FMO DATABASE

FMODB ID: 1N72Z

Calculation Name: 2NWI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NWI

Chain ID: A

ChEMBL ID:

UniProt ID: O28875

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	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	160
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1686337.559514
FMO2-HF: Nuclear repulsion	1621487.2321
FMO2-HF: Total energy	-64850.327414
FMO2-MP2: Total energy	-65041.428637

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:1:LEU)

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

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.
-12.85	-2.858	10.539	-6.975	-13.556	-0.019

Interaction energy analysis for fragmet #1(A:1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.070 / q_NPA : 0.046

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	3	ALA	0	0.029	-0.005	3.281	-2.099	1.253	0.047	-1.909	-1.491	0.004
4	A	4	ILE	0	0.060	0.036	5.923	0.226	0.226	0.000	0.000	0.000	0.000
5	A	5	HIS	0	0.039	0.018	2.310	-3.508	-1.927	5.078	-2.493	-4.166	-0.021
6	A	6	ARG	1	0.950	0.960	2.225	-2.510	0.215	2.400	-1.410	-3.715	0.005
7	A	7	ILE	0	0.005	0.019	4.519	-0.043	0.084	0.000	-0.026	-0.101	0.000
8	A	8	LEU	0	-0.010	-0.002	6.412	0.054	0.054	0.000	0.000	0.000	0.000
9	A	9	MET	0	-0.005	0.004	3.108	-1.066	-0.461	0.998	-0.350	-1.253	-0.003
10	A	10	THR	0	-0.033	-0.011	6.425	0.076	0.076	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.029	0.005	9.237	0.035	0.035	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.831	-0.918	11.841	-0.074	-0.074	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.042	0.028	14.740	0.013	0.013	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.068	-0.046	16.039	0.013	0.013	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.079	0.029	11.730	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.007	0.008	14.805	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.026	0.012	17.712	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.000	0.012	11.236	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.019	0.011	13.599	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.854	-0.917	15.109	-0.063	-0.063	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.034	-0.018	16.260	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.040	-0.022	11.551	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.025	-0.025	14.729	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.014	0.003	16.946	0.026	0.026	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.811	0.909	20.139	0.088	0.088	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.819	0.902	21.130	0.015	0.015	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.051	-0.028	18.511	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.818	-0.888	21.713	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.060	-0.039	21.950	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.777	-0.849	23.124	0.043	0.043	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.027	-0.044	23.999	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.011	0.017	22.920	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.808	-0.885	26.172	0.059	0.059	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.031	0.012	27.180	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.862	0.928	29.706	-0.048	-0.048	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.014	0.001	31.203	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.005	-0.002	28.626	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.898	0.940	33.109	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.038	-0.021	31.723	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.748	-0.876	29.890	0.047	0.047	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.856	0.927	31.862	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.950	-0.973	25.483	0.067	0.067	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.013	-0.019	26.214	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.025	-0.025	28.157	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.856	-0.931	28.951	0.033	0.033	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.100	-0.028	21.910	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.026	-0.024	25.292	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.866	-0.923	27.661	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.107	-0.037	30.526	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.812	-0.890	33.150	0.018	0.018	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.878	-0.953	34.801	0.035	0.035	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.009	0.001	35.459	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.804	-0.896	34.588	0.017	0.017	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.856	-0.912	34.527	0.026	0.026	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.021	-0.015	28.627	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.048	-0.031	28.425	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.031	-0.030	24.303	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.799	0.877	25.153	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.008	0.024	21.452	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.051	-0.037	20.947	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.013	-0.034	18.987	0.008	0.008	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.036	-0.020	16.070	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.823	0.871	17.663	-0.040	-0.040	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.068	0.035	17.869	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.015	-0.018	18.580	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.041	0.023	21.617	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.847	-0.887	17.083	0.080	0.080	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.012	-0.009	15.941	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.031	-0.035	13.034	0.021	0.021	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.003	-0.014	12.579	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.834	0.912	14.485	-0.125	-0.125	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.019	-0.009	15.444	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.012	0.006	17.792	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.053	-0.023	19.908	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.062	0.029	22.037	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.010	-0.002	25.459	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.045	0.038	28.050	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.008	-0.005	31.315	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.771	0.856	34.307	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.778	0.873	29.642	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.003	0.007	30.400	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.768	-0.853	34.305	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.022	0.007	36.301	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.086	0.040	37.662	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.019	-0.009	27.993	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.867	0.916	33.141	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.829	-0.908	34.557	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.786	-0.861	32.308	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.020	-0.004	27.809	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	MET	0	0.014	0.004	31.210	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.821	0.893	33.846	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.003	0.025	30.297	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.838	-0.910	29.026	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.042	-0.019	28.564	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.011	0.005	23.780	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.112	0.044	23.088	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.017	0.013	23.100	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.932	0.961	23.928	0.013	0.013	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.010	0.019	27.235	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	MET	0	0.024	-0.003	22.306	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.954	0.986	23.866	0.046	0.046	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.851	0.919	28.778	0.008	0.008	0.000	0.000	0.000	0.000
103	A	103	HIS	1	0.784	0.878	31.294	0.009	0.009	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.010	0.004	30.908	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.014	-0.012	27.655	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.901	-0.930	27.538	-0.027	-0.027	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.048	-0.023	24.945	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.856	0.915	22.663	0.008	0.008	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.842	0.922	16.577	0.046	0.046	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.812	-0.881	18.928	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.011	-0.011	12.317	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.909	0.953	15.675	-0.039	-0.039	0.000	0.000	0.000	0.000
113	A	113	TRP	0	-0.018	-0.016	11.308	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.049	-0.048	8.190	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.857	0.921	7.160	-0.215	-0.215	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.004	-0.008	2.590	-0.593	-0.070	0.286	-0.153	-0.655	-0.001
117	A	117	GLU	-1	-0.720	-0.813	6.025	0.232	0.232	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.967	-0.991	8.721	0.605	0.605	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.004	0.002	11.691	-0.094	-0.094	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.751	-0.877	13.603	0.227	0.227	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.042	-0.022	17.370	0.013	0.013	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.017	-0.008	19.964	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.053	0.017	14.613	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.004	0.000	15.976	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.860	0.922	16.956	-0.181	-0.181	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.790	-0.843	19.193	0.114	0.114	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.002	-0.014	13.199	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.004	0.023	16.861	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.063	-0.016	12.120	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.035	-0.022	14.422	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.832	-0.898	8.067	1.642	1.642	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.942	0.957	11.297	-0.356	-0.356	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.840	0.902	4.125	-3.792	-3.602	0.000	-0.048	-0.141	0.000
134	A	134	VAL	0	-0.009	-0.014	8.065	-0.056	-0.056	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.001	0.006	4.150	-0.175	0.020	0.000	-0.025	-0.170	0.000
136	A	136	SER	0	-0.041	-0.025	6.869	-0.035	-0.035	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.808	0.871	9.598	0.023	0.023	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.005	0.005	11.616	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.044	-0.050	14.526	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	140	ASN	0	0.067	0.052	17.279	0.009	0.009	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.017	-0.009	20.283	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.010	0.000	22.511	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	HIS	0	0.025	-0.004	25.465	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.792	0.836	28.693	0.009	0.009	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.004	0.004	30.210	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.977	1.003	29.494	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.012	0.005	24.568	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.055	-0.008	26.172	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.022	-0.028	23.028	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	ASN	0	0.028	0.025	19.892	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.006	-0.015	17.315	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.028	0.021	15.314	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.825	-0.889	12.549	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.019	0.010	11.374	0.007	0.007	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.008	-0.013	7.963	-0.039	-0.039	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.031	0.036	8.301	0.110	0.110	0.000	0.000	0.000	0.000
157	A	157	MET	0	-0.035	-0.031	2.268	-1.214	-0.520	1.730	-0.561	-1.864	-0.003
158	A	158	GLU	-1	-0.790	-0.890	6.578	0.194	0.194	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.784	0.884	9.281	-0.279	-0.279	0.000	0.000	0.000	0.000
160	A	160	PHE	0	-0.013	0.002	6.811	-0.141	-0.141	0.000	0.000	0.000	0.000

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