FMO DATABASE

FMODB ID: QYNRY

Calculation Name: 4N0P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N0P

Chain ID: A

ChEMBL ID:

UniProt ID: Q9A495

Base Structure: X-ray

Registration Date: 2023-06-22

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	134
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1156335.914493
FMO2-HF: Nuclear repulsion	1104618.670998
FMO2-HF: Total energy	-51717.243495
FMO2-MP2: Total energy	-51867.497336

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:-7:HIS)

Summations of interaction energy for fragment #1(A:-7:HIS)

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.
-23.919	-17.691	2.944	-2.792	-6.38	0.017

Interaction energy analysis for fragmet #1(A:-7:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : -0.002

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	-5	ASN	0	-0.011	-0.007	3.330	-2.255	-0.048	-0.013	-1.096	-1.099	0.004
4	A	-4	LEU	0	0.029	0.021	5.101	1.071	1.106	-0.001	-0.003	-0.031	0.000
5	A	-3	TYR	0	0.002	0.013	4.013	-0.884	-0.639	0.000	-0.024	-0.221	0.000
6	A	-2	PHE	0	0.032	0.009	9.105	-0.180	-0.180	0.000	0.000	0.000	0.000
7	A	-1	GLN	0	-0.011	-0.004	10.058	-0.080	-0.080	0.000	0.000	0.000	0.000
8	A	0	GLY	0	-0.027	-0.007	12.389	-0.130	-0.130	0.000	0.000	0.000	0.000
9	A	124	ILE	0	0.002	0.003	8.889	0.036	0.036	0.000	0.000	0.000	0.000
10	A	125	PRO	0	-0.029	-0.015	12.632	-0.099	-0.099	0.000	0.000	0.000	0.000
11	A	126	ARG	1	0.923	0.954	15.662	-0.265	-0.265	0.000	0.000	0.000	0.000
12	A	127	ILE	0	-0.008	0.014	14.276	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	128	THR	0	0.019	0.003	18.541	0.007	0.007	0.000	0.000	0.000	0.000
14	A	129	ILE	0	0.009	0.000	14.081	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	130	HIS	0	0.020	0.029	18.144	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	131	ALA	0	0.008	0.006	16.190	-0.047	-0.047	0.000	0.000	0.000	0.000
17	A	132	PHE	0	0.012	0.013	17.919	0.038	0.038	0.000	0.000	0.000	0.000
18	A	133	CYS	0	-0.045	-0.016	17.505	-0.066	-0.066	0.000	0.000	0.000	0.000
19	A	134	ALA	0	0.017	-0.007	19.019	0.038	0.038	0.000	0.000	0.000	0.000
20	A	135	ARG	1	0.895	0.961	17.385	0.604	0.604	0.000	0.000	0.000	0.000
21	A	136	PRO	0	0.036	0.011	18.884	0.008	0.008	0.000	0.000	0.000	0.000
22	A	137	GLU	-1	-0.899	-0.957	16.156	-0.368	-0.368	0.000	0.000	0.000	0.000
23	A	138	THR	0	-0.044	-0.062	13.684	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	139	ALA	0	0.039	0.025	14.982	0.051	0.051	0.000	0.000	0.000	0.000
25	A	140	ALA	0	0.011	0.005	17.215	0.064	0.064	0.000	0.000	0.000	0.000
26	A	141	LEU	0	-0.063	-0.021	9.552	0.113	0.113	0.000	0.000	0.000	0.000
27	A	142	ILE	0	0.017	-0.006	12.503	0.139	0.139	0.000	0.000	0.000	0.000
28	A	143	GLU	-1	-0.876	-0.941	13.915	0.193	0.193	0.000	0.000	0.000	0.000
29	A	144	LYS	1	0.900	0.947	13.839	-0.071	-0.071	0.000	0.000	0.000	0.000
30	A	145	ALA	0	-0.032	-0.023	10.996	0.122	0.122	0.000	0.000	0.000	0.000
31	A	146	ALA	0	0.001	0.001	12.714	0.133	0.133	0.000	0.000	0.000	0.000
32	A	147	ALA	0	0.007	0.014	15.793	0.013	0.013	0.000	0.000	0.000	0.000
33	A	148	ASP	-1	-0.808	-0.882	13.292	1.258	1.258	0.000	0.000	0.000	0.000
34	A	149	ARG	1	0.989	0.973	15.581	-0.585	-0.585	0.000	0.000	0.000	0.000
35	A	150	ARG	1	0.759	0.866	9.905	-1.861	-1.861	0.000	0.000	0.000	0.000
36	A	151	MET	0	-0.008	-0.006	12.545	0.122	0.122	0.000	0.000	0.000	0.000
37	A	152	SER	0	0.001	0.020	15.000	-0.117	-0.117	0.000	0.000	0.000	0.000
38	A	153	ARG	1	0.922	0.956	17.491	-0.588	-0.588	0.000	0.000	0.000	0.000
39	A	154	ALA	0	-0.006	0.006	15.733	-0.046	-0.046	0.000	0.000	0.000	0.000
40	A	155	ALA	0	-0.007	0.006	17.839	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	156	THR	0	-0.003	-0.012	16.061	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	157	ILE	0	-0.039	-0.017	19.050	0.003	0.003	0.000	0.000	0.000	0.000
43	A	158	VAL	0	0.013	0.014	17.914	-0.036	-0.036	0.000	0.000	0.000	0.000
44	A	159	ARG	1	0.910	0.957	20.453	0.083	0.083	0.000	0.000	0.000	0.000
45	A	160	ASP	-1	-0.911	-0.952	21.814	-0.174	-0.174	0.000	0.000	0.000	0.000
46	A	161	GLY	0	0.040	0.002	24.190	0.006	0.006	0.000	0.000	0.000	0.000
47	A	162	GLY	0	-0.015	0.001	21.172	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	163	LEU	0	-0.008	-0.022	20.163	0.021	0.021	0.000	0.000	0.000	0.000
49	A	164	GLU	-1	-0.876	-0.944	22.290	-0.353	-0.353	0.000	0.000	0.000	0.000
50	A	165	ALA	0	0.061	0.041	25.193	0.022	0.022	0.000	0.000	0.000	0.000
51	A	166	ALA	0	-0.049	-0.016	22.379	0.024	0.024	0.000	0.000	0.000	0.000
52	A	167	VAL	0	-0.017	-0.021	24.460	0.019	0.019	0.000	0.000	0.000	0.000
53	A	168	ASP	-1	-0.888	-0.935	26.832	-0.179	-0.179	0.000	0.000	0.000	0.000
54	A	169	TYR	0	-0.079	-0.051	26.431	0.031	0.031	0.000	0.000	0.000	0.000
55	A	170	TYR	0	-0.026	-0.051	22.751	0.009	0.009	0.000	0.000	0.000	0.000
56	A	171	GLN	0	-0.054	-0.007	28.307	0.014	0.014	0.000	0.000	0.000	0.000
57	A	172	ASN	0	-0.060	-0.031	31.751	0.015	0.015	0.000	0.000	0.000	0.000
58	A	173	GLN	0	-0.034	-0.002	28.949	0.016	0.016	0.000	0.000	0.000	0.000
59	A	174	PRO	0	0.047	0.027	27.989	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	175	THR	0	0.015	-0.010	23.023	0.001	0.001	0.000	0.000	0.000	0.000
61	A	176	PRO	0	-0.076	-0.017	20.555	0.025	0.025	0.000	0.000	0.000	0.000
62	A	177	SER	0	-0.005	-0.012	18.053	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	178	LEU	0	-0.039	-0.015	12.673	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	179	VAL	0	0.056	0.039	17.266	0.040	0.040	0.000	0.000	0.000	0.000
65	A	180	MET	0	-0.049	-0.025	11.033	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	181	VAL	0	0.038	0.020	15.559	0.066	0.066	0.000	0.000	0.000	0.000
67	A	182	GLU	-1	-0.730	-0.829	15.851	-0.716	-0.716	0.000	0.000	0.000	0.000
68	A	183	THR	0	0.023	0.008	17.734	0.069	0.069	0.000	0.000	0.000	0.000
69	A	184	LEU	0	-0.043	-0.038	20.041	-0.068	-0.068	0.000	0.000	0.000	0.000
70	A	185	ASP	-1	-0.863	-0.917	22.557	-0.369	-0.369	0.000	0.000	0.000	0.000
71	A	186	GLY	0	-0.039	-0.014	21.664	0.011	0.011	0.000	0.000	0.000	0.000
72	A	187	ALA	0	0.010	-0.010	20.016	0.008	0.008	0.000	0.000	0.000	0.000
73	A	188	GLN	0	-0.010	-0.009	21.110	0.011	0.011	0.000	0.000	0.000	0.000
74	A	189	ARG	1	1.014	1.008	24.521	0.341	0.341	0.000	0.000	0.000	0.000
75	A	190	LEU	0	0.029	0.018	16.944	0.014	0.014	0.000	0.000	0.000	0.000
76	A	191	LEU	0	-0.012	-0.015	19.281	0.009	0.009	0.000	0.000	0.000	0.000
77	A	192	HIS	0	0.021	0.019	22.252	0.013	0.013	0.000	0.000	0.000	0.000
78	A	193	LEU	0	-0.005	-0.010	23.581	0.027	0.027	0.000	0.000	0.000	0.000
79	A	194	LEU	0	-0.005	-0.007	17.982	0.012	0.012	0.000	0.000	0.000	0.000
80	A	195	ASP	-1	-0.892	-0.937	22.284	-0.404	-0.404	0.000	0.000	0.000	0.000
81	A	196	SER	0	-0.031	-0.020	25.294	0.034	0.034	0.000	0.000	0.000	0.000
82	A	197	LEU	0	-0.020	-0.010	20.559	0.020	0.020	0.000	0.000	0.000	0.000
83	A	198	ALA	0	-0.001	-0.004	23.263	0.025	0.025	0.000	0.000	0.000	0.000
84	A	199	GLN	0	-0.071	-0.036	24.479	0.022	0.022	0.000	0.000	0.000	0.000
85	A	200	VAL	0	-0.029	-0.005	26.480	0.020	0.020	0.000	0.000	0.000	0.000
86	A	201	CYS	0	-0.072	-0.022	22.738	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	202	ASP	-1	-0.829	-0.912	24.993	-0.104	-0.104	0.000	0.000	0.000	0.000
88	A	203	PRO	0	-0.008	-0.020	23.341	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	204	GLY	0	-0.045	-0.026	20.368	0.025	0.025	0.000	0.000	0.000	0.000
90	A	205	THR	0	-0.020	0.014	19.185	0.027	0.027	0.000	0.000	0.000	0.000
91	A	206	LYS	1	0.892	0.960	13.134	0.075	0.075	0.000	0.000	0.000	0.000
92	A	207	VAL	0	0.074	0.029	16.076	0.042	0.042	0.000	0.000	0.000	0.000
93	A	208	VAL	0	-0.023	-0.011	10.230	-0.103	-0.103	0.000	0.000	0.000	0.000
94	A	209	VAL	0	0.011	0.012	12.254	0.141	0.141	0.000	0.000	0.000	0.000
95	A	210	VAL	0	-0.013	-0.003	11.006	-0.307	-0.307	0.000	0.000	0.000	0.000
96	A	211	GLY	0	0.049	0.016	12.248	0.194	0.194	0.000	0.000	0.000	0.000
97	A	212	GLN	0	0.002	-0.017	13.078	-0.146	-0.146	0.000	0.000	0.000	0.000
98	A	213	THR	0	-0.001	0.008	15.051	0.049	0.049	0.000	0.000	0.000	0.000
99	A	214	ASN	0	0.023	0.029	11.457	-0.370	-0.370	0.000	0.000	0.000	0.000
100	A	215	ASP	-1	-0.845	-0.931	13.299	-0.841	-0.841	0.000	0.000	0.000	0.000
101	A	216	ILE	0	0.033	0.009	13.317	-0.063	-0.063	0.000	0.000	0.000	0.000
102	A	217	ALA	0	-0.041	-0.017	14.831	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	218	LEU	0	0.026	0.013	15.379	0.045	0.045	0.000	0.000	0.000	0.000
104	A	219	TYR	0	0.030	0.015	8.047	0.193	0.193	0.000	0.000	0.000	0.000
105	A	220	ARG	1	0.955	0.971	13.472	0.941	0.941	0.000	0.000	0.000	0.000
106	A	221	GLU	-1	-0.813	-0.887	15.679	-0.563	-0.563	0.000	0.000	0.000	0.000
107	A	222	LEU	0	0.006	-0.004	13.632	0.076	0.076	0.000	0.000	0.000	0.000
108	A	223	MET	0	-0.001	0.006	11.280	0.019	0.019	0.000	0.000	0.000	0.000
109	A	224	ARG	1	0.812	0.907	14.751	0.683	0.683	0.000	0.000	0.000	0.000
110	A	225	ARG	1	0.792	0.888	18.298	0.624	0.624	0.000	0.000	0.000	0.000
111	A	226	GLY	0	0.009	0.018	17.050	0.075	0.075	0.000	0.000	0.000	0.000
112	A	227	VAL	0	-0.060	-0.020	12.798	0.046	0.046	0.000	0.000	0.000	0.000
113	A	228	SER	0	-0.044	-0.027	11.587	-0.098	-0.098	0.000	0.000	0.000	0.000
114	A	229	GLU	-1	-0.876	-0.950	5.677	-4.814	-4.814	0.000	0.000	0.000	0.000
115	A	230	TYR	0	-0.075	-0.060	8.301	0.572	0.572	0.000	0.000	0.000	0.000
116	A	231	LEU	0	-0.024	-0.013	5.448	-0.822	-0.822	0.000	0.000	0.000	0.000
117	A	232	THR	0	-0.006	-0.007	7.747	0.608	0.608	0.000	0.000	0.000	0.000
118	A	233	GLN	0	-0.002	0.002	9.006	-0.229	-0.229	0.000	0.000	0.000	0.000
119	A	234	PRO	0	-0.045	-0.020	11.309	0.001	0.001	0.000	0.000	0.000	0.000
120	A	235	LEU	0	0.032	0.012	5.588	-0.321	-0.321	0.000	0.000	0.000	0.000
121	A	236	GLY	0	0.044	0.022	6.940	0.285	0.285	0.000	0.000	0.000	0.000
122	A	237	PRO	0	0.032	-0.009	7.318	0.061	0.061	0.000	0.000	0.000	0.000
123	A	238	LEU	0	-0.008	-0.001	5.999	0.084	0.084	0.000	0.000	0.000	0.000
124	A	239	GLN	0	0.007	-0.001	2.776	0.994	1.661	0.112	-0.161	-0.618	0.000
125	A	240	VAL	0	0.063	0.042	4.071	0.199	0.379	-0.001	-0.020	-0.159	0.000
126	A	241	ILE	0	-0.009	-0.002	6.945	0.176	0.176	0.000	0.000	0.000	0.000
127	A	242	ARG	1	0.868	0.916	2.350	-13.468	-11.040	2.848	-1.447	-3.828	0.013
128	A	243	ALA	0	0.008	0.023	4.617	-0.963	-0.639	-0.001	-0.020	-0.303	0.000
129	A	244	VAL	0	0.020	0.004	6.038	-0.518	-0.518	0.000	0.000	0.000	0.000
130	A	245	GLY	0	-0.005	-0.022	7.126	-0.267	-0.267	0.000	0.000	0.000	0.000
131	A	246	ALA	0	-0.021	-0.017	4.009	-0.415	-0.273	0.000	-0.021	-0.121	0.000
132	A	247	LEU	0	-0.028	-0.002	6.099	-0.408	-0.408	0.000	0.000	0.000	0.000
133	A	248	TYR	0	-0.047	-0.034	9.484	-0.163	-0.163	0.000	0.000	0.000	0.000
134	A	249	ALA	0	-0.041	0.003	8.068	-0.091	-0.091	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-7:HIS)