FMO DATABASE

FMODB ID: V52N1

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:

Apendix: None

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	170
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1810631.60375
FMO2-HF: Nuclear repulsion	1741505.659656
FMO2-HF: Total energy	-69125.944095
FMO2-MP2: Total energy	-69324.526424

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.
-213.307	-196.478	14.068	-12.569	-18.327	-0.08

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 : 0.931 / q_NPA : 0.965

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	-0.037	-0.012	2.546	-1.909	2.386	0.972	-2.398	-2.869	0.018
4	A	2	THR	0	-0.027	-0.019	2.286	-0.140	1.066	0.380	-0.572	-1.014	0.000
5	A	3	THR	0	0.044	0.030	2.477	-8.896	-7.174	1.941	-1.830	-1.832	-0.017
6	A	4	ALA	0	0.008	0.016	4.253	4.448	4.540	-0.001	-0.014	-0.077	0.000
7	A	5	GLN	0	0.006	-0.026	6.081	0.637	0.637	0.000	0.000	0.000	0.000
8	A	6	HIS	0	-0.032	-0.005	9.439	2.742	2.742	0.000	0.000	0.000	0.000
9	A	7	PRO	0	0.029	0.010	12.905	0.147	0.147	0.000	0.000	0.000	0.000
10	A	8	THR	0	0.046	0.015	16.495	-0.651	-0.651	0.000	0.000	0.000	0.000
11	A	9	ASP	-1	-0.814	-0.886	17.986	-15.412	-15.412	0.000	0.000	0.000	0.000
12	A	10	GLU	-1	-0.846	-0.942	19.963	-12.317	-12.317	0.000	0.000	0.000	0.000
13	A	11	ASP	-1	-0.897	-0.938	23.471	-11.418	-11.418	0.000	0.000	0.000	0.000
14	A	12	LEU	0	-0.088	-0.029	17.791	0.210	0.210	0.000	0.000	0.000	0.000
15	A	13	LEU	0	-0.009	-0.020	22.044	0.000	0.000	0.000	0.000	0.000	0.000
16	A	14	ALA	0	0.030	0.016	23.126	0.316	0.316	0.000	0.000	0.000	0.000
17	A	15	ARG	1	0.922	0.962	22.186	13.545	13.545	0.000	0.000	0.000	0.000
18	A	16	VAL	0	-0.010	-0.003	21.064	0.210	0.210	0.000	0.000	0.000	0.000
19	A	17	LEU	0	-0.007	-0.016	24.452	0.374	0.374	0.000	0.000	0.000	0.000
20	A	18	VAL	0	-0.053	-0.011	27.429	0.474	0.474	0.000	0.000	0.000	0.000
21	A	19	PRO	0	-0.023	-0.010	28.366	0.407	0.407	0.000	0.000	0.000	0.000
22	A	20	TYR	0	-0.040	-0.001	25.801	0.310	0.310	0.000	0.000	0.000	0.000
23	A	21	LYS	1	0.969	0.957	31.867	8.668	8.668	0.000	0.000	0.000	0.000
24	A	22	ASP	-1	-0.878	-0.937	33.954	-8.769	-8.769	0.000	0.000	0.000	0.000
25	A	23	HIS	0	0.028	0.008	34.478	-0.201	-0.201	0.000	0.000	0.000	0.000
26	A	24	CYS	0	-0.176	-0.059	32.621	0.155	0.155	0.000	0.000	0.000	0.000
27	A	25	LYS	1	0.887	0.973	29.872	9.461	9.461	0.000	0.000	0.000	0.000
28	A	26	TYR	0	0.015	-0.007	28.007	0.141	0.141	0.000	0.000	0.000	0.000
29	A	27	LEU	0	-0.018	-0.003	21.016	0.003	0.003	0.000	0.000	0.000	0.000
30	A	28	ARG	1	0.863	0.929	25.076	10.636	10.636	0.000	0.000	0.000	0.000
31	A	29	SER	0	0.000	0.000	21.740	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	30	ALA	0	0.026	-0.003	17.756	-0.047	-0.047	0.000	0.000	0.000	0.000
33	A	31	VAL	0	0.010	0.036	13.508	-0.189	-0.189	0.000	0.000	0.000	0.000
34	A	32	VAL	0	-0.020	-0.014	10.454	-0.215	-0.215	0.000	0.000	0.000	0.000
35	A	33	THR	0	-0.040	-0.026	7.679	0.312	0.312	0.000	0.000	0.000	0.000
36	A	34	GLU	-1	-0.845	-0.924	3.032	-78.849	-74.011	0.645	-2.689	-2.793	-0.026
37	A	35	SER	0	-0.022	-0.012	4.949	-1.925	-1.762	-0.001	-0.036	-0.127	0.000
38	A	36	ASP	-1	-0.793	-0.899	2.908	-57.306	-54.880	0.302	-0.974	-1.754	-0.007
39	A	37	THR	0	-0.137	-0.077	1.959	-24.164	-23.060	7.136	-3.959	-4.281	-0.048
40	A	38	GLY	0	-0.021	-0.009	2.247	-4.465	-2.195	2.462	-1.638	-3.094	-0.001
41	A	39	ARG	1	0.782	0.894	2.889	45.221	43.934	0.232	1.541	-0.486	0.001
42	A	40	ALA	0	0.078	0.049	6.169	-1.263	-1.263	0.000	0.000	0.000	0.000
43	A	41	VAL	0	0.012	-0.003	8.311	2.249	2.249	0.000	0.000	0.000	0.000
44	A	42	ALA	0	0.006	0.017	10.969	-0.153	-0.153	0.000	0.000	0.000	0.000
45	A	43	ARG	1	0.863	0.932	14.309	17.713	17.713	0.000	0.000	0.000	0.000
46	A	44	CYS	0	-0.034	-0.025	16.611	0.026	0.026	0.000	0.000	0.000	0.000
47	A	45	GLU	-1	-0.815	-0.848	20.075	-12.794	-12.794	0.000	0.000	0.000	0.000
48	A	46	PHE	0	0.001	-0.010	21.989	-0.163	-0.163	0.000	0.000	0.000	0.000
49	A	47	ALA	0	0.003	-0.006	26.626	0.215	0.215	0.000	0.000	0.000	0.000
50	A	48	ILE	0	-0.005	-0.001	30.345	-0.091	-0.091	0.000	0.000	0.000	0.000
51	A	49	PRO	0	-0.063	-0.017	33.112	0.176	0.176	0.000	0.000	0.000	0.000
52	A	50	GLU	-1	-0.911	-0.956	36.308	-7.364	-7.364	0.000	0.000	0.000	0.000
53	A	51	SER	0	-0.038	-0.025	36.441	-0.208	-0.208	0.000	0.000	0.000	0.000
54	A	53	TYR	0	-0.035	-0.071	35.362	0.136	0.136	0.000	0.000	0.000	0.000
55	A	54	ILE	0	-0.025	-0.011	38.677	0.152	0.152	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.877	-0.952	40.763	-7.307	-7.307	0.000	0.000	0.000	0.000
57	A	56	ASP	-1	-0.798	-0.879	39.205	-8.083	-8.083	0.000	0.000	0.000	0.000
58	A	57	THR	0	-0.072	-0.022	35.837	0.165	0.165	0.000	0.000	0.000	0.000
59	A	58	GLY	0	0.002	0.007	39.228	0.069	0.069	0.000	0.000	0.000	0.000
60	A	59	HIS	0	-0.042	-0.040	35.288	-0.081	-0.081	0.000	0.000	0.000	0.000
61	A	60	LEU	0	0.015	0.033	28.480	0.036	0.036	0.000	0.000	0.000	0.000
62	A	61	ASN	0	0.036	0.051	33.155	-0.253	-0.253	0.000	0.000	0.000	0.000
63	A	62	SER	0	0.029	-0.014	30.957	-0.212	-0.212	0.000	0.000	0.000	0.000
64	A	63	VAL	0	0.012	0.019	30.558	-0.343	-0.343	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.772	-0.908	30.704	-9.531	-9.531	0.000	0.000	0.000	0.000
66	A	65	VAL	0	-0.009	0.008	26.310	-0.386	-0.386	0.000	0.000	0.000	0.000
67	A	66	ASN	0	-0.012	-0.015	26.100	-0.905	-0.905	0.000	0.000	0.000	0.000
68	A	67	ILE	0	-0.015	0.008	26.214	-0.346	-0.346	0.000	0.000	0.000	0.000
69	A	68	CYS	0	-0.021	-0.012	25.012	-0.205	-0.205	0.000	0.000	0.000	0.000
70	A	69	TYR	0	0.037	0.004	18.435	-0.456	-0.456	0.000	0.000	0.000	0.000
71	A	70	ASN	0	0.022	0.009	21.382	-1.044	-1.044	0.000	0.000	0.000	0.000
72	A	71	GLN	0	0.018	0.014	22.133	-0.578	-0.578	0.000	0.000	0.000	0.000
73	A	72	MET	0	-0.010	0.001	18.228	-0.601	-0.601	0.000	0.000	0.000	0.000
74	A	73	MET	0	0.002	0.005	17.603	-1.128	-1.128	0.000	0.000	0.000	0.000
75	A	74	TYR	0	-0.017	-0.027	17.524	-0.786	-0.786	0.000	0.000	0.000	0.000
76	A	75	TYR	0	0.013	0.010	16.586	-0.371	-0.371	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.019	-0.010	11.323	-0.614	-0.614	0.000	0.000	0.000	0.000
78	A	77	VAL	0	0.011	0.014	13.589	-1.665	-1.665	0.000	0.000	0.000	0.000
79	A	78	ALA	0	0.006	0.010	14.310	-0.806	-0.806	0.000	0.000	0.000	0.000
80	A	79	LYS	1	0.813	0.886	13.662	18.466	18.466	0.000	0.000	0.000	0.000
81	A	80	SER	0	0.007	-0.016	9.940	-1.418	-1.418	0.000	0.000	0.000	0.000
82	A	81	VAL	0	-0.028	-0.004	10.592	-1.743	-1.743	0.000	0.000	0.000	0.000
83	A	82	LYS	1	0.796	0.891	12.390	16.343	16.343	0.000	0.000	0.000	0.000
84	A	83	GLU	-1	-0.885	-0.946	10.261	-19.933	-19.933	0.000	0.000	0.000	0.000
85	A	84	GLY	0	-0.030	-0.004	8.672	-2.037	-2.037	0.000	0.000	0.000	0.000
86	A	85	LEU	0	-0.006	-0.008	5.828	-3.582	-3.582	0.000	0.000	0.000	0.000
87	A	86	LEU	0	-0.023	0.000	6.697	-1.461	-1.461	0.000	0.000	0.000	0.000
88	A	87	ALA	0	0.033	0.023	5.763	1.397	1.397	0.000	0.000	0.000	0.000
89	A	88	GLY	0	-0.084	-0.041	6.882	3.938	3.938	0.000	0.000	0.000	0.000
90	A	89	PHE	0	-0.031	-0.043	9.351	2.929	2.929	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.790	-0.895	5.593	-39.376	-39.376	0.000	0.000	0.000	0.000
92	A	91	SER	0	-0.048	-0.024	9.231	0.820	0.820	0.000	0.000	0.000	0.000
93	A	92	TRP	0	-0.068	-0.021	12.555	2.152	2.152	0.000	0.000	0.000	0.000
94	A	93	THR	0	0.060	0.030	13.760	-0.603	-0.603	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.034	-0.003	16.368	0.403	0.403	0.000	0.000	0.000	0.000
96	A	95	ASP	-1	-0.916	-0.955	17.763	-13.196	-13.196	0.000	0.000	0.000	0.000
97	A	96	ASP	-1	-0.925	-0.967	18.703	-14.419	-14.419	0.000	0.000	0.000	0.000
98	A	97	PHE	0	0.003	-0.012	15.435	0.326	0.326	0.000	0.000	0.000	0.000
99	A	98	TRP	0	-0.028	-0.010	18.748	0.247	0.247	0.000	0.000	0.000	0.000
100	A	99	LYS	1	0.931	0.945	21.364	12.885	12.885	0.000	0.000	0.000	0.000
101	A	100	HIS	0	-0.066	-0.030	21.777	0.571	0.571	0.000	0.000	0.000	0.000
102	A	101	GLN	0	0.031	0.013	17.392	0.066	0.066	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.043	-0.002	20.026	0.034	0.034	0.000	0.000	0.000	0.000
104	A	103	PRO	0	-0.019	-0.028	21.404	0.099	0.099	0.000	0.000	0.000	0.000
105	A	104	ASP	-1	-0.907	-0.924	22.741	-12.067	-12.067	0.000	0.000	0.000	0.000
106	A	105	ILE	0	-0.012	-0.002	18.162	-0.601	-0.601	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.032	-0.014	21.723	0.685	0.685	0.000	0.000	0.000	0.000
108	A	107	ILE	0	-0.005	-0.013	22.371	-0.632	-0.632	0.000	0.000	0.000	0.000
109	A	108	ALA	0	-0.037	0.000	22.895	0.555	0.555	0.000	0.000	0.000	0.000
110	A	109	ARG	1	0.959	0.962	23.737	13.000	13.000	0.000	0.000	0.000	0.000
111	A	110	PHE	0	0.036	0.016	23.421	-0.491	-0.491	0.000	0.000	0.000	0.000
112	A	111	ALA	0	-0.013	0.002	24.971	0.596	0.596	0.000	0.000	0.000	0.000
113	A	112	SER	0	0.002	0.025	25.295	-0.297	-0.297	0.000	0.000	0.000	0.000
114	A	113	ASN	0	-0.074	-0.056	26.138	0.703	0.703	0.000	0.000	0.000	0.000
115	A	114	PHE	0	0.025	0.026	28.480	-0.330	-0.330	0.000	0.000	0.000	0.000
116	A	115	ARG	1	0.760	0.849	25.872	11.770	11.770	0.000	0.000	0.000	0.000
117	A	116	ARG	1	0.873	0.924	28.995	10.735	10.735	0.000	0.000	0.000	0.000
118	A	117	PRO	0	0.018	0.024	31.754	-0.275	-0.275	0.000	0.000	0.000	0.000
119	A	118	VAL	0	0.015	0.025	28.555	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	119	ASN	0	0.036	-0.006	31.776	0.276	0.276	0.000	0.000	0.000	0.000
121	A	120	PRO	0	0.036	0.020	31.903	-0.276	-0.276	0.000	0.000	0.000	0.000
122	A	121	ARG	1	0.825	0.878	32.155	8.255	8.255	0.000	0.000	0.000	0.000
123	A	122	ALA	0	-0.008	-0.014	30.164	-0.068	-0.068	0.000	0.000	0.000	0.000
124	A	123	PHE	0	-0.055	-0.027	26.101	0.130	0.130	0.000	0.000	0.000	0.000
125	A	124	SER	0	0.004	-0.028	22.244	-0.103	-0.103	0.000	0.000	0.000	0.000
126	A	125	GLY	0	-0.016	-0.031	21.493	0.384	0.384	0.000	0.000	0.000	0.000
127	A	126	GLU	-1	-0.864	-0.920	15.290	-19.080	-19.080	0.000	0.000	0.000	0.000
128	A	127	MET	0	-0.019	0.010	14.991	1.060	1.060	0.000	0.000	0.000	0.000
129	A	128	GLU	-1	-0.800	-0.880	11.546	-22.138	-22.138	0.000	0.000	0.000	0.000
130	A	129	PHE	0	0.013	-0.007	10.046	1.502	1.502	0.000	0.000	0.000	0.000
131	A	130	GLN	0	0.014	0.004	9.960	-2.433	-2.433	0.000	0.000	0.000	0.000
132	A	131	SER	0	-0.007	0.004	10.255	-2.755	-2.755	0.000	0.000	0.000	0.000
133	A	132	VAL	0	0.058	0.025	9.634	1.542	1.542	0.000	0.000	0.000	0.000
134	A	133	THR	0	-0.044	-0.016	10.755	-0.992	-0.992	0.000	0.000	0.000	0.000
135	A	134	ARG	1	0.987	1.010	13.211	20.453	20.453	0.000	0.000	0.000	0.000
136	A	135	ARG	1	0.904	0.949	15.917	14.305	14.305	0.000	0.000	0.000	0.000
137	A	136	ALA	0	0.058	0.026	19.601	0.182	0.182	0.000	0.000	0.000	0.000
138	A	137	PRO	0	-0.013	-0.017	22.640	0.488	0.488	0.000	0.000	0.000	0.000
139	A	138	ALA	0	0.015	0.013	24.866	0.428	0.428	0.000	0.000	0.000	0.000
140	A	139	GLY	0	0.009	-0.003	24.825	-0.240	-0.240	0.000	0.000	0.000	0.000
141	A	140	GLY	0	-0.017	0.020	25.883	0.140	0.140	0.000	0.000	0.000	0.000
142	A	141	ILE	0	0.041	0.009	23.222	0.060	0.060	0.000	0.000	0.000	0.000
143	A	142	PRO	0	-0.053	-0.026	21.454	-0.407	-0.407	0.000	0.000	0.000	0.000
144	A	143	PHE	0	-0.004	0.008	19.346	-0.433	-0.433	0.000	0.000	0.000	0.000
145	A	144	LEU	0	-0.018	-0.012	12.561	-0.331	-0.331	0.000	0.000	0.000	0.000
146	A	145	HIS	0	-0.002	-0.002	16.124	1.261	1.261	0.000	0.000	0.000	0.000
147	A	146	ALA	0	0.010	-0.005	13.924	-1.294	-1.294	0.000	0.000	0.000	0.000
148	A	147	GLU	-1	-0.916	-0.934	14.589	-17.396	-17.396	0.000	0.000	0.000	0.000
149	A	148	THR	0	-0.030	-0.010	14.500	-1.428	-1.428	0.000	0.000	0.000	0.000
150	A	149	ALA	0	0.060	0.033	15.717	1.167	1.167	0.000	0.000	0.000	0.000
151	A	150	TYR	0	-0.016	-0.041	16.666	-0.622	-0.622	0.000	0.000	0.000	0.000
152	A	151	ARG	1	0.726	0.826	15.920	18.764	18.764	0.000	0.000	0.000	0.000
153	A	152	TYR	0	0.040	0.011	21.361	-0.506	-0.506	0.000	0.000	0.000	0.000
154	A	153	TRP	0	-0.065	-0.043	19.318	0.053	0.053	0.000	0.000	0.000	0.000
155	A	154	ASP	-1	-0.673	-0.835	26.073	-10.152	-10.152	0.000	0.000	0.000	0.000
156	A	155	ALA	0	-0.068	-0.041	28.120	-0.269	-0.269	0.000	0.000	0.000	0.000
157	A	156	ASP	-1	-0.868	-0.914	29.741	-9.003	-9.003	0.000	0.000	0.000	0.000
158	A	157	SER	0	-0.083	-0.055	29.877	0.157	0.157	0.000	0.000	0.000	0.000
159	A	158	GLY	0	0.051	0.051	30.505	-0.077	-0.077	0.000	0.000	0.000	0.000
160	A	159	ARG	1	0.890	0.915	22.557	12.462	12.462	0.000	0.000	0.000	0.000
161	A	160	CYS	0	-0.040	-0.011	26.635	0.322	0.322	0.000	0.000	0.000	0.000
162	A	161	ASP	-1	-0.791	-0.862	22.658	-13.276	-13.276	0.000	0.000	0.000	0.000
163	A	162	GLY	0	0.031	0.024	22.443	0.770	0.770	0.000	0.000	0.000	0.000
164	A	163	GLU	-1	-0.921	-0.947	20.421	-15.300	-15.300	0.000	0.000	0.000	0.000
165	A	164	ALA	0	-0.023	-0.014	19.971	0.860	0.860	0.000	0.000	0.000	0.000
166	A	165	VAL	0	-0.041	0.007	19.235	-0.839	-0.839	0.000	0.000	0.000	0.000
167	A	166	LEU	0	0.023	0.005	16.597	0.856	0.856	0.000	0.000	0.000	0.000
168	A	167	ALA	0	-0.016	-0.010	18.457	-0.649	-0.649	0.000	0.000	0.000	0.000
169	A	168	PHE	0	0.005	-0.001	14.948	0.193	0.193	0.000	0.000	0.000	0.000
170	A	169	VAL	0	-0.011	-0.009	18.792	-0.273	-0.273	0.000	0.000	0.000	0.000

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