FMO DATABASE

FMODB ID: 82Y9Y

Calculation Name: 3Q4N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q4N

Chain ID: A

ChEMBL ID:

UniProt ID: Q58164

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	169
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1920441.183163
FMO2-HF: Nuclear repulsion	1850750.464451
FMO2-HF: Total energy	-69690.718712
FMO2-MP2: Total energy	-69894.664304

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:12:PRO)

Summations of interaction energy for fragment #1(A:12:PRO)

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.
-4.419	-0.231	0.085	-1.774	-2.498	-0.005

Interaction energy analysis for fragmet #1(A:12:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.026

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	14	SER	0	0.050	0.020	3.844	0.785	2.703	-0.019	-0.945	-0.954	-0.002
4	A	15	GLU	-1	-0.840	-0.910	6.615	0.338	0.338	0.000	0.000	0.000	0.000
5	A	16	GLU	-1	-0.866	-0.938	10.258	-0.427	-0.427	0.000	0.000	0.000	0.000
6	A	17	GLU	-1	-0.747	-0.864	5.727	-3.197	-3.197	0.000	0.000	0.000	0.000
7	A	18	LYS	1	0.770	0.868	6.908	-0.252	-0.252	0.000	0.000	0.000	0.000
8	A	19	GLU	-1	-0.939	-0.966	10.607	-0.133	-0.133	0.000	0.000	0.000	0.000
9	A	20	GLY	0	0.056	0.016	13.386	0.033	0.033	0.000	0.000	0.000	0.000
10	A	21	LEU	0	-0.025	-0.013	9.227	0.030	0.030	0.000	0.000	0.000	0.000
11	A	22	ILE	0	-0.039	-0.029	13.459	0.071	0.071	0.000	0.000	0.000	0.000
12	A	23	GLU	-1	-0.781	-0.888	16.145	-0.189	-0.189	0.000	0.000	0.000	0.000
13	A	24	MET	0	0.005	0.012	16.502	0.038	0.038	0.000	0.000	0.000	0.000
14	A	25	ARG	1	0.760	0.858	16.918	0.296	0.296	0.000	0.000	0.000	0.000
15	A	26	GLU	-1	-0.776	-0.897	18.749	-0.122	-0.122	0.000	0.000	0.000	0.000
16	A	27	GLU	-1	-0.832	-0.913	21.397	-0.199	-0.199	0.000	0.000	0.000	0.000
17	A	28	GLU	-1	-0.728	-0.842	20.398	-0.300	-0.300	0.000	0.000	0.000	0.000
18	A	29	LYS	1	0.782	0.873	23.416	0.159	0.159	0.000	0.000	0.000	0.000
19	A	30	LEU	0	-0.036	-0.009	25.227	0.023	0.023	0.000	0.000	0.000	0.000
20	A	31	ALA	0	0.012	0.007	26.644	0.017	0.017	0.000	0.000	0.000	0.000
21	A	32	ARG	1	0.726	0.824	27.189	0.173	0.173	0.000	0.000	0.000	0.000
22	A	33	ASP	-1	-0.753	-0.860	29.079	-0.126	-0.126	0.000	0.000	0.000	0.000
23	A	34	VAL	0	0.004	-0.002	31.073	0.014	0.014	0.000	0.000	0.000	0.000
24	A	35	TYR	0	-0.045	-0.056	29.465	0.016	0.016	0.000	0.000	0.000	0.000
25	A	36	LEU	0	0.025	0.013	31.593	0.010	0.010	0.000	0.000	0.000	0.000
26	A	37	THR	0	-0.007	0.002	35.034	0.007	0.007	0.000	0.000	0.000	0.000
27	A	38	LEU	0	-0.012	-0.001	36.108	0.007	0.007	0.000	0.000	0.000	0.000
28	A	39	TYR	0	-0.054	-0.031	37.294	0.005	0.005	0.000	0.000	0.000	0.000
29	A	40	ASN	0	-0.060	-0.040	38.327	0.010	0.010	0.000	0.000	0.000	0.000
30	A	41	LYS	1	0.785	0.904	41.254	0.072	0.072	0.000	0.000	0.000	0.000
31	A	42	TRP	0	-0.017	-0.021	41.689	0.005	0.005	0.000	0.000	0.000	0.000
32	A	43	LYS	1	0.838	0.921	42.158	0.075	0.075	0.000	0.000	0.000	0.000
33	A	44	LEU	0	0.006	0.012	40.999	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	45	GLN	0	0.044	0.012	39.131	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	46	ILE	0	0.031	0.027	35.912	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	47	PHE	0	0.031	0.012	35.065	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	48	LYS	1	0.871	0.940	34.040	0.113	0.113	0.000	0.000	0.000	0.000
38	A	49	ASN	0	-0.058	-0.037	33.312	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	50	ILE	0	0.010	0.014	29.406	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	51	ALA	0	0.032	0.015	29.292	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	52	GLU	-1	-0.874	-0.934	28.940	-0.142	-0.142	0.000	0.000	0.000	0.000
42	A	53	SER	0	-0.031	-0.001	26.291	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	54	GLH	0	0.021	-0.027	24.644	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	55	GLN	0	0.009	0.012	24.275	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	56	THR	0	-0.060	-0.054	22.683	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	57	HIS	0	-0.041	-0.019	20.621	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	58	MET	0	0.028	0.028	19.382	-0.036	-0.036	0.000	0.000	0.000	0.000
48	A	59	ASP	-1	-0.844	-0.911	19.168	-0.272	-0.272	0.000	0.000	0.000	0.000
49	A	60	ALA	0	-0.010	0.007	16.571	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	61	VAL	0	0.007	0.003	14.554	-0.091	-0.091	0.000	0.000	0.000	0.000
51	A	62	LYS	1	0.801	0.907	14.289	0.182	0.182	0.000	0.000	0.000	0.000
52	A	63	TYR	0	0.011	0.006	11.944	-0.041	-0.041	0.000	0.000	0.000	0.000
53	A	64	LEU	0	-0.007	-0.003	9.228	-0.044	-0.044	0.000	0.000	0.000	0.000
54	A	65	LEU	0	-0.005	-0.002	9.857	-0.117	-0.117	0.000	0.000	0.000	0.000
55	A	66	GLU	-1	-0.867	-0.931	11.224	-0.207	-0.207	0.000	0.000	0.000	0.000
56	A	67	LYS	1	0.761	0.882	5.465	2.082	2.082	0.000	0.000	0.000	0.000
57	A	68	TYR	0	-0.054	-0.050	3.377	-1.733	-0.934	0.021	-0.268	-0.551	-0.001
58	A	69	ASN	0	-0.082	-0.031	7.609	0.224	0.224	0.000	0.000	0.000	0.000
59	A	70	ILE	0	0.013	0.014	8.034	0.132	0.132	0.000	0.000	0.000	0.000
60	A	71	PRO	0	-0.037	-0.036	11.655	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	72	ASP	-1	-0.711	-0.827	15.537	-0.253	-0.253	0.000	0.000	0.000	0.000
62	A	73	PRO	0	0.012	0.025	16.975	0.050	0.050	0.000	0.000	0.000	0.000
63	A	74	VAL	0	0.020	0.029	19.849	0.027	0.027	0.000	0.000	0.000	0.000
64	A	75	LYS	1	0.820	0.888	19.504	0.096	0.096	0.000	0.000	0.000	0.000
65	A	76	ASN	0	0.003	0.009	24.316	0.009	0.009	0.000	0.000	0.000	0.000
66	A	77	ASP	-1	-0.781	-0.883	25.970	-0.160	-0.160	0.000	0.000	0.000	0.000
67	A	78	SER	0	-0.039	-0.030	27.405	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	79	ILE	0	-0.013	-0.007	30.130	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	80	GLY	0	-0.036	-0.023	30.939	0.008	0.008	0.000	0.000	0.000	0.000
70	A	81	VAL	0	-0.042	-0.005	28.801	0.010	0.010	0.000	0.000	0.000	0.000
71	A	82	PHE	0	-0.012	-0.002	25.200	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	83	SER	0	-0.065	-0.045	22.244	0.022	0.022	0.000	0.000	0.000	0.000
73	A	84	ASN	0	-0.040	-0.021	22.358	0.037	0.037	0.000	0.000	0.000	0.000
74	A	85	PRO	0	0.010	-0.009	24.549	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	86	LYS	1	0.807	0.903	22.448	0.222	0.222	0.000	0.000	0.000	0.000
76	A	87	PHE	0	0.024	0.007	21.873	0.006	0.006	0.000	0.000	0.000	0.000
77	A	88	GLU	-1	-0.803	-0.879	27.512	-0.077	-0.077	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.852	-0.924	30.104	-0.064	-0.064	0.000	0.000	0.000	0.000
79	A	90	LEU	0	-0.043	-0.022	27.933	0.005	0.005	0.000	0.000	0.000	0.000
80	A	91	TYR	0	0.057	0.030	30.970	0.005	0.005	0.000	0.000	0.000	0.000
81	A	92	LYS	1	0.747	0.847	32.557	0.077	0.077	0.000	0.000	0.000	0.000
82	A	93	LYS	1	0.961	0.983	33.765	0.104	0.104	0.000	0.000	0.000	0.000
83	A	94	LEU	0	0.003	-0.002	31.340	0.004	0.004	0.000	0.000	0.000	0.000
84	A	95	VAL	0	0.004	0.000	35.352	0.001	0.001	0.000	0.000	0.000	0.000
85	A	96	GLU	-1	-0.851	-0.896	37.736	-0.062	-0.062	0.000	0.000	0.000	0.000
86	A	97	LYS	1	0.841	0.905	38.626	0.091	0.091	0.000	0.000	0.000	0.000
87	A	98	GLY	0	0.018	-0.005	39.283	0.002	0.002	0.000	0.000	0.000	0.000
88	A	99	ASP	-1	-0.840	-0.917	40.260	-0.066	-0.066	0.000	0.000	0.000	0.000
89	A	100	LYS	1	0.786	0.889	43.092	0.070	0.070	0.000	0.000	0.000	0.000
90	A	101	SER	0	-0.007	-0.046	44.364	0.002	0.002	0.000	0.000	0.000	0.000
91	A	102	GLU	-1	-0.789	-0.873	43.520	-0.078	-0.078	0.000	0.000	0.000	0.000
92	A	103	VAL	0	0.032	0.011	42.222	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	104	ASP	-1	-0.836	-0.875	41.416	-0.082	-0.082	0.000	0.000	0.000	0.000
94	A	105	ALA	0	0.031	0.017	39.111	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	106	LEU	0	0.009	0.005	37.541	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	107	LYS	1	0.815	0.908	36.955	0.084	0.084	0.000	0.000	0.000	0.000
97	A	108	VAL	0	-0.042	0.000	34.542	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	109	GLY	0	0.048	0.016	33.410	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	110	ALA	0	-0.007	-0.009	32.101	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	111	THR	0	-0.060	-0.047	31.736	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	112	ILE	0	0.010	0.011	28.201	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	113	GLU	-1	-0.730	-0.864	27.409	-0.225	-0.225	0.000	0.000	0.000	0.000
103	A	114	ASP	-1	-0.745	-0.839	26.893	-0.172	-0.172	0.000	0.000	0.000	0.000
104	A	115	LEU	0	0.006	-0.002	25.712	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	116	ASP	-1	-0.809	-0.886	22.711	-0.320	-0.320	0.000	0.000	0.000	0.000
106	A	117	ILE	0	-0.011	-0.003	22.114	-0.030	-0.030	0.000	0.000	0.000	0.000
107	A	118	ALA	0	0.024	0.013	21.930	-0.024	-0.024	0.000	0.000	0.000	0.000
108	A	119	ASP	-1	-0.808	-0.889	20.409	-0.304	-0.304	0.000	0.000	0.000	0.000
109	A	120	LEU	0	0.011	0.001	17.322	-0.054	-0.054	0.000	0.000	0.000	0.000
110	A	121	GLU	-1	-0.843	-0.888	16.995	-0.345	-0.345	0.000	0.000	0.000	0.000
111	A	122	LYS	1	0.738	0.872	17.725	0.279	0.279	0.000	0.000	0.000	0.000
112	A	123	TRP	0	-0.023	-0.027	14.009	-0.037	-0.037	0.000	0.000	0.000	0.000
113	A	124	ILE	0	0.016	0.003	12.885	-0.126	-0.126	0.000	0.000	0.000	0.000
114	A	125	ASN	0	-0.093	-0.039	12.541	-0.079	-0.079	0.000	0.000	0.000	0.000
115	A	126	LYS	1	0.809	0.901	12.220	0.512	0.512	0.000	0.000	0.000	0.000
116	A	127	THR	0	-0.064	-0.039	7.042	-0.100	-0.100	0.000	0.000	0.000	0.000
117	A	128	ASP	-1	-0.840	-0.908	6.567	-0.681	-0.681	0.000	0.000	0.000	0.000
118	A	129	ASN	0	-0.065	-0.040	3.133	0.020	1.414	0.084	-0.551	-0.927	-0.002
119	A	130	GLU	-1	-0.852	-0.946	4.601	-0.631	-0.554	-0.001	-0.010	-0.066	0.000
120	A	131	ASP	-1	-0.842	-0.883	5.630	-2.039	-2.039	0.000	0.000	0.000	0.000
121	A	132	ILE	0	0.007	-0.004	7.325	0.340	0.340	0.000	0.000	0.000	0.000
122	A	133	LYS	1	0.849	0.930	9.141	1.283	1.283	0.000	0.000	0.000	0.000
123	A	134	PHE	0	0.033	0.019	11.104	0.206	0.206	0.000	0.000	0.000	0.000
124	A	135	VAL	0	-0.010	-0.003	12.425	0.141	0.141	0.000	0.000	0.000	0.000
125	A	136	TYR	0	0.044	0.005	12.480	0.107	0.107	0.000	0.000	0.000	0.000
126	A	137	GLU	-1	-0.867	-0.935	15.165	-0.390	-0.390	0.000	0.000	0.000	0.000
127	A	138	ASN	0	-0.113	-0.056	16.551	0.131	0.131	0.000	0.000	0.000	0.000
128	A	139	LEU	0	-0.015	0.001	17.109	0.042	0.042	0.000	0.000	0.000	0.000
129	A	140	MET	0	0.043	0.041	18.934	0.054	0.054	0.000	0.000	0.000	0.000
130	A	141	LYS	1	0.909	0.951	21.152	0.380	0.380	0.000	0.000	0.000	0.000
131	A	142	GLY	0	-0.027	-0.003	22.831	0.033	0.033	0.000	0.000	0.000	0.000
132	A	143	SER	0	0.001	-0.041	23.605	0.026	0.026	0.000	0.000	0.000	0.000
133	A	144	ARG	1	0.895	0.936	21.848	0.327	0.327	0.000	0.000	0.000	0.000
134	A	145	ASN	0	-0.039	-0.035	26.933	0.036	0.036	0.000	0.000	0.000	0.000
135	A	146	HIS	1	0.807	0.921	25.970	0.246	0.246	0.000	0.000	0.000	0.000
136	A	147	MET	0	0.037	0.038	29.368	0.017	0.017	0.000	0.000	0.000	0.000
137	A	148	ARG	1	0.803	0.887	28.370	0.207	0.207	0.000	0.000	0.000	0.000
138	A	149	ALA	0	-0.027	-0.006	33.290	0.012	0.012	0.000	0.000	0.000	0.000
139	A	150	PHE	0	-0.019	-0.018	31.550	0.013	0.013	0.000	0.000	0.000	0.000
140	A	151	VAL	0	0.014	0.003	34.768	0.010	0.010	0.000	0.000	0.000	0.000
141	A	152	ARG	1	0.902	0.943	37.283	0.107	0.107	0.000	0.000	0.000	0.000
142	A	153	MET	0	-0.028	-0.003	38.856	0.008	0.008	0.000	0.000	0.000	0.000
143	A	154	LEU	0	-0.005	-0.010	38.468	0.007	0.007	0.000	0.000	0.000	0.000
144	A	155	ASN	0	-0.030	-0.016	41.348	0.003	0.003	0.000	0.000	0.000	0.000
145	A	156	ASN	0	-0.044	-0.013	43.574	0.006	0.006	0.000	0.000	0.000	0.000
146	A	157	TYR	0	-0.094	-0.060	43.849	0.002	0.002	0.000	0.000	0.000	0.000
147	A	158	GLY	0	-0.009	0.006	47.020	0.002	0.002	0.000	0.000	0.000	0.000
148	A	159	SER	0	-0.012	-0.009	43.771	0.001	0.001	0.000	0.000	0.000	0.000
149	A	160	ASN	0	0.036	0.014	41.270	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	161	TYR	0	0.007	-0.008	32.961	0.007	0.007	0.000	0.000	0.000	0.000
151	A	162	THR	0	-0.042	-0.041	37.196	0.005	0.005	0.000	0.000	0.000	0.000
152	A	163	PRO	0	-0.032	0.013	31.832	0.004	0.004	0.000	0.000	0.000	0.000
153	A	164	GLN	0	-0.076	-0.053	32.160	0.012	0.012	0.000	0.000	0.000	0.000
154	A	165	TYR	0	-0.080	-0.047	27.275	0.007	0.007	0.000	0.000	0.000	0.000
155	A	166	ILE	0	0.024	0.032	25.720	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	167	SER	0	-0.013	-0.011	27.812	0.020	0.020	0.000	0.000	0.000	0.000
157	A	168	LYS	1	0.872	0.919	29.775	0.115	0.115	0.000	0.000	0.000	0.000
158	A	169	GLU	-1	-0.881	-0.942	31.052	-0.125	-0.125	0.000	0.000	0.000	0.000
159	A	170	GLH	0	0.012	-0.021	24.216	0.009	0.009	0.000	0.000	0.000	0.000
160	A	171	TYR	0	-0.006	-0.010	29.519	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	172	GLU	-1	-0.878	-0.951	31.850	-0.116	-0.116	0.000	0.000	0.000	0.000
162	A	173	GLU	-1	-0.944	-0.956	27.943	-0.205	-0.205	0.000	0.000	0.000	0.000
163	A	174	ILE	0	0.015	0.025	27.257	0.000	0.000	0.000	0.000	0.000	0.000
164	A	175	ILE	0	-0.090	-0.047	31.150	0.002	0.002	0.000	0.000	0.000	0.000
165	A	176	SER	0	-0.050	-0.024	34.839	0.010	0.010	0.000	0.000	0.000	0.000
166	A	177	SER	0	-0.071	-0.038	31.564	0.000	0.000	0.000	0.000	0.000	0.000
167	A	178	SER	0	-0.027	-0.018	33.833	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	179	THR	0	-0.011	-0.025	31.640	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	180	GLU	-1	-0.798	-0.848	24.986	-0.264	-0.264	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:PRO)