FMO DATABASE

FMODB ID: 2N5GR

Calculation Name: 1WU3-I-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WU3

Chain ID: I

ChEMBL ID:

UniProt ID: P01575

Base Structure: X-ray

Registration Date: 2023-09-23

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	161
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1887053.634737
FMO2-HF: Nuclear repulsion	1817608.023965
FMO2-HF: Total energy	-69445.610773
FMO2-MP2: Total energy	-69647.054366

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(I:1:ILE)

Summations of interaction energy for fragment #1(I:1:ILE)

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.
-20.178	-9.703	5.082	-4.741	-10.815	-0.022

Interaction energy analysis for fragmet #1(I:1:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / 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	I	3	TYR	0	0.040	-0.003	2.530	-4.596	-0.333	2.587	-1.906	-4.944	-0.002
4	I	4	LYS	1	0.941	0.969	4.725	-0.655	-0.534	-0.001	-0.008	-0.112	0.000
5	I	5	GLN	0	0.060	0.030	6.470	-0.215	-0.215	0.000	0.000	0.000	0.000
6	I	6	LEU	0	0.068	0.040	2.819	-0.672	-0.194	0.150	-0.100	-0.528	0.000
7	I	7	GLN	0	-0.056	-0.061	6.901	-0.133	-0.133	0.000	0.000	0.000	0.000
8	I	8	LEU	0	-0.007	-0.006	9.519	-0.085	-0.085	0.000	0.000	0.000	0.000
9	I	9	GLN	0	-0.006	0.001	9.510	-0.129	-0.129	0.000	0.000	0.000	0.000
10	I	10	GLU	-1	-0.802	-0.919	8.888	0.187	0.187	0.000	0.000	0.000	0.000
11	I	11	ARG	1	0.798	0.911	11.573	-0.291	-0.291	0.000	0.000	0.000	0.000
12	I	12	THR	0	-0.047	-0.018	14.542	-0.046	-0.046	0.000	0.000	0.000	0.000
13	I	13	ASN	0	0.039	0.006	12.895	-0.027	-0.027	0.000	0.000	0.000	0.000
14	I	14	ILE	0	0.028	0.023	14.944	-0.027	-0.027	0.000	0.000	0.000	0.000
15	I	15	ARG	1	0.936	0.980	16.809	-0.190	-0.190	0.000	0.000	0.000	0.000
16	I	16	LYS	1	0.938	0.967	18.007	-0.201	-0.201	0.000	0.000	0.000	0.000
17	I	17	CYS	0	0.025	0.028	18.078	-0.016	-0.016	0.000	0.000	0.000	0.000
18	I	18	GLN	0	-0.036	-0.021	20.961	-0.004	-0.004	0.000	0.000	0.000	0.000
19	I	19	GLU	-1	-0.885	-0.939	22.985	0.098	0.098	0.000	0.000	0.000	0.000
20	I	20	LEU	0	-0.005	0.000	22.963	-0.007	-0.007	0.000	0.000	0.000	0.000
21	I	21	LEU	0	-0.028	-0.007	24.047	-0.008	-0.008	0.000	0.000	0.000	0.000
22	I	22	GLU	-1	-0.914	-0.986	26.387	0.057	0.057	0.000	0.000	0.000	0.000
23	I	23	GLN	0	-0.072	-0.032	28.291	0.001	0.001	0.000	0.000	0.000	0.000
24	I	24	LEU	0	-0.046	-0.006	28.226	-0.003	-0.003	0.000	0.000	0.000	0.000
25	I	25	ASN	0	0.010	-0.011	31.598	-0.005	-0.005	0.000	0.000	0.000	0.000
26	I	26	GLY	0	0.054	0.043	34.732	-0.002	-0.002	0.000	0.000	0.000	0.000
27	I	27	LYS	1	0.959	0.982	33.660	-0.022	-0.022	0.000	0.000	0.000	0.000
28	I	28	ILE	0	0.052	0.035	28.690	-0.004	-0.004	0.000	0.000	0.000	0.000
29	I	29	ASN	0	-0.065	-0.038	32.088	0.002	0.002	0.000	0.000	0.000	0.000
30	I	30	LEU	0	0.048	0.008	28.463	-0.002	-0.002	0.000	0.000	0.000	0.000
31	I	31	THR	0	-0.028	0.006	32.226	-0.002	-0.002	0.000	0.000	0.000	0.000
32	I	32	TYR	0	0.030	0.006	33.289	0.000	0.000	0.000	0.000	0.000	0.000
33	I	33	ARG	1	0.975	0.965	35.747	0.003	0.003	0.000	0.000	0.000	0.000
34	I	34	ALA	0	-0.028	0.009	33.163	-0.002	-0.002	0.000	0.000	0.000	0.000
35	I	35	ASP	-1	-0.774	-0.890	30.601	-0.015	-0.015	0.000	0.000	0.000	0.000
36	I	36	PHE	0	-0.024	-0.010	27.653	-0.004	-0.004	0.000	0.000	0.000	0.000
37	I	37	LYS	1	0.892	0.951	28.068	0.020	0.020	0.000	0.000	0.000	0.000
38	I	38	ILE	0	-0.012	-0.006	22.138	-0.005	-0.005	0.000	0.000	0.000	0.000
39	I	39	PRO	0	0.013	0.009	20.858	0.001	0.001	0.000	0.000	0.000	0.000
40	I	40	MET	0	0.041	0.032	21.861	0.008	0.008	0.000	0.000	0.000	0.000
41	I	41	GLU	-1	-0.689	-0.843	17.987	-0.084	-0.084	0.000	0.000	0.000	0.000
42	I	42	MET	0	-0.052	-0.011	15.390	0.001	0.001	0.000	0.000	0.000	0.000
43	I	43	THR	0	-0.089	-0.057	17.818	0.022	0.022	0.000	0.000	0.000	0.000
44	I	44	GLU	-1	-0.877	-0.939	18.024	-0.052	-0.052	0.000	0.000	0.000	0.000
45	I	45	LYS	1	0.805	0.906	13.793	0.007	0.007	0.000	0.000	0.000	0.000
46	I	46	MET	0	0.031	0.027	11.733	-0.018	-0.018	0.000	0.000	0.000	0.000
47	I	47	GLN	0	0.071	0.025	9.384	0.073	0.073	0.000	0.000	0.000	0.000
48	I	48	LYS	1	0.889	0.952	6.038	-0.089	-0.089	0.000	0.000	0.000	0.000
49	I	49	SER	0	0.029	0.019	4.603	0.120	0.228	-0.001	-0.020	-0.086	0.000
50	I	50	TYR	0	0.073	0.035	5.497	0.120	0.120	0.000	0.000	0.000	0.000
51	I	51	THR	0	-0.029	-0.005	8.253	0.041	0.041	0.000	0.000	0.000	0.000
52	I	52	ALA	0	-0.019	-0.007	4.730	-0.002	0.051	-0.001	-0.006	-0.046	0.000
53	I	53	PHE	0	0.013	0.012	6.230	-0.004	-0.004	0.000	0.000	0.000	0.000
54	I	54	ALA	0	0.037	0.015	8.993	0.009	0.009	0.000	0.000	0.000	0.000
55	I	55	ILE	0	-0.015	-0.014	8.843	0.009	0.009	0.000	0.000	0.000	0.000
56	I	56	GLN	0	0.034	0.015	9.085	-0.057	-0.057	0.000	0.000	0.000	0.000
57	I	57	GLU	-1	-0.882	-0.947	10.935	-0.143	-0.143	0.000	0.000	0.000	0.000
58	I	58	MET	0	-0.053	-0.024	14.013	0.012	0.012	0.000	0.000	0.000	0.000
59	I	59	LEU	0	0.014	0.001	12.141	-0.001	-0.001	0.000	0.000	0.000	0.000
60	I	60	GLN	0	0.000	0.003	13.908	-0.012	-0.012	0.000	0.000	0.000	0.000
61	I	61	ASN	0	-0.033	-0.028	16.673	0.003	0.003	0.000	0.000	0.000	0.000
62	I	62	VAL	0	-0.016	-0.009	18.707	0.003	0.003	0.000	0.000	0.000	0.000
63	I	63	PHE	0	-0.006	0.002	19.047	0.001	0.001	0.000	0.000	0.000	0.000
64	I	64	LEU	0	-0.029	-0.024	20.846	0.000	0.000	0.000	0.000	0.000	0.000
65	I	65	VAL	0	-0.055	-0.017	23.124	0.000	0.000	0.000	0.000	0.000	0.000
66	I	66	PHE	0	0.002	-0.014	23.612	0.002	0.002	0.000	0.000	0.000	0.000
67	I	67	ARG	1	0.966	1.009	23.421	0.031	0.031	0.000	0.000	0.000	0.000
68	I	68	ASN	0	-0.107	-0.052	26.987	-0.004	-0.004	0.000	0.000	0.000	0.000
69	I	69	ASN	0	0.075	0.036	30.128	0.005	0.005	0.000	0.000	0.000	0.000
70	I	70	PHE	0	0.073	0.025	30.262	-0.001	-0.001	0.000	0.000	0.000	0.000
71	I	71	SER	0	0.041	0.024	33.923	0.002	0.002	0.000	0.000	0.000	0.000
72	I	72	SER	0	-0.078	-0.055	37.222	0.002	0.002	0.000	0.000	0.000	0.000
73	I	73	THR	0	-0.048	-0.045	34.161	0.001	0.001	0.000	0.000	0.000	0.000
74	I	74	GLY	0	0.005	0.013	37.265	0.002	0.002	0.000	0.000	0.000	0.000
75	I	75	TRP	0	-0.026	-0.012	30.356	0.002	0.002	0.000	0.000	0.000	0.000
76	I	76	ASN	0	0.077	0.024	33.412	-0.003	-0.003	0.000	0.000	0.000	0.000
77	I	77	GLU	-1	-0.869	-0.947	31.973	0.021	0.021	0.000	0.000	0.000	0.000
78	I	78	THR	0	0.022	0.010	30.534	0.002	0.002	0.000	0.000	0.000	0.000
79	I	79	ILE	0	-0.057	-0.032	28.359	0.005	0.005	0.000	0.000	0.000	0.000
80	I	80	VAL	0	0.026	0.023	26.930	0.004	0.004	0.000	0.000	0.000	0.000
81	I	81	VAL	0	0.021	0.027	25.699	0.001	0.001	0.000	0.000	0.000	0.000
82	I	82	ARG	1	0.974	0.985	24.700	-0.067	-0.067	0.000	0.000	0.000	0.000
83	I	83	LEU	0	-0.005	0.011	21.558	0.009	0.009	0.000	0.000	0.000	0.000
84	I	84	LEU	0	-0.029	-0.034	21.100	0.003	0.003	0.000	0.000	0.000	0.000
85	I	85	ASP	-1	-0.917	-0.958	20.547	0.077	0.077	0.000	0.000	0.000	0.000
86	I	86	GLU	-1	-0.888	-0.959	17.446	0.153	0.153	0.000	0.000	0.000	0.000
87	I	87	LEU	0	-0.011	-0.009	16.602	0.010	0.010	0.000	0.000	0.000	0.000
88	I	88	HIS	0	-0.023	-0.007	15.637	-0.011	-0.011	0.000	0.000	0.000	0.000
89	I	89	GLN	0	-0.002	-0.015	15.290	0.009	0.009	0.000	0.000	0.000	0.000
90	I	90	GLN	0	-0.027	-0.018	12.043	0.002	0.002	0.000	0.000	0.000	0.000
91	I	91	THR	0	-0.016	0.002	10.645	0.000	0.000	0.000	0.000	0.000	0.000
92	I	92	VAL	0	-0.023	-0.012	10.974	-0.043	-0.043	0.000	0.000	0.000	0.000
93	I	93	PHE	0	0.026	0.014	7.215	-0.009	-0.009	0.000	0.000	0.000	0.000
94	I	94	LEU	0	-0.011	-0.016	6.059	-0.010	-0.010	0.000	0.000	0.000	0.000
95	I	95	LYS	1	0.925	0.963	6.474	0.030	0.030	0.000	0.000	0.000	0.000
96	I	96	THR	0	-0.036	0.000	8.156	-0.106	-0.106	0.000	0.000	0.000	0.000
97	I	97	VAL	0	0.029	0.015	2.713	-0.943	-0.305	0.407	-0.153	-0.892	-0.001
98	I	98	LEU	0	-0.072	-0.056	2.424	-3.005	-1.609	1.698	-0.991	-2.104	-0.006
99	I	99	GLU	-1	-0.952	-0.964	3.686	-0.886	-0.862	0.001	0.066	-0.091	0.000
100	I	100	GLU	-1	-0.913	-0.956	3.050	-10.516	-7.682	0.226	-1.540	-1.519	-0.013
101	I	101	LYS	1	0.847	0.920	3.499	1.958	2.518	0.016	-0.083	-0.493	0.000
102	I	102	GLN	0	-0.009	-0.002	6.773	0.394	0.394	0.000	0.000	0.000	0.000
103	I	103	GLU	-1	-0.874	-0.953	9.556	-0.480	-0.480	0.000	0.000	0.000	0.000
104	I	104	GLU	-1	-0.847	-0.927	7.559	-1.083	-1.083	0.000	0.000	0.000	0.000
105	I	105	ARG	1	0.893	0.952	6.985	0.742	0.742	0.000	0.000	0.000	0.000
106	I	106	LEU	0	0.009	-0.003	10.674	0.104	0.104	0.000	0.000	0.000	0.000
107	I	107	THR	0	0.035	0.027	13.886	0.074	0.074	0.000	0.000	0.000	0.000
108	I	108	TRP	0	0.012	0.000	11.991	0.057	0.057	0.000	0.000	0.000	0.000
109	I	109	GLU	-1	-0.889	-0.942	13.815	-0.186	-0.186	0.000	0.000	0.000	0.000
110	I	110	MET	0	-0.063	-0.026	15.950	0.041	0.041	0.000	0.000	0.000	0.000
111	I	111	SER	0	-0.039	-0.017	15.831	0.020	0.020	0.000	0.000	0.000	0.000
112	I	112	SER	0	0.055	0.005	18.252	0.011	0.011	0.000	0.000	0.000	0.000
113	I	113	THR	0	0.029	0.009	15.597	0.010	0.010	0.000	0.000	0.000	0.000
114	I	114	ALA	0	0.008	0.023	15.971	0.022	0.022	0.000	0.000	0.000	0.000
115	I	115	LEU	0	0.009	-0.004	17.584	0.020	0.020	0.000	0.000	0.000	0.000
116	I	116	HIS	0	-0.083	-0.064	21.083	0.015	0.015	0.000	0.000	0.000	0.000
117	I	117	LEU	0	0.016	0.002	15.573	0.015	0.015	0.000	0.000	0.000	0.000
118	I	118	LYS	1	0.868	0.950	17.849	0.187	0.187	0.000	0.000	0.000	0.000
119	I	119	SER	0	-0.021	-0.002	21.511	0.013	0.013	0.000	0.000	0.000	0.000
120	I	120	TYR	0	-0.073	-0.057	21.752	0.009	0.009	0.000	0.000	0.000	0.000
121	I	121	TYR	0	0.055	-0.003	18.786	0.007	0.007	0.000	0.000	0.000	0.000
122	I	122	TRP	0	-0.014	0.002	23.912	0.007	0.007	0.000	0.000	0.000	0.000
123	I	123	ARG	1	0.847	0.910	26.092	0.052	0.052	0.000	0.000	0.000	0.000
124	I	124	VAL	0	0.012	0.023	25.347	0.004	0.004	0.000	0.000	0.000	0.000
125	I	125	GLN	0	0.058	0.028	24.736	0.007	0.007	0.000	0.000	0.000	0.000
126	I	126	ARG	1	0.900	0.961	28.794	0.042	0.042	0.000	0.000	0.000	0.000
127	I	127	TYR	0	0.018	0.013	31.332	0.002	0.002	0.000	0.000	0.000	0.000
128	I	128	LEU	0	0.024	0.007	29.285	0.002	0.002	0.000	0.000	0.000	0.000
129	I	129	LYS	1	0.933	0.980	32.998	0.038	0.038	0.000	0.000	0.000	0.000
130	I	130	LEU	0	-0.046	-0.019	34.807	0.001	0.001	0.000	0.000	0.000	0.000
131	I	131	MET	0	-0.046	-0.022	36.291	0.001	0.001	0.000	0.000	0.000	0.000
132	I	132	LYS	1	0.928	0.958	37.779	0.016	0.016	0.000	0.000	0.000	0.000
133	I	133	TYR	0	0.003	0.010	31.726	0.001	0.001	0.000	0.000	0.000	0.000
134	I	134	ASN	0	0.061	0.062	35.949	0.003	0.003	0.000	0.000	0.000	0.000
135	I	135	SER	0	0.109	0.035	36.510	0.000	0.000	0.000	0.000	0.000	0.000
136	I	136	TYR	0	0.001	0.006	36.615	0.002	0.002	0.000	0.000	0.000	0.000
137	I	137	ALA	0	-0.003	-0.008	34.630	0.001	0.001	0.000	0.000	0.000	0.000
138	I	138	TRP	0	0.007	-0.007	28.370	0.001	0.001	0.000	0.000	0.000	0.000
139	I	139	MET	0	-0.037	0.002	31.640	0.004	0.004	0.000	0.000	0.000	0.000
140	I	140	VAL	0	-0.054	-0.017	31.820	0.002	0.002	0.000	0.000	0.000	0.000
141	I	141	VAL	0	0.021	-0.009	27.375	0.001	0.001	0.000	0.000	0.000	0.000
142	I	142	ARG	1	0.845	0.946	27.465	-0.030	-0.030	0.000	0.000	0.000	0.000
143	I	143	ALA	0	0.017	-0.002	27.137	0.005	0.005	0.000	0.000	0.000	0.000
144	I	144	GLU	-1	-0.841	-0.899	25.400	-0.001	-0.001	0.000	0.000	0.000	0.000
145	I	145	ILE	0	0.018	-0.001	22.151	0.000	0.000	0.000	0.000	0.000	0.000
146	I	146	PHE	0	-0.010	0.000	22.388	0.006	0.006	0.000	0.000	0.000	0.000
147	I	147	ARG	1	0.938	0.964	22.976	0.000	0.000	0.000	0.000	0.000	0.000
148	I	148	ASN	0	-0.013	-0.003	19.399	-0.004	-0.004	0.000	0.000	0.000	0.000
149	I	149	PHE	0	0.077	0.032	18.415	0.008	0.008	0.000	0.000	0.000	0.000
150	I	150	LEU	0	-0.007	-0.002	18.447	0.014	0.014	0.000	0.000	0.000	0.000
151	I	151	ILE	0	-0.062	-0.029	17.158	0.009	0.009	0.000	0.000	0.000	0.000
152	I	152	ILE	0	0.039	0.027	13.133	0.004	0.004	0.000	0.000	0.000	0.000
153	I	153	ARG	1	0.959	0.986	13.981	-0.109	-0.109	0.000	0.000	0.000	0.000
154	I	154	ARG	1	0.938	0.989	15.485	-0.020	-0.020	0.000	0.000	0.000	0.000
155	I	155	LEU	0	0.069	0.031	12.152	0.008	0.008	0.000	0.000	0.000	0.000
156	I	156	THR	0	-0.002	-0.002	10.760	0.016	0.016	0.000	0.000	0.000	0.000
157	I	157	ARG	1	0.900	0.964	11.700	0.017	0.017	0.000	0.000	0.000	0.000
158	I	158	ASN	0	-0.034	-0.022	11.094	0.003	0.003	0.000	0.000	0.000	0.000
159	I	159	PHE	0	0.047	0.026	5.454	-0.023	-0.023	0.000	0.000	0.000	0.000
160	I	160	GLN	0	-0.135	-0.060	8.347	0.072	0.072	0.000	0.000	0.000	0.000
161	I	161	ASN	0	0.107	0.058	9.556	-0.027	-0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(I:1:ILE)