0.009	20.124	-0.289	-0.289	0.000	0.000	0.000	0.000
61	A	69	GLU	-1	-0.923	-0.956	22.989	-11.320	-11.320	0.000	0.000	0.000	0.000
62	A	70	PRO	0	0.020	-0.005	24.591	-0.260	-0.260	0.000	0.000	0.000	0.000
63	A	71	ASN	0	-0.030	-0.030	26.434	0.086	0.086	0.000	0.000	0.000	0.000
64	A	72	LYS	1	0.929	0.980	23.741	10.478	10.478	0.000	0.000	0.000	0.000
65	A	73	THR	0	0.025	0.014	18.193	-0.788	-0.788	0.000	0.000	0.000	0.000
66	A	74	LEU	0	-0.008	0.009	19.052	0.604	0.604	0.000	0.000	0.000	0.000
67	A	75	SER	0	-0.024	-0.009	14.070	-0.763	-0.763	0.000	0.000	0.000	0.000
68	A	76	TYR	0	0.077	0.020	15.190	0.796	0.796	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.012	0.008	13.220	-1.012	-1.012	0.000	0.000	0.000	0.000
70	A	78	TRP	0	0.053	0.020	11.562	0.675	0.675	0.000	0.000	0.000	0.000
71	A	79	ASN	0	0.010	-0.001	11.793	-2.939	-2.939	0.000	0.000	0.000	0.000
72	A	80	LEU	0	0.045	0.033	13.605	0.802	0.802	0.000	0.000	0.000	0.000
73	A	81	ALA	0	-0.011	0.012	14.483	-0.787	-0.787	0.000	0.000	0.000	0.000
74	A	82	HIS	0	0.026	-0.003	15.896	0.344	0.344	0.000	0.000	0.000	0.000
75	A	83	GLN	0	-0.013	-0.006	16.587	-0.539	-0.539	0.000	0.000	0.000	0.000
76	A	84	ASP	-1	-0.854	-0.920	15.274	-18.315	-18.315	0.000	0.000	0.000	0.000
77	A	85	PRO	0	0.026	0.000	12.679	-0.767	-0.767	0.000	0.000	0.000	0.000
78	A	86	ALA	0	0.018	0.007	10.837	-1.905	-1.905	0.000	0.000	0.000	0.000
79	A	87	PHE	0	-0.084	-0.061	10.953	-1.860	-1.860	0.000	0.000	0.000	0.000
80	A	88	ASP	-1	-0.822	-0.877	12.648	-17.790	-17.790	0.000	0.000	0.000	0.000
81	A	89	LEU	0	-0.025	-0.001	7.657	-1.636	-1.636	0.000	0.000	0.000	0.000
82	A	90	ARG	1	0.815	0.893	8.795	20.462	20.462	0.000	0.000	0.000	0.000
83	A	91	SER	0	-0.034	-0.036	7.850	-2.699	-2.699	0.000	0.000	0.000	0.000
84	A	92	VAL	0	0.023	0.013	8.453	2.140	2.140	0.000	0.000	0.000	0.000
85	A	93	VAL	0	-0.020	0.004	9.582	-2.413	-2.413	0.000	0.000	0.000	0.000
86	A	94	THR	0	0.021	0.003	12.246	1.783	1.783	0.000	0.000	0.000	0.000
87	A	95	PHE	0	-0.006	0.005	14.153	-0.888	-0.888	0.000	0.000	0.000	0.000
88	A	96	THR	0	0.005	-0.011	16.972	0.215	0.215	0.000	0.000	0.000	0.000
89	A	97	LEU	0	-0.022	-0.013	18.695	-0.218	-0.218	0.000	0.000	0.000	0.000
90	A	98	THR	0	-0.009	-0.010	21.485	0.223	0.223	0.000	0.000	0.000	0.000
91	A	99	PRO	0	-0.002	0.007	23.786	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	100	THR	0	0.009	0.009	25.844	-0.061	-0.061	0.000	0.000	0.000	0.000
93	A	101	PRO	0	0.003	-0.022	28.787	0.156	0.156	0.000	0.000	0.000	0.000
94	A	102	THR	0	-0.007	-0.005	29.177	0.171	0.171	0.000	0.000	0.000	0.000
95	A	103	GLY	0	0.016	0.019	28.819	0.080	0.080	0.000	0.000	0.000	0.000
96	A	104	THR	0	-0.087	-0.054	23.989	0.170	0.170	0.000	0.000	0.000	0.000
97	A	105	HIS	0	-0.004	0.016	18.211	0.311	0.311	0.000	0.000	0.000	0.000
98	A	106	LEU	0	0.005	-0.002	18.216	0.088	0.088	0.000	0.000	0.000	0.000
99	A	107	ARG	1	0.954	0.988	13.262	18.071	18.071	0.000	0.000	0.000	0.000
100	A	108	MET	0	-0.048	0.004	11.333	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	109	GLU	-1	-0.927	-0.982	9.330	-25.572	-25.572	0.000	0.000	0.000	0.000
102	A	110	GLN	0	0.066	0.014	7.324	0.405	0.405	0.000	0.000	0.000	0.000
103	A	111	SER	0	-0.024	-0.027	4.882	-3.775	-3.775	0.000	0.000	0.000	0.000
104	A	112	GLY	0	0.041	0.016	3.447	4.012	4.262	0.001	-0.064	-0.187	0.000
105	A	113	PHE	0	-0.034	0.003	2.056	-0.383	0.725	1.921	-0.963	-2.066	-0.004
106	A	114	ARG	1	0.946	0.980	1.927	10.689	9.974	7.484	-3.756	-3.013	-0.046
107	A	115	PRO	0	-0.014	-0.019	4.090	-3.047	-2.692	0.000	-0.038	-0.317	0.000
108	A	116	ASP	-1	-0.871	-0.934	4.966	-28.475	-28.471	-0.001	-0.006	0.002	0.000
109	A	117	GLN	0	0.026	0.016	6.018	-0.452	-0.452	0.000	0.000	0.000	0.000
110	A	118	ARG	1	0.948	0.961	2.785	47.339	48.188	0.471	-0.341	-0.978	-0.004
111	A	119	ARG	1	0.990	1.012	6.546	21.623	21.623	0.000	0.000	0.000	0.000
112	A	120	ALA	0	0.070	0.037	7.516	0.869	0.869	0.000	0.000	0.000	0.000
113	A	121	TYR	0	0.012	0.005	2.383	-14.337	-9.975	2.931	-2.340	-4.953	-0.029
114	A	122	GLY	0	-0.027	-0.031	5.568	0.567	0.567	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.017	-0.022	7.254	2.380	2.380	0.000	0.000	0.000	0.000
116	A	124	ALA	0	0.059	0.050	7.292	1.993	1.993	0.000	0.000	0.000	0.000
117	A	125	LYS	1	0.903	0.942	5.406	36.635	36.635	0.000	0.000	0.000	0.000
118	A	126	MET	0	-0.019	-0.002	9.540	1.872	1.872	0.000	0.000	0.000	0.000
119	A	127	GLY	0	0.031	0.013	12.254	1.463	1.463	0.000	0.000	0.000	0.000
120	A	128	TRP	0	0.030	0.005	10.335	1.876	1.876	0.000	0.000	0.000	0.000
121	A	129	PRO	0	-0.035	-0.016	12.779	1.330	1.330	0.000	0.000	0.000	0.000
122	A	130	GLN	0	0.026	0.009	15.979	0.826	0.826	0.000	0.000	0.000	0.000
123	A	131	PHE	0	0.006	0.004	15.061	0.683	0.683	0.000	0.000	0.000	0.000
124	A	132	PHE	0	-0.020	-0.026	15.656	0.563	0.563	0.000	0.000	0.000	0.000
125	A	133	GLU	-1	-0.888	-0.929	19.319	-12.526	-12.526	0.000	0.000	0.000	0.000
126	A	134	LYS	1	0.925	0.965	21.849	13.302	13.302	0.000	0.000	0.000	0.000
127	A	135	LEU	0	0.002	0.005	21.233	0.545	0.545	0.000	0.000	0.000	0.000
128	A	136	GLU	-1	-0.908	-0.980	22.665	-12.613	-12.613	0.000	0.000	0.000	0.000
129	A	137	GLN	0	-0.014	-0.007	25.206	0.665	0.665	0.000	0.000	0.000	0.000
130	A	138	LEU	0	-0.051	-0.001	26.710	0.420	0.420	0.000	0.000	0.000	0.000
131	A	139	LEU	0	-0.141	-0.078	25.564	0.469	0.469	0.000	0.000	0.000	0.000
132	A	140	ASP	-1	-0.871	-0.921	28.777	-10.057	-10.057	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ARG)