FMO DATABASE

FMODB ID: ZVG9N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1896459.863699
FMO2-HF: Nuclear repulsion	1827012.508642
FMO2-HF: Total energy	-69447.355056
FMO2-MP2: Total energy	-69648.732185

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.
-37.211	-23.839	13.338	-9.155	-17.555	-0.071

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 : 0.034 / q_NPA : 0.024

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	0.067	0.003	2.330	-5.854	-1.388	4.506	-2.457	-6.515	0.004
4	I	4	LYS	1	0.904	0.951	4.238	-0.949	-0.770	0.001	-0.021	-0.159	0.000
5	I	5	GLN	0	0.046	0.033	6.314	-0.289	-0.289	0.000	0.000	0.000	0.000
6	I	6	LEU	0	0.043	0.025	2.963	-0.675	-0.199	0.095	-0.093	-0.479	0.000
7	I	7	GLN	0	0.013	-0.018	6.792	-0.183	-0.183	0.000	0.000	0.000	0.000
8	I	8	LEU	0	0.001	0.001	9.451	-0.102	-0.102	0.000	0.000	0.000	0.000
9	I	9	GLN	0	0.018	0.028	9.504	-0.154	-0.154	0.000	0.000	0.000	0.000
10	I	10	GLU	-1	-0.768	-0.889	8.821	0.188	0.188	0.000	0.000	0.000	0.000
11	I	11	ARG	1	0.773	0.874	11.541	-0.389	-0.389	0.000	0.000	0.000	0.000
12	I	12	THR	0	-0.039	-0.016	14.315	-0.048	-0.048	0.000	0.000	0.000	0.000
13	I	13	ASN	0	0.005	-0.020	12.815	-0.044	-0.044	0.000	0.000	0.000	0.000
14	I	14	ILE	0	0.022	0.016	14.776	-0.030	-0.030	0.000	0.000	0.000	0.000
15	I	15	ARG	1	0.793	0.868	16.624	-0.186	-0.186	0.000	0.000	0.000	0.000
16	I	16	LYS	1	0.841	0.928	17.633	-0.190	-0.190	0.000	0.000	0.000	0.000
17	I	17	CYS	0	-0.020	0.002	17.562	-0.020	-0.020	0.000	0.000	0.000	0.000
18	I	18	GLN	0	-0.083	-0.063	20.540	-0.006	-0.006	0.000	0.000	0.000	0.000
19	I	19	GLU	-1	-0.745	-0.835	22.601	0.120	0.120	0.000	0.000	0.000	0.000
20	I	20	LEU	0	-0.018	-0.011	22.686	-0.009	-0.009	0.000	0.000	0.000	0.000
21	I	21	LEU	0	-0.003	0.009	23.752	-0.009	-0.009	0.000	0.000	0.000	0.000
22	I	22	GLU	-1	-0.865	-0.946	25.838	0.076	0.076	0.000	0.000	0.000	0.000
23	I	23	GLN	0	-0.012	-0.010	28.435	-0.004	-0.004	0.000	0.000	0.000	0.000
24	I	24	LEU	0	-0.070	-0.007	27.667	-0.004	-0.004	0.000	0.000	0.000	0.000
25	I	25	ASN	0	0.023	-0.007	31.363	-0.005	-0.005	0.000	0.000	0.000	0.000
26	I	26	GLY	0	0.055	0.044	34.309	-0.002	-0.002	0.000	0.000	0.000	0.000
27	I	27	LYS	1	0.913	0.955	33.135	-0.031	-0.031	0.000	0.000	0.000	0.000
28	I	28	ILE	0	0.057	0.034	28.233	-0.005	-0.005	0.000	0.000	0.000	0.000
29	I	29	ASN	0	-0.031	-0.013	31.558	0.002	0.002	0.000	0.000	0.000	0.000
30	I	30	LEU	0	0.011	-0.002	27.595	-0.003	-0.003	0.000	0.000	0.000	0.000
31	I	31	THR	0	-0.007	0.008	31.645	-0.001	-0.001	0.000	0.000	0.000	0.000
32	I	32	TYR	0	0.019	0.005	32.672	-0.001	-0.001	0.000	0.000	0.000	0.000
33	I	33	ARG	1	0.958	0.969	35.747	-0.004	-0.004	0.000	0.000	0.000	0.000
34	I	34	ALA	0	-0.004	0.005	33.209	-0.003	-0.003	0.000	0.000	0.000	0.000
35	I	35	ASP	-1	-0.782	-0.878	29.454	0.002	0.002	0.000	0.000	0.000	0.000
36	I	36	PHE	0	-0.018	-0.005	27.262	-0.004	-0.004	0.000	0.000	0.000	0.000
37	I	37	LYS	1	0.855	0.919	27.658	0.003	0.003	0.000	0.000	0.000	0.000
38	I	38	ILE	0	0.021	0.008	21.682	-0.006	-0.006	0.000	0.000	0.000	0.000
39	I	39	PRO	0	0.000	0.007	20.340	0.001	0.001	0.000	0.000	0.000	0.000
40	I	40	MET	0	0.031	0.027	21.516	0.011	0.011	0.000	0.000	0.000	0.000
41	I	41	GLU	-1	-0.688	-0.833	17.405	-0.050	-0.050	0.000	0.000	0.000	0.000
42	I	42	MET	0	-0.071	-0.028	15.627	0.008	0.008	0.000	0.000	0.000	0.000
43	I	43	THR	0	-0.078	-0.044	17.815	0.026	0.026	0.000	0.000	0.000	0.000
44	I	44	GLU	-1	-0.821	-0.905	17.651	0.009	0.009	0.000	0.000	0.000	0.000
45	I	45	LYS	1	0.804	0.911	13.563	-0.125	-0.125	0.000	0.000	0.000	0.000
46	I	46	MET	0	0.011	0.010	11.278	-0.030	-0.030	0.000	0.000	0.000	0.000
47	I	47	GLN	0	0.080	0.033	8.880	0.105	0.105	0.000	0.000	0.000	0.000
48	I	48	LYS	1	0.801	0.902	5.636	-0.383	-0.383	0.000	0.000	0.000	0.000
49	I	49	SER	0	0.020	-0.003	4.256	0.158	0.327	-0.001	-0.031	-0.136	0.000
50	I	50	TYR	0	0.064	0.023	5.120	0.013	0.060	-0.001	0.000	-0.046	0.000
51	I	51	THR	0	-0.025	-0.008	8.114	0.006	0.006	0.000	0.000	0.000	0.000
52	I	52	ALA	0	-0.021	-0.009	4.610	-0.053	0.013	-0.001	-0.008	-0.056	0.000
53	I	53	PHE	0	0.010	0.010	5.697	-0.030	-0.030	0.000	0.000	0.000	0.000
54	I	54	ALA	0	0.020	0.014	8.726	-0.005	-0.005	0.000	0.000	0.000	0.000
55	I	55	ILE	0	-0.009	-0.013	9.267	-0.004	-0.004	0.000	0.000	0.000	0.000
56	I	56	GLN	0	0.040	0.022	8.716	-0.070	-0.070	0.000	0.000	0.000	0.000
57	I	57	GLU	-1	-0.798	-0.901	10.685	-0.140	-0.140	0.000	0.000	0.000	0.000
58	I	58	MET	0	-0.060	-0.021	13.771	0.011	0.011	0.000	0.000	0.000	0.000
59	I	59	LEU	0	-0.022	-0.006	11.580	-0.001	-0.001	0.000	0.000	0.000	0.000
60	I	60	GLN	0	0.016	0.010	13.850	-0.027	-0.027	0.000	0.000	0.000	0.000
61	I	61	ASN	0	-0.058	-0.045	16.442	0.002	0.002	0.000	0.000	0.000	0.000
62	I	62	VAL	0	-0.011	-0.007	18.574	0.003	0.003	0.000	0.000	0.000	0.000
63	I	63	PHE	0	-0.009	0.004	18.740	-0.001	-0.001	0.000	0.000	0.000	0.000
64	I	64	LEU	0	0.001	-0.015	20.555	0.000	0.000	0.000	0.000	0.000	0.000
65	I	65	VAL	0	-0.069	-0.016	22.712	0.000	0.000	0.000	0.000	0.000	0.000
66	I	66	PHE	0	0.021	-0.011	23.685	0.001	0.001	0.000	0.000	0.000	0.000
67	I	67	ARG	1	0.954	1.003	23.241	0.053	0.053	0.000	0.000	0.000	0.000
68	I	68	ASN	0	-0.090	-0.040	26.495	-0.006	-0.006	0.000	0.000	0.000	0.000
69	I	69	ASN	0	0.062	0.046	29.688	0.006	0.006	0.000	0.000	0.000	0.000
70	I	70	PHE	0	0.095	0.039	29.911	0.000	0.000	0.000	0.000	0.000	0.000
71	I	71	SER	0	-0.008	-0.013	33.228	0.003	0.003	0.000	0.000	0.000	0.000
72	I	72	SER	0	-0.048	-0.042	36.560	0.003	0.003	0.000	0.000	0.000	0.000
73	I	73	THR	0	-0.058	-0.057	33.688	0.002	0.002	0.000	0.000	0.000	0.000
74	I	74	GLY	0	0.017	0.024	36.943	0.002	0.002	0.000	0.000	0.000	0.000
75	I	75	TRP	0	-0.047	-0.029	29.774	0.003	0.003	0.000	0.000	0.000	0.000
76	I	76	ASN	0	0.074	0.029	33.317	-0.001	-0.001	0.000	0.000	0.000	0.000
77	I	77	GLU	-1	-0.841	-0.931	31.518	0.020	0.020	0.000	0.000	0.000	0.000
78	I	78	THR	0	0.028	0.016	29.994	0.001	0.001	0.000	0.000	0.000	0.000
79	I	79	ILE	0	-0.075	-0.034	28.010	0.006	0.006	0.000	0.000	0.000	0.000
80	I	80	VAL	0	0.011	0.011	26.723	0.005	0.005	0.000	0.000	0.000	0.000
81	I	81	VAL	0	0.010	0.005	25.434	-0.001	-0.001	0.000	0.000	0.000	0.000
82	I	82	ARG	1	0.925	0.957	24.197	-0.065	-0.065	0.000	0.000	0.000	0.000
83	I	83	LEU	0	-0.029	0.000	21.187	0.008	0.008	0.000	0.000	0.000	0.000
84	I	84	LEU	0	-0.012	-0.021	20.712	0.002	0.002	0.000	0.000	0.000	0.000
85	I	85	ASP	-1	-0.862	-0.922	19.959	0.053	0.053	0.000	0.000	0.000	0.000
86	I	86	GLU	-1	-0.754	-0.872	17.864	0.145	0.145	0.000	0.000	0.000	0.000
87	I	87	LEU	0	-0.003	-0.006	16.135	0.010	0.010	0.000	0.000	0.000	0.000
88	I	88	HIS	0	-0.006	0.017	15.229	-0.021	-0.021	0.000	0.000	0.000	0.000
89	I	89	GLN	0	-0.026	-0.025	14.837	0.003	0.003	0.000	0.000	0.000	0.000
90	I	90	GLN	0	-0.029	-0.042	11.741	-0.009	-0.009	0.000	0.000	0.000	0.000
91	I	91	THR	0	-0.038	-0.032	10.444	-0.011	-0.011	0.000	0.000	0.000	0.000
92	I	92	VAL	0	0.016	-0.001	10.854	-0.069	-0.069	0.000	0.000	0.000	0.000
93	I	93	PHE	0	-0.001	0.007	6.949	-0.038	-0.038	0.000	0.000	0.000	0.000
94	I	94	LEU	0	-0.009	-0.006	5.750	-0.049	-0.049	0.000	0.000	0.000	0.000
95	I	95	LYS	1	0.860	0.926	6.408	0.061	0.061	0.000	0.000	0.000	0.000
96	I	96	THR	0	0.038	0.014	7.651	-0.176	-0.176	0.000	0.000	0.000	0.000
97	I	97	VAL	0	-0.006	-0.002	2.663	-1.035	-0.356	0.499	-0.188	-0.991	-0.001
98	I	98	LEU	0	-0.064	-0.035	2.418	-4.555	-2.533	2.230	-1.354	-2.898	-0.013
99	I	99	GLU	-1	-0.918	-0.943	3.514	-0.703	-0.754	0.008	0.117	-0.075	0.000
100	I	100	GLU	-1	-0.875	-0.956	2.070	-23.893	-19.530	5.697	-4.911	-5.149	-0.061
101	I	101	LYS	1	0.794	0.892	2.575	2.097	3.053	0.305	-0.209	-1.051	0.000
102	I	102	GLN	0	0.057	0.043	6.264	0.459	0.459	0.000	0.000	0.000	0.000
103	I	103	GLU	-1	-0.872	-0.939	9.201	-0.513	-0.513	0.000	0.000	0.000	0.000
104	I	104	GLU	-1	-0.809	-0.879	7.022	-1.131	-1.131	0.000	0.000	0.000	0.000
105	I	105	ARG	1	0.830	0.905	6.930	0.902	0.902	0.000	0.000	0.000	0.000
106	I	106	LEU	0	0.015	-0.011	9.990	0.121	0.121	0.000	0.000	0.000	0.000
107	I	107	THR	0	-0.010	0.005	13.138	0.090	0.090	0.000	0.000	0.000	0.000
108	I	108	TRP	0	0.012	0.000	11.342	0.076	0.076	0.000	0.000	0.000	0.000
109	I	109	GLU	-1	-0.864	-0.917	13.009	-0.216	-0.216	0.000	0.000	0.000	0.000
110	I	110	MET	0	-0.019	-0.003	15.329	0.049	0.049	0.000	0.000	0.000	0.000
111	I	111	SER	0	-0.015	-0.011	15.260	0.026	0.026	0.000	0.000	0.000	0.000
112	I	112	SER	0	0.058	0.015	17.609	0.009	0.009	0.000	0.000	0.000	0.000
113	I	113	THR	0	-0.010	-0.019	15.809	0.009	0.009	0.000	0.000	0.000	0.000
114	I	114	ALA	0	0.002	0.018	15.283	0.022	0.022	0.000	0.000	0.000	0.000
115	I	115	LEU	0	0.021	0.011	17.062	0.015	0.015	0.000	0.000	0.000	0.000
116	I	116	HIS	0	-0.078	-0.052	20.581	0.011	0.011	0.000	0.000	0.000	0.000
117	I	117	LEU	0	0.018	0.000	15.154	0.013	0.013	0.000	0.000	0.000	0.000
118	I	118	LYS	1	0.835	0.917	16.334	0.201	0.201	0.000	0.000	0.000	0.000
119	I	119	SER	0	-0.035	-0.019	21.131	0.011	0.011	0.000	0.000	0.000	0.000
120	I	120	TYR	0	-0.082	-0.060	21.321	0.009	0.009	0.000	0.000	0.000	0.000
121	I	121	TYR	0	0.041	-0.011	18.051	0.007	0.007	0.000	0.000	0.000	0.000
122	I	122	TRP	0	0.052	0.028	23.473	0.008	0.008	0.000	0.000	0.000	0.000
123	I	123	ARG	1	0.825	0.897	25.566	0.043	0.043	0.000	0.000	0.000	0.000
124	I	124	VAL	0	-0.002	0.012	24.973	0.004	0.004	0.000	0.000	0.000	0.000
125	I	125	GLN	0	0.027	0.011	24.241	0.006	0.006	0.000	0.000	0.000	0.000
126	I	126	ARG	1	0.842	0.938	28.358	0.044	0.044	0.000	0.000	0.000	0.000
127	I	127	TYR	0	0.021	0.010	30.994	0.001	0.001	0.000	0.000	0.000	0.000
128	I	128	LEU	0	0.019	0.011	29.001	0.002	0.002	0.000	0.000	0.000	0.000
129	I	129	LYS	1	0.967	0.993	32.093	0.041	0.041	0.000	0.000	0.000	0.000
130	I	130	LEU	0	-0.032	-0.009	34.399	0.001	0.001	0.000	0.000	0.000	0.000
131	I	131	MET	0	-0.062	-0.027	35.739	0.001	0.001	0.000	0.000	0.000	0.000
132	I	132	LYS	1	0.942	0.968	37.521	0.018	0.018	0.000	0.000	0.000	0.000
133	I	133	TYR	0	-0.010	-0.009	31.249	0.000	0.000	0.000	0.000	0.000	0.000
134	I	134	ASN	0	0.031	0.034	35.680	0.005	0.005	0.000	0.000	0.000	0.000
135	I	135	SER	0	0.093	0.038	36.210	0.000	0.000	0.000	0.000	0.000	0.000
136	I	136	TYR	0	0.041	0.019	35.974	0.003	0.003	0.000	0.000	0.000	0.000
137	I	137	ALA	0	-0.010	-0.012	34.349	0.002	0.002	0.000	0.000	0.000	0.000
138	I	138	TRP	0	0.036	0.015	28.039	0.001	0.001	0.000	0.000	0.000	0.000
139	I	139	MET	0	-0.007	0.000	31.284	0.005	0.005	0.000	0.000	0.000	0.000
140	I	140	VAL	0	-0.065	-0.019	31.512	0.003	0.003	0.000	0.000	0.000	0.000
141	I	141	VAL	0	0.022	-0.001	26.933	0.003	0.003	0.000	0.000	0.000	0.000
142	I	142	ARG	1	0.826	0.921	27.156	-0.037	-0.037	0.000	0.000	0.000	0.000
143	I	143	ALA	0	0.002	0.003	27.048	0.007	0.007	0.000	0.000	0.000	0.000
144	I	144	GLU	-1	-0.747	-0.836	24.955	0.016	0.016	0.000	0.000	0.000	0.000
145	I	145	ILE	0	-0.017	-0.005	21.706	0.003	0.003	0.000	0.000	0.000	0.000
146	I	146	PHE	0	0.019	0.017	22.129	0.008	0.008	0.000	0.000	0.000	0.000
147	I	147	ARG	1	0.878	0.918	22.700	-0.013	-0.013	0.000	0.000	0.000	0.000
148	I	148	ASN	0	-0.007	-0.012	19.374	0.000	0.000	0.000	0.000	0.000	0.000
149	I	149	PHE	0	0.077	0.032	18.119	0.011	0.011	0.000	0.000	0.000	0.000
150	I	150	LEU	0	-0.007	0.000	18.114	0.021	0.021	0.000	0.000	0.000	0.000
151	I	151	ILE	0	-0.051	-0.017	16.971	0.014	0.014	0.000	0.000	0.000	0.000
152	I	152	ILE	0	0.054	0.027	12.871	0.014	0.014	0.000	0.000	0.000	0.000
153	I	153	ARG	1	0.971	0.981	13.885	-0.134	-0.134	0.000	0.000	0.000	0.000
154	I	154	ARG	1	0.946	0.998	15.411	-0.046	-0.046	0.000	0.000	0.000	0.000
155	I	155	LEU	0	0.039	0.023	12.087	0.014	0.014	0.000	0.000	0.000	0.000
156	I	156	THR	0	0.041	0.007	10.692	0.036	0.036	0.000	0.000	0.000	0.000
157	I	157	ARG	1	0.799	0.901	11.373	-0.042	-0.042	0.000	0.000	0.000	0.000
158	I	158	ASN	0	0.012	0.001	10.637	-0.013	-0.013	0.000	0.000	0.000	0.000
159	I	159	PHE	0	0.030	0.029	5.970	0.013	0.013	0.000	0.000	0.000	0.000
160	I	160	GLN	0	-0.031	0.011	8.107	0.083	0.083	0.000	0.000	0.000	0.000
161	I	161	ASN	0	0.070	0.042	9.772	0.006	0.006	0.000	0.000	0.000	0.000

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