FMO DATABASE

FMODB ID: 141NZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1910131.843495
FMO2-HF: Nuclear repulsion	1840444.343054
FMO2-HF: Total energy	-69687.500441
FMO2-MP2: Total energy	-69891.691539

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.
-6.952	-3.335	7.074	-4.136	-6.556	-0.032

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 : -0.027 / q_NPA : -0.037

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	0.038	0.011	3.383	-0.439	2.512	-0.020	-1.472	-1.459	-0.008
4	A	15	GLU	-1	-0.934	-0.992	6.974	0.013	0.013	0.000	0.000	0.000	0.000
5	A	16	GLU	-1	-0.904	-0.954	10.279	-0.480	-0.480	0.000	0.000	0.000	0.000
6	A	17	GLU	-1	-0.750	-0.887	5.400	-3.846	-3.846	0.000	0.000	0.000	0.000
7	A	18	LYS	1	0.879	0.956	7.120	0.232	0.232	0.000	0.000	0.000	0.000
8	A	19	GLU	-1	-0.909	-0.958	10.307	-0.310	-0.310	0.000	0.000	0.000	0.000
9	A	20	GLY	0	0.063	0.034	13.322	0.065	0.065	0.000	0.000	0.000	0.000
10	A	21	LEU	0	0.000	0.012	8.507	0.055	0.055	0.000	0.000	0.000	0.000
11	A	22	ILE	0	-0.045	-0.019	12.999	0.091	0.091	0.000	0.000	0.000	0.000
12	A	23	GLU	-1	-0.795	-0.899	15.919	-0.271	-0.271	0.000	0.000	0.000	0.000
13	A	24	MET	0	0.010	0.008	15.280	0.036	0.036	0.000	0.000	0.000	0.000
14	A	25	ARG	1	0.810	0.930	16.352	0.365	0.365	0.000	0.000	0.000	0.000
15	A	26	GLU	-1	-0.781	-0.911	17.931	-0.185	-0.185	0.000	0.000	0.000	0.000
16	A	27	GLU	-1	-0.873	-0.931	20.461	-0.296	-0.296	0.000	0.000	0.000	0.000
17	A	28	GLU	-1	-0.744	-0.876	19.480	-0.325	-0.325	0.000	0.000	0.000	0.000
18	A	29	LYS	1	0.728	0.842	22.256	0.202	0.202	0.000	0.000	0.000	0.000
19	A	30	LEU	0	-0.025	-0.010	24.159	0.028	0.028	0.000	0.000	0.000	0.000
20	A	31	ALA	0	0.004	0.008	25.487	0.021	0.021	0.000	0.000	0.000	0.000
21	A	32	ARG	1	0.813	0.890	26.097	0.212	0.212	0.000	0.000	0.000	0.000
22	A	33	ASP	-1	-0.748	-0.842	27.911	-0.160	-0.160	0.000	0.000	0.000	0.000
23	A	34	VAL	0	0.029	0.013	30.132	0.017	0.017	0.000	0.000	0.000	0.000
24	A	35	TYR	0	-0.067	-0.100	28.300	0.022	0.022	0.000	0.000	0.000	0.000
25	A	36	LEU	0	0.007	0.003	30.354	0.013	0.013	0.000	0.000	0.000	0.000
26	A	37	THR	0	-0.021	0.011	33.951	0.011	0.011	0.000	0.000	0.000	0.000
27	A	38	LEU	0	0.008	0.006	35.036	0.009	0.009	0.000	0.000	0.000	0.000
28	A	39	TYR	0	-0.041	-0.019	36.513	0.008	0.008	0.000	0.000	0.000	0.000
29	A	40	ASN	0	-0.029	-0.002	38.034	0.006	0.006	0.000	0.000	0.000	0.000
30	A	41	LYS	1	0.884	0.963	40.270	0.086	0.086	0.000	0.000	0.000	0.000
31	A	42	TRP	0	-0.029	-0.024	40.827	0.007	0.007	0.000	0.000	0.000	0.000
32	A	43	LYS	1	0.848	0.929	41.349	0.090	0.090	0.000	0.000	0.000	0.000
33	A	44	LEU	0	0.036	0.029	39.963	0.001	0.001	0.000	0.000	0.000	0.000
34	A	45	GLN	0	-0.002	-0.025	38.520	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	46	ILE	0	0.052	0.026	35.000	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	47	PHE	0	0.036	0.012	34.164	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	48	LYS	1	0.942	0.981	33.111	0.114	0.114	0.000	0.000	0.000	0.000
38	A	49	ASN	0	-0.060	-0.036	32.481	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	50	ILE	0	0.033	0.027	28.586	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	51	ALA	0	0.046	0.027	28.258	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	52	GLU	-1	-0.987	-1.003	27.959	-0.166	-0.166	0.000	0.000	0.000	0.000
42	A	53	SER	0	-0.024	0.008	25.250	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	54	GLH	0	0.001	-0.030	23.393	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	55	GLN	0	-0.015	0.003	23.727	0.003	0.003	0.000	0.000	0.000	0.000
45	A	56	THR	0	0.009	-0.036	21.740	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	57	HIS	0	-0.107	-0.040	19.681	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	58	MET	0	0.006	0.016	18.516	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	59	ASP	-1	-0.887	-0.958	18.081	-0.317	-0.317	0.000	0.000	0.000	0.000
49	A	60	ALA	0	0.005	0.014	15.239	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	61	VAL	0	0.030	0.023	13.362	-0.084	-0.084	0.000	0.000	0.000	0.000
51	A	62	LYS	1	0.927	0.965	13.327	0.201	0.201	0.000	0.000	0.000	0.000
52	A	63	TYR	0	-0.020	-0.007	12.293	-0.043	-0.043	0.000	0.000	0.000	0.000
53	A	64	LEU	0	0.023	-0.008	8.103	-0.040	-0.040	0.000	0.000	0.000	0.000
54	A	65	LEU	0	-0.022	-0.002	9.297	-0.157	-0.157	0.000	0.000	0.000	0.000
55	A	66	GLU	-1	-0.923	-0.971	11.321	-0.274	-0.274	0.000	0.000	0.000	0.000
56	A	67	LYS	1	0.862	0.950	5.285	1.928	1.928	0.000	0.000	0.000	0.000
57	A	68	TYR	0	-0.077	-0.058	2.795	-3.096	-0.886	0.549	-0.984	-1.775	-0.012
58	A	69	ASN	0	-0.093	-0.033	7.732	0.124	0.124	0.000	0.000	0.000	0.000
59	A	70	ILE	0	-0.010	0.006	8.140	0.090	0.090	0.000	0.000	0.000	0.000
60	A	71	PRO	0	-0.041	-0.027	11.788	0.004	0.004	0.000	0.000	0.000	0.000
61	A	72	ASP	-1	-0.755	-0.884	15.580	-0.324	-0.324	0.000	0.000	0.000	0.000
62	A	73	PRO	0	0.010	0.020	17.341	0.047	0.047	0.000	0.000	0.000	0.000
63	A	74	VAL	0	0.033	0.041	20.126	0.025	0.025	0.000	0.000	0.000	0.000
64	A	75	LYS	1	0.814	0.891	19.417	0.164	0.164	0.000	0.000	0.000	0.000
65	A	76	ASN	0	0.002	-0.025	24.459	0.018	0.018	0.000	0.000	0.000	0.000
66	A	77	ASP	-1	-0.876	-0.944	25.544	-0.191	-0.191	0.000	0.000	0.000	0.000
67	A	78	SER	0	-0.011	0.008	27.230	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	79	ILE	0	0.003	-0.002	29.704	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	80	GLY	0	-0.028	-0.021	30.658	0.008	0.008	0.000	0.000	0.000	0.000
70	A	81	VAL	0	-0.071	-0.012	28.662	0.007	0.007	0.000	0.000	0.000	0.000
71	A	82	PHE	0	0.011	-0.001	25.039	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	83	SER	0	-0.076	-0.034	22.488	0.020	0.020	0.000	0.000	0.000	0.000
73	A	84	ASN	0	0.005	-0.010	21.937	0.039	0.039	0.000	0.000	0.000	0.000
74	A	85	PRO	0	0.162	0.067	24.568	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	86	LYS	1	0.728	0.848	22.381	0.263	0.263	0.000	0.000	0.000	0.000
76	A	87	PHE	0	0.009	-0.011	22.100	0.011	0.011	0.000	0.000	0.000	0.000
77	A	88	GLU	-1	-0.881	-0.910	27.461	-0.105	-0.105	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.965	-0.995	30.022	-0.104	-0.104	0.000	0.000	0.000	0.000
79	A	90	LEU	0	-0.039	-0.016	27.510	0.008	0.008	0.000	0.000	0.000	0.000
80	A	91	TYR	0	0.023	-0.011	30.759	0.009	0.009	0.000	0.000	0.000	0.000
81	A	92	LYS	1	0.917	0.959	32.337	0.106	0.106	0.000	0.000	0.000	0.000
82	A	93	LYS	1	1.013	1.014	33.658	0.139	0.139	0.000	0.000	0.000	0.000
83	A	94	LEU	0	-0.019	-0.016	30.772	0.006	0.006	0.000	0.000	0.000	0.000
84	A	95	VAL	0	0.026	0.020	34.665	0.004	0.004	0.000	0.000	0.000	0.000
85	A	96	GLU	-1	-0.924	-0.938	37.064	-0.084	-0.084	0.000	0.000	0.000	0.000
86	A	97	LYS	1	0.911	0.931	37.664	0.122	0.122	0.000	0.000	0.000	0.000
87	A	98	GLY	0	-0.008	-0.017	38.402	0.002	0.002	0.000	0.000	0.000	0.000
88	A	99	ASP	-1	-0.901	-0.967	39.294	-0.085	-0.085	0.000	0.000	0.000	0.000
89	A	100	LYS	1	0.868	0.939	42.081	0.089	0.089	0.000	0.000	0.000	0.000
90	A	101	SER	0	-0.068	-0.075	43.566	0.004	0.004	0.000	0.000	0.000	0.000
91	A	102	GLU	-1	-0.792	-0.907	42.697	-0.092	-0.092	0.000	0.000	0.000	0.000
92	A	103	VAL	0	0.028	0.025	41.458	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	104	ASP	-1	-0.892	-0.904	40.571	-0.101	-0.101	0.000	0.000	0.000	0.000
94	A	105	ALA	0	0.020	0.020	38.318	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	106	LEU	0	0.007	-0.011	36.884	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	107	LYS	1	0.848	0.947	36.546	0.104	0.104	0.000	0.000	0.000	0.000
97	A	108	VAL	0	-0.019	-0.010	33.797	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	109	GLY	0	0.017	-0.002	32.591	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	110	ALA	0	0.012	0.007	31.393	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	111	THR	0	-0.092	-0.066	31.218	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	112	ILE	0	-0.009	0.001	27.285	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	113	GLU	-1	-0.716	-0.813	26.498	-0.254	-0.254	0.000	0.000	0.000	0.000
103	A	114	ASP	-1	-0.763	-0.821	26.487	-0.205	-0.205	0.000	0.000	0.000	0.000
104	A	115	LEU	0	-0.042	-0.036	25.222	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	116	ASP	-1	-0.779	-0.889	22.494	-0.353	-0.353	0.000	0.000	0.000	0.000
106	A	117	ILE	0	-0.012	0.000	21.832	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	118	ALA	0	-0.027	-0.020	21.439	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	119	ASP	-1	-0.828	-0.912	20.862	-0.333	-0.333	0.000	0.000	0.000	0.000
109	A	120	LEU	0	-0.036	-0.018	16.671	-0.060	-0.060	0.000	0.000	0.000	0.000
110	A	121	GLU	-1	-0.860	-0.932	16.602	-0.402	-0.402	0.000	0.000	0.000	0.000
111	A	122	LYS	1	0.781	0.905	17.201	0.331	0.331	0.000	0.000	0.000	0.000
112	A	123	TRP	0	-0.014	-0.026	13.622	-0.049	-0.049	0.000	0.000	0.000	0.000
113	A	124	ILE	0	-0.031	-0.012	12.553	-0.137	-0.137	0.000	0.000	0.000	0.000
114	A	125	ASN	0	-0.006	-0.001	12.332	-0.087	-0.087	0.000	0.000	0.000	0.000
115	A	126	LYS	1	0.837	0.935	12.064	0.473	0.473	0.000	0.000	0.000	0.000
116	A	127	THR	0	-0.065	-0.033	6.394	-0.159	-0.159	0.000	0.000	0.000	0.000
117	A	128	ASP	-1	-0.907	-0.973	6.264	-0.703	-0.703	0.000	0.000	0.000	0.000
118	A	129	ASN	0	-0.080	-0.034	1.772	1.992	0.261	6.546	-1.653	-3.163	-0.012
119	A	130	GLU	-1	-0.823	-0.929	4.205	-0.752	-0.650	0.000	-0.024	-0.078	0.000
120	A	131	ASP	-1	-0.871	-0.922	4.816	-2.438	-2.353	-0.001	-0.003	-0.081	0.000
121	A	132	ILE	0	0.025	0.006	6.092	0.334	0.334	0.000	0.000	0.000	0.000
122	A	133	LYS	1	0.945	1.015	8.647	1.345	1.345	0.000	0.000	0.000	0.000
123	A	134	PHE	0	0.027	0.025	10.572	0.224	0.224	0.000	0.000	0.000	0.000
124	A	135	VAL	0	-0.018	-0.033	11.406	0.137	0.137	0.000	0.000	0.000	0.000
125	A	136	TYR	0	0.008	-0.027	11.769	0.112	0.112	0.000	0.000	0.000	0.000
126	A	137	GLU	-1	-0.911	-0.966	14.397	-0.475	-0.475	0.000	0.000	0.000	0.000
127	A	138	ASN	0	-0.152	-0.063	16.016	0.126	0.126	0.000	0.000	0.000	0.000
128	A	139	LEU	0	0.037	0.026	15.791	0.046	0.046	0.000	0.000	0.000	0.000
129	A	140	MET	0	0.101	0.069	18.868	0.050	0.050	0.000	0.000	0.000	0.000
130	A	141	LYS	1	0.960	0.984	20.589	0.361	0.361	0.000	0.000	0.000	0.000
131	A	142	GLY	0	-0.050	-0.025	21.958	0.036	0.036	0.000	0.000	0.000	0.000
132	A	143	SER	0	0.024	-0.011	23.273	0.030	0.030	0.000	0.000	0.000	0.000
133	A	144	ARG	1	0.889	0.974	21.181	0.351	0.351	0.000	0.000	0.000	0.000
134	A	145	ASN	0	-0.119	-0.079	26.223	0.038	0.038	0.000	0.000	0.000	0.000
135	A	146	HIS	1	0.852	0.934	26.240	0.253	0.253	0.000	0.000	0.000	0.000
136	A	147	MET	0	0.075	0.059	28.652	0.020	0.020	0.000	0.000	0.000	0.000
137	A	148	ARG	1	0.882	0.953	28.204	0.217	0.217	0.000	0.000	0.000	0.000
138	A	149	ALA	0	-0.050	-0.016	32.677	0.013	0.013	0.000	0.000	0.000	0.000
139	A	150	PHE	0	-0.010	0.006	30.737	0.015	0.015	0.000	0.000	0.000	0.000
140	A	151	VAL	0	0.030	0.003	34.449	0.011	0.011	0.000	0.000	0.000	0.000
141	A	152	ARG	1	0.920	0.979	36.850	0.120	0.120	0.000	0.000	0.000	0.000
142	A	153	MET	0	-0.077	-0.063	38.383	0.008	0.008	0.000	0.000	0.000	0.000
143	A	154	LEU	0	0.028	-0.012	37.610	0.008	0.008	0.000	0.000	0.000	0.000
144	A	155	ASN	0	-0.044	-0.024	40.901	0.002	0.002	0.000	0.000	0.000	0.000
145	A	156	ASN	0	-0.040	0.002	42.442	0.008	0.008	0.000	0.000	0.000	0.000
146	A	157	TYR	0	-0.051	-0.016	44.222	0.003	0.003	0.000	0.000	0.000	0.000
147	A	158	GLY	0	-0.023	0.003	46.133	0.003	0.003	0.000	0.000	0.000	0.000
148	A	159	SER	0	-0.043	-0.008	43.357	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	160	ASN	0	0.036	0.008	40.768	0.000	0.000	0.000	0.000	0.000	0.000
150	A	161	TYR	0	-0.077	-0.099	32.155	0.007	0.007	0.000	0.000	0.000	0.000
151	A	162	THR	0	-0.061	-0.032	37.073	0.004	0.004	0.000	0.000	0.000	0.000
152	A	163	PRO	0	-0.015	0.006	31.970	0.002	0.002	0.000	0.000	0.000	0.000
153	A	164	GLN	0	-0.106	-0.073	32.014	0.015	0.015	0.000	0.000	0.000	0.000
154	A	165	TYR	0	-0.054	-0.007	26.906	0.007	0.007	0.000	0.000	0.000	0.000
155	A	166	ILE	0	0.046	0.051	25.520	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	167	SER	0	0.013	0.004	27.709	0.020	0.020	0.000	0.000	0.000	0.000
157	A	168	LYS	1	0.929	0.929	29.758	0.127	0.127	0.000	0.000	0.000	0.000
158	A	169	GLU	-1	-0.898	-0.962	31.075	-0.143	-0.143	0.000	0.000	0.000	0.000
159	A	170	GLH	0	0.000	0.018	23.811	0.010	0.010	0.000	0.000	0.000	0.000
160	A	171	TYR	0	0.017	-0.013	29.206	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	172	GLU	-1	-0.907	-0.969	31.345	-0.127	-0.127	0.000	0.000	0.000	0.000
162	A	173	GLU	-1	-0.949	-0.924	27.467	-0.220	-0.220	0.000	0.000	0.000	0.000
163	A	174	ILE	0	-0.020	-0.012	26.839	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	175	ILE	0	-0.097	-0.048	31.012	0.003	0.003	0.000	0.000	0.000	0.000
165	A	176	SER	0	-0.050	-0.041	34.398	0.010	0.010	0.000	0.000	0.000	0.000
166	A	177	SER	0	-0.046	-0.019	31.285	0.003	0.003	0.000	0.000	0.000	0.000
167	A	178	SER	0	-0.004	-0.004	33.348	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	179	THR	0	0.002	-0.020	31.024	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	180	GLU	-1	-0.853	-0.913	24.848	-0.272	-0.272	0.000	0.000	0.000	0.000

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