FMO DATABASE

FMODB ID: G6QR1

Calculation Name: 5WSX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5WSX

Chain ID: A

ChEMBL ID:

UniProt ID: Q79ZR9

Base Structure: X-ray

Registration Date: 2023-06-21

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	170
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1811418.946879
FMO2-HF: Nuclear repulsion	1742291.51264
FMO2-HF: Total energy	-69127.434239
FMO2-MP2: Total energy	-69325.999355

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:ARG)

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

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.
-225.807	-222.219	35.37	-14.6	-24.357	-0.176

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.866 / q_NPA : 0.935

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	1	MET	0	-0.072	-0.043	3.114	3.136	7.226	0.079	-2.099	-2.070	0.008
4	A	2	THR	0	-0.018	-0.013	3.167	3.845	4.872	0.056	-0.339	-0.743	-0.001
5	A	3	THR	0	0.020	0.020	2.570	-7.577	-5.853	1.095	-1.173	-1.646	-0.011
6	A	4	ALA	0	0.021	0.029	3.677	4.734	4.957	0.000	-0.035	-0.187	0.000
7	A	5	GLN	0	-0.030	-0.034	5.606	0.782	0.782	0.000	0.000	0.000	0.000
8	A	6	HIS	0	0.026	0.023	9.086	2.569	2.569	0.000	0.000	0.000	0.000
9	A	7	PRO	0	0.017	0.008	12.428	0.023	0.023	0.000	0.000	0.000	0.000
10	A	8	THR	0	0.018	0.007	15.943	-0.828	-0.828	0.000	0.000	0.000	0.000
11	A	9	ASP	-1	-0.798	-0.865	17.082	-16.526	-16.526	0.000	0.000	0.000	0.000
12	A	10	GLU	-1	-0.811	-0.934	19.053	-12.953	-12.953	0.000	0.000	0.000	0.000
13	A	11	ASP	-1	-0.905	-0.942	22.813	-12.097	-12.097	0.000	0.000	0.000	0.000
14	A	12	LEU	0	-0.030	-0.018	17.424	0.323	0.323	0.000	0.000	0.000	0.000
15	A	13	LEU	0	0.007	0.002	21.460	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	14	ALA	0	0.011	0.003	22.607	0.398	0.398	0.000	0.000	0.000	0.000
17	A	15	ARG	1	0.752	0.869	22.501	13.983	13.983	0.000	0.000	0.000	0.000
18	A	16	VAL	0	-0.018	-0.005	20.616	0.159	0.159	0.000	0.000	0.000	0.000
19	A	17	LEU	0	0.002	-0.009	24.023	0.405	0.405	0.000	0.000	0.000	0.000
20	A	18	VAL	0	-0.031	-0.007	27.002	0.461	0.461	0.000	0.000	0.000	0.000
21	A	19	PRO	0	-0.013	-0.009	27.838	0.407	0.407	0.000	0.000	0.000	0.000
22	A	20	TYR	0	-0.017	0.007	25.098	0.373	0.373	0.000	0.000	0.000	0.000
23	A	21	LYS	1	0.988	0.986	31.322	8.972	8.972	0.000	0.000	0.000	0.000
24	A	22	ASP	-1	-0.792	-0.893	33.525	-9.234	-9.234	0.000	0.000	0.000	0.000
25	A	23	HIS	0	-0.009	0.004	34.051	-0.226	-0.226	0.000	0.000	0.000	0.000
26	A	24	CYS	0	-0.115	-0.041	32.135	0.199	0.199	0.000	0.000	0.000	0.000
27	A	25	LYS	1	0.776	0.898	29.300	9.401	9.401	0.000	0.000	0.000	0.000
28	A	26	TYR	0	0.000	-0.024	27.831	0.203	0.203	0.000	0.000	0.000	0.000
29	A	27	LEU	0	-0.004	0.001	20.564	0.020	0.020	0.000	0.000	0.000	0.000
30	A	28	ARG	1	0.774	0.885	24.282	10.994	10.994	0.000	0.000	0.000	0.000
31	A	29	SER	0	0.022	0.015	21.324	0.049	0.049	0.000	0.000	0.000	0.000
32	A	30	ALA	0	0.043	-0.012	17.625	-0.036	-0.036	0.000	0.000	0.000	0.000
33	A	31	VAL	0	0.029	0.038	13.031	-0.450	-0.450	0.000	0.000	0.000	0.000
34	A	32	VAL	0	0.009	0.009	9.970	-0.210	-0.210	0.000	0.000	0.000	0.000
35	A	33	THR	0	-0.047	-0.039	7.233	0.825	0.825	0.000	0.000	0.000	0.000
36	A	34	GLU	-1	-0.780	-0.884	1.839	-111.790	-111.239	15.365	-7.916	-8.000	-0.109
37	A	35	SER	0	-0.012	-0.012	4.289	-1.622	-1.252	0.000	-0.098	-0.273	0.000
38	A	36	ASP	-1	-0.832	-0.931	2.252	-60.038	-57.596	2.622	-1.937	-3.128	-0.018
39	A	37	THR	0	-0.082	-0.045	1.863	-22.456	-24.886	10.143	-3.399	-4.314	-0.046
40	A	38	GLY	0	-0.013	0.001	2.269	-1.176	-0.788	5.654	-2.799	-3.242	0.002
41	A	39	ARG	1	0.787	0.899	3.075	48.164	43.367	0.356	5.195	-0.754	-0.001
42	A	40	ALA	0	0.090	0.050	5.957	-0.708	-0.708	0.000	0.000	0.000	0.000
43	A	41	VAL	0	-0.024	-0.022	7.819	2.503	2.503	0.000	0.000	0.000	0.000
44	A	42	ALA	0	0.019	0.012	10.205	-0.161	-0.161	0.000	0.000	0.000	0.000
45	A	43	ARG	1	0.828	0.888	13.522	17.660	17.660	0.000	0.000	0.000	0.000
46	A	44	CYS	0	-0.036	-0.003	16.081	-0.101	-0.101	0.000	0.000	0.000	0.000
47	A	45	GLU	-1	-0.825	-0.874	19.403	-13.289	-13.289	0.000	0.000	0.000	0.000
48	A	46	PHE	0	0.006	-0.012	20.989	-0.093	-0.093	0.000	0.000	0.000	0.000
49	A	47	ALA	0	0.007	0.009	26.051	0.250	0.250	0.000	0.000	0.000	0.000
50	A	48	ILE	0	-0.004	0.008	29.875	-0.039	-0.039	0.000	0.000	0.000	0.000
51	A	49	PRO	0	-0.046	-0.026	32.586	0.195	0.195	0.000	0.000	0.000	0.000
52	A	50	GLU	-1	-0.919	-0.957	35.833	-7.457	-7.457	0.000	0.000	0.000	0.000
53	A	51	SER	0	0.003	-0.015	35.633	-0.221	-0.221	0.000	0.000	0.000	0.000
54	A	53	TYR	0	-0.041	-0.054	35.101	0.140	0.140	0.000	0.000	0.000	0.000
55	A	54	ILE	0	-0.038	-0.014	38.123	0.161	0.161	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.891	-0.944	40.138	-7.312	-7.312	0.000	0.000	0.000	0.000
57	A	56	ASP	-1	-0.794	-0.883	38.572	-8.283	-8.283	0.000	0.000	0.000	0.000
58	A	57	THR	0	-0.015	0.009	35.315	0.191	0.191	0.000	0.000	0.000	0.000
59	A	58	GLY	0	0.002	0.007	38.784	0.057	0.057	0.000	0.000	0.000	0.000
60	A	59	HIS	0	-0.069	-0.047	34.205	0.009	0.009	0.000	0.000	0.000	0.000
61	A	60	LEU	0	0.013	0.034	27.825	0.026	0.026	0.000	0.000	0.000	0.000
62	A	61	ASN	0	-0.013	-0.001	32.574	-0.199	-0.199	0.000	0.000	0.000	0.000
63	A	62	SER	0	0.040	-0.003	30.299	-0.226	-0.226	0.000	0.000	0.000	0.000
64	A	63	VAL	0	0.013	0.019	29.872	-0.393	-0.393	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.716	-0.853	30.143	-9.651	-9.651	0.000	0.000	0.000	0.000
66	A	65	VAL	0	0.004	0.004	25.677	-0.415	-0.415	0.000	0.000	0.000	0.000
67	A	66	ASN	0	-0.033	-0.005	25.422	-0.408	-0.408	0.000	0.000	0.000	0.000
68	A	67	ILE	0	0.004	0.005	25.562	-0.437	-0.437	0.000	0.000	0.000	0.000
69	A	68	CYS	0	-0.043	-0.022	24.377	-0.218	-0.218	0.000	0.000	0.000	0.000
70	A	69	TYR	0	0.023	-0.007	18.182	-0.486	-0.486	0.000	0.000	0.000	0.000
71	A	70	ASN	0	-0.012	-0.021	20.970	-1.065	-1.065	0.000	0.000	0.000	0.000
72	A	71	GLN	0	-0.010	-0.007	21.779	-0.591	-0.591	0.000	0.000	0.000	0.000
73	A	72	MET	0	0.007	0.007	17.379	-0.586	-0.586	0.000	0.000	0.000	0.000
74	A	73	MET	0	-0.003	0.014	17.011	-1.353	-1.353	0.000	0.000	0.000	0.000
75	A	74	TYR	0	0.001	-0.012	16.860	-0.827	-0.827	0.000	0.000	0.000	0.000
76	A	75	TYR	0	0.001	0.003	15.973	-0.405	-0.405	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.011	0.003	10.950	-0.684	-0.684	0.000	0.000	0.000	0.000
78	A	77	VAL	0	-0.008	0.012	12.952	-1.860	-1.860	0.000	0.000	0.000	0.000
79	A	78	ALA	0	0.023	0.017	13.319	-1.027	-1.027	0.000	0.000	0.000	0.000
80	A	79	LYS	1	0.753	0.852	13.102	19.965	19.965	0.000	0.000	0.000	0.000
81	A	80	SER	0	-0.012	-0.034	9.053	-1.660	-1.660	0.000	0.000	0.000	0.000
82	A	81	VAL	0	-0.033	-0.020	9.876	-1.868	-1.868	0.000	0.000	0.000	0.000
83	A	82	LYS	1	0.757	0.869	11.890	17.205	17.205	0.000	0.000	0.000	0.000
84	A	83	GLU	-1	-0.845	-0.907	10.197	-20.716	-20.716	0.000	0.000	0.000	0.000
85	A	84	GLY	0	0.002	0.009	8.402	-2.246	-2.246	0.000	0.000	0.000	0.000
86	A	85	LEU	0	-0.064	-0.022	5.189	-4.215	-4.215	0.000	0.000	0.000	0.000
87	A	86	LEU	0	0.002	-0.011	6.212	-0.967	-0.967	0.000	0.000	0.000	0.000
88	A	87	ALA	0	0.014	0.010	5.165	1.696	1.696	0.000	0.000	0.000	0.000
89	A	88	GLY	0	-0.059	-0.035	6.392	4.089	4.089	0.000	0.000	0.000	0.000
90	A	89	PHE	0	-0.040	-0.035	8.976	3.257	3.257	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.804	-0.903	5.793	-35.511	-35.511	0.000	0.000	0.000	0.000
92	A	91	SER	0	-0.058	-0.024	9.102	0.898	0.898	0.000	0.000	0.000	0.000
93	A	92	TRP	0	-0.049	-0.012	12.486	2.516	2.516	0.000	0.000	0.000	0.000
94	A	93	THR	0	0.030	-0.008	13.925	-0.681	-0.681	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.055	0.017	16.364	0.152	0.152	0.000	0.000	0.000	0.000
96	A	95	ASP	-1	-0.778	-0.894	17.153	-13.760	-13.760	0.000	0.000	0.000	0.000
97	A	96	ASP	-1	-0.885	-0.894	18.621	-14.044	-14.044	0.000	0.000	0.000	0.000
98	A	97	PHE	0	0.067	0.028	15.078	0.524	0.524	0.000	0.000	0.000	0.000
99	A	98	TRP	0	0.015	-0.010	18.360	0.373	0.373	0.000	0.000	0.000	0.000
100	A	99	LYS	1	0.811	0.880	21.000	13.804	13.804	0.000	0.000	0.000	0.000
101	A	100	HIS	0	-0.058	-0.022	21.502	0.607	0.607	0.000	0.000	0.000	0.000
102	A	101	GLN	0	0.007	-0.002	17.346	-0.873	-0.873	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.025	0.000	18.963	-0.085	-0.085	0.000	0.000	0.000	0.000
104	A	103	PRO	0	-0.017	-0.014	20.930	0.132	0.132	0.000	0.000	0.000	0.000
105	A	104	ASP	-1	-0.925	-0.948	22.275	-12.160	-12.160	0.000	0.000	0.000	0.000
106	A	105	ILE	0	-0.035	-0.015	17.769	-0.501	-0.501	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.004	-0.002	21.022	0.591	0.591	0.000	0.000	0.000	0.000
108	A	107	ILE	0	0.016	-0.003	21.855	-0.651	-0.651	0.000	0.000	0.000	0.000
109	A	108	ALA	0	-0.024	0.001	22.535	0.597	0.597	0.000	0.000	0.000	0.000
110	A	109	ARG	1	0.801	0.864	23.337	13.331	13.331	0.000	0.000	0.000	0.000
111	A	110	PHE	0	0.048	0.024	23.292	-0.563	-0.563	0.000	0.000	0.000	0.000
112	A	111	ALA	0	-0.005	0.007	24.769	0.580	0.580	0.000	0.000	0.000	0.000
113	A	112	SER	0	-0.003	0.015	25.131	-0.424	-0.424	0.000	0.000	0.000	0.000
114	A	113	ASN	0	-0.075	-0.042	25.769	0.778	0.778	0.000	0.000	0.000	0.000
115	A	114	PHE	0	0.052	0.024	28.103	-0.281	-0.281	0.000	0.000	0.000	0.000
116	A	115	ARG	1	0.758	0.853	25.569	11.762	11.762	0.000	0.000	0.000	0.000
117	A	116	ARG	1	0.859	0.914	28.953	10.617	10.617	0.000	0.000	0.000	0.000
118	A	117	PRO	0	0.011	0.020	31.342	-0.281	-0.281	0.000	0.000	0.000	0.000
119	A	118	VAL	0	-0.007	0.013	27.949	0.035	0.035	0.000	0.000	0.000	0.000
120	A	119	ASN	0	0.060	0.010	31.098	0.288	0.288	0.000	0.000	0.000	0.000
121	A	120	PRO	0	0.013	0.010	31.175	-0.286	-0.286	0.000	0.000	0.000	0.000
122	A	121	ARG	1	0.792	0.853	31.727	8.298	8.298	0.000	0.000	0.000	0.000
123	A	122	ALA	0	-0.017	-0.016	29.727	-0.044	-0.044	0.000	0.000	0.000	0.000
124	A	123	PHE	0	-0.071	-0.023	25.561	0.091	0.091	0.000	0.000	0.000	0.000
125	A	124	SER	0	0.033	-0.006	21.922	-0.101	-0.101	0.000	0.000	0.000	0.000
126	A	125	GLY	0	-0.021	-0.038	20.906	0.423	0.423	0.000	0.000	0.000	0.000
127	A	126	GLU	-1	-0.830	-0.879	14.951	-18.861	-18.861	0.000	0.000	0.000	0.000
128	A	127	MET	0	0.005	0.008	14.588	1.191	1.191	0.000	0.000	0.000	0.000
129	A	128	GLU	-1	-0.792	-0.855	10.733	-22.339	-22.339	0.000	0.000	0.000	0.000
130	A	129	PHE	0	0.036	0.006	9.715	1.830	1.830	0.000	0.000	0.000	0.000
131	A	130	GLN	0	-0.014	-0.015	10.087	-2.292	-2.292	0.000	0.000	0.000	0.000
132	A	131	SER	0	-0.043	-0.055	10.414	-1.680	-1.680	0.000	0.000	0.000	0.000
133	A	132	VAL	0	0.063	0.033	9.351	0.715	0.715	0.000	0.000	0.000	0.000
134	A	133	THR	0	-0.048	-0.020	10.813	-0.737	-0.737	0.000	0.000	0.000	0.000
135	A	134	ARG	1	0.937	0.990	13.429	19.153	19.153	0.000	0.000	0.000	0.000
136	A	135	ARG	1	0.837	0.919	16.322	14.307	14.307	0.000	0.000	0.000	0.000
137	A	136	ALA	0	0.072	0.031	19.983	0.096	0.096	0.000	0.000	0.000	0.000
138	A	137	PRO	0	-0.010	-0.016	23.023	0.474	0.474	0.000	0.000	0.000	0.000
139	A	138	ALA	0	0.027	0.021	24.957	0.420	0.420	0.000	0.000	0.000	0.000
140	A	139	GLY	0	0.020	0.001	24.989	-0.336	-0.336	0.000	0.000	0.000	0.000
141	A	140	GLY	0	-0.021	0.025	26.042	0.201	0.201	0.000	0.000	0.000	0.000
142	A	141	ILE	0	0.039	0.011	23.019	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	142	PRO	0	-0.017	-0.003	21.032	-0.293	-0.293	0.000	0.000	0.000	0.000
144	A	143	PHE	0	0.009	-0.005	19.191	-0.571	-0.571	0.000	0.000	0.000	0.000
145	A	144	LEU	0	0.000	-0.002	12.809	-0.261	-0.261	0.000	0.000	0.000	0.000
146	A	145	HIS	0	-0.052	-0.045	16.067	1.105	1.105	0.000	0.000	0.000	0.000
147	A	146	ALA	0	0.028	0.010	13.530	-1.465	-1.465	0.000	0.000	0.000	0.000
148	A	147	GLU	-1	-0.833	-0.852	14.710	-17.870	-17.870	0.000	0.000	0.000	0.000
149	A	148	THR	0	-0.038	-0.013	14.258	-1.519	-1.519	0.000	0.000	0.000	0.000
150	A	149	ALA	0	0.035	0.021	15.521	1.392	1.392	0.000	0.000	0.000	0.000
151	A	150	TYR	0	-0.010	-0.035	16.403	-0.645	-0.645	0.000	0.000	0.000	0.000
152	A	151	ARG	1	0.685	0.786	15.198	19.168	19.168	0.000	0.000	0.000	0.000
153	A	152	TYR	0	0.061	0.027	20.823	-0.552	-0.552	0.000	0.000	0.000	0.000
154	A	153	TRP	0	-0.046	-0.034	18.951	0.067	0.067	0.000	0.000	0.000	0.000
155	A	154	ASP	-1	-0.699	-0.844	25.775	-10.342	-10.342	0.000	0.000	0.000	0.000
156	A	155	ALA	0	-0.021	-0.016	27.881	-0.249	-0.249	0.000	0.000	0.000	0.000
157	A	156	ASP	-1	-0.907	-0.942	29.697	-9.122	-9.122	0.000	0.000	0.000	0.000
158	A	157	SER	0	-0.069	-0.033	29.222	0.117	0.117	0.000	0.000	0.000	0.000
159	A	158	GLY	0	0.043	0.034	30.107	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	159	ARG	1	0.860	0.913	22.043	12.624	12.624	0.000	0.000	0.000	0.000
161	A	160	CYS	0	-0.009	0.014	26.310	0.331	0.331	0.000	0.000	0.000	0.000
162	A	161	ASP	-1	-0.794	-0.873	22.419	-13.148	-13.148	0.000	0.000	0.000	0.000
163	A	162	GLY	0	0.016	0.011	22.043	0.756	0.756	0.000	0.000	0.000	0.000
164	A	163	GLU	-1	-0.813	-0.858	20.210	-14.634	-14.634	0.000	0.000	0.000	0.000
165	A	164	ALA	0	0.003	-0.005	19.872	0.917	0.917	0.000	0.000	0.000	0.000
166	A	165	VAL	0	-0.035	0.003	18.758	-0.967	-0.967	0.000	0.000	0.000	0.000
167	A	166	LEU	0	0.017	0.009	15.867	0.832	0.832	0.000	0.000	0.000	0.000
168	A	167	ALA	0	-0.008	-0.021	18.139	-0.572	-0.572	0.000	0.000	0.000	0.000
169	A	168	PHE	0	0.019	0.016	14.519	0.469	0.469	0.000	0.000	0.000	0.000
170	A	169	VAL	0	-0.013	0.000	18.598	-0.074	-0.074	0.000	0.000	0.000	0.000

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