FMO DATABASE

FMODB ID: N298Q

Calculation Name: 4WPX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WPX

Chain ID: A

ChEMBL ID:

UniProt ID: G0SAR7

Base Structure: X-ray

Registration Date: 2023-09-26

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	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1674194.993967
FMO2-HF: Nuclear repulsion	1603716.423659
FMO2-HF: Total energy	-70478.570308
FMO2-MP2: Total energy	-70682.301805

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:6:GLN)

Summations of interaction energy for fragment #1(A:6:GLN)

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.
-2.706	1.54	0.333	-1.671	-2.907	0.005

Interaction energy analysis for fragmet #1(A:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.008

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	8	GLN	0	0.008	0.005	3.158	0.057	2.950	0.095	-1.349	-1.639	0.001
4	A	9	TYR	0	-0.005	0.005	5.542	-0.224	-0.224	0.000	0.000	0.000	0.000
5	A	10	THR	0	-0.009	0.020	7.161	-0.225	-0.225	0.000	0.000	0.000	0.000
6	A	11	ILE	0	0.031	0.020	9.764	0.235	0.235	0.000	0.000	0.000	0.000
7	A	12	PRO	0	-0.011	-0.002	11.778	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	13	PRO	0	0.020	0.003	12.132	-0.072	-0.072	0.000	0.000	0.000	0.000
9	A	14	ARG	1	0.885	0.925	15.374	-0.172	-0.172	0.000	0.000	0.000	0.000
10	A	15	GLU	-1	-0.879	-0.929	17.958	0.113	0.113	0.000	0.000	0.000	0.000
11	A	16	ASP	-1	-0.784	-0.905	19.264	0.157	0.157	0.000	0.000	0.000	0.000
12	A	17	TYR	0	0.038	0.015	20.498	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	18	ASN	0	-0.010	-0.016	22.129	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	19	LYS	1	0.858	0.935	24.581	-0.083	-0.083	0.000	0.000	0.000	0.000
15	A	20	LEU	0	0.005	0.028	23.916	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	21	SER	0	0.025	0.023	27.517	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	22	ASP	-1	-0.876	-0.957	29.917	0.105	0.105	0.000	0.000	0.000	0.000
18	A	23	GLU	-1	-0.896	-0.924	31.685	0.111	0.111	0.000	0.000	0.000	0.000
19	A	24	GLN	0	0.038	0.015	27.287	0.008	0.008	0.000	0.000	0.000	0.000
20	A	25	LYS	1	0.817	0.897	26.580	-0.100	-0.100	0.000	0.000	0.000	0.000
21	A	26	THR	0	0.012	-0.002	27.669	0.011	0.011	0.000	0.000	0.000	0.000
22	A	27	ARG	1	0.818	0.895	27.606	-0.175	-0.175	0.000	0.000	0.000	0.000
23	A	28	ILE	0	-0.046	-0.027	22.760	0.017	0.017	0.000	0.000	0.000	0.000
24	A	29	SER	0	-0.082	-0.045	25.222	0.017	0.017	0.000	0.000	0.000	0.000
25	A	30	GLU	-1	-0.780	-0.873	27.092	0.174	0.174	0.000	0.000	0.000	0.000
26	A	31	ALA	0	0.007	0.001	25.641	0.003	0.003	0.000	0.000	0.000	0.000
27	A	32	PHE	0	-0.029	-0.032	22.156	0.017	0.017	0.000	0.000	0.000	0.000
28	A	33	GLU	-1	-0.888	-0.951	24.960	0.167	0.167	0.000	0.000	0.000	0.000
29	A	34	LEU	0	-0.064	-0.011	28.339	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	35	PHE	0	-0.012	-0.029	24.570	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	36	ASP	-1	-0.807	-0.887	25.378	0.244	0.244	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.023	-0.023	26.487	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	38	ASN	0	-0.103	-0.077	24.136	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	39	LYS	1	0.878	0.948	27.884	-0.165	-0.165	0.000	0.000	0.000	0.000
35	A	40	ASP	-1	-0.884	-0.927	24.251	0.242	0.242	0.000	0.000	0.000	0.000
36	A	41	GLY	0	0.003	0.004	24.695	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	42	LEU	0	-0.100	-0.061	19.589	0.032	0.032	0.000	0.000	0.000	0.000
38	A	43	LEU	0	0.026	0.040	19.417	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	44	SER	0	-0.023	-0.058	18.108	0.079	0.079	0.000	0.000	0.000	0.000
40	A	45	TYR	0	0.012	-0.014	12.305	-0.032	-0.032	0.000	0.000	0.000	0.000
41	A	46	GLU	-1	-0.793	-0.899	15.998	0.562	0.562	0.000	0.000	0.000	0.000
42	A	47	GLU	-1	-0.759	-0.832	18.806	0.329	0.329	0.000	0.000	0.000	0.000
43	A	48	PHE	0	0.017	0.007	13.821	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.819	0.879	15.033	-0.608	-0.608	0.000	0.000	0.000	0.000
45	A	50	PHE	0	-0.050	-0.021	18.428	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	51	VAL	0	0.039	0.035	20.876	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	52	LEU	0	-0.018	-0.011	15.908	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	53	ARG	1	0.835	0.913	20.542	-0.336	-0.336	0.000	0.000	0.000	0.000
49	A	54	ALA	0	-0.013	0.008	22.910	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.035	-0.010	22.563	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	56	GLY	0	-0.018	-0.008	24.591	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	57	PHE	0	-0.021	-0.018	18.877	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	58	ASP	-1	-0.849	-0.918	19.700	0.355	0.355	0.000	0.000	0.000	0.000
54	A	59	LEU	0	-0.011	0.008	14.303	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	60	PRO	0	0.051	0.033	13.157	0.033	0.033	0.000	0.000	0.000	0.000
56	A	61	LYS	1	0.874	0.916	13.153	-0.472	-0.472	0.000	0.000	0.000	0.000
57	A	62	GLN	0	0.051	0.024	7.277	0.252	0.252	0.000	0.000	0.000	0.000
58	A	63	GLN	0	0.062	0.033	8.387	0.314	0.314	0.000	0.000	0.000	0.000
59	A	64	THR	0	0.028	0.006	9.661	0.169	0.169	0.000	0.000	0.000	0.000
60	A	65	TYR	0	-0.005	-0.002	6.602	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	66	ASP	-1	-0.826	-0.888	4.642	3.547	3.710	-0.001	-0.007	-0.155	0.000
62	A	67	MET	0	0.029	0.009	6.002	0.830	0.830	0.000	0.000	0.000	0.000
63	A	68	LEU	0	-0.006	0.014	8.774	-0.100	-0.100	0.000	0.000	0.000	0.000
64	A	69	VAL	0	-0.043	-0.024	2.911	-1.622	-0.755	0.240	-0.301	-0.805	0.004
65	A	70	ARG	1	0.816	0.878	4.566	-3.448	-3.125	-0.001	-0.014	-0.308	0.000
66	A	71	HIS	0	-0.056	-0.053	6.194	-0.708	-0.708	0.000	0.000	0.000	0.000
67	A	72	GLY	0	0.024	0.044	9.734	-0.272	-0.272	0.000	0.000	0.000	0.000
68	A	73	GLN	0	0.019	0.007	10.994	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	74	ARG	1	0.883	0.936	13.644	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	75	PRO	0	0.028	0.024	14.972	-0.041	-0.041	0.000	0.000	0.000	0.000
71	A	76	ALA	0	0.023	-0.005	18.714	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	77	ASN	0	-0.020	-0.015	21.261	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	78	TRP	0	-0.017	-0.004	16.639	0.031	0.031	0.000	0.000	0.000	0.000
74	A	79	PRO	0	0.035	0.025	19.811	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	80	HIS	0	-0.026	-0.052	17.659	0.004	0.004	0.000	0.000	0.000	0.000
76	A	81	ASP	-1	-0.911	-0.945	16.739	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	82	GLN	0	-0.005	0.013	16.629	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	83	GLU	-1	-0.912	-0.957	10.056	-0.103	-0.103	0.000	0.000	0.000	0.000
79	A	84	CYS	0	-0.034	-0.003	12.103	0.071	0.071	0.000	0.000	0.000	0.000
80	A	85	PRO	0	0.027	0.024	11.091	0.143	0.143	0.000	0.000	0.000	0.000
81	A	86	PRO	0	0.034	-0.010	7.985	-0.083	-0.083	0.000	0.000	0.000	0.000
82	A	87	VAL	0	0.002	-0.011	10.500	-0.082	-0.082	0.000	0.000	0.000	0.000
83	A	88	TYR	0	-0.011	0.002	13.624	-0.093	-0.093	0.000	0.000	0.000	0.000
84	A	89	ARG	1	0.770	0.903	7.053	-1.385	-1.385	0.000	0.000	0.000	0.000
85	A	90	GLN	0	0.015	0.003	14.543	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	91	PHE	0	-0.036	-0.011	11.752	0.082	0.082	0.000	0.000	0.000	0.000
87	A	92	ASN	0	0.058	0.035	16.512	-0.063	-0.063	0.000	0.000	0.000	0.000
88	A	93	LEU	0	0.082	0.057	18.877	0.037	0.037	0.000	0.000	0.000	0.000
89	A	94	ALA	0	-0.012	-0.007	18.945	0.002	0.002	0.000	0.000	0.000	0.000
90	A	95	THR	0	-0.045	-0.054	14.183	0.026	0.026	0.000	0.000	0.000	0.000
91	A	96	ALA	0	0.036	0.014	16.401	0.044	0.044	0.000	0.000	0.000	0.000
92	A	97	GLN	0	0.068	0.031	18.505	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	98	ALA	0	-0.006	0.011	16.035	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	99	LEU	0	-0.010	0.003	12.121	0.005	0.005	0.000	0.000	0.000	0.000
95	A	100	ALA	0	0.043	0.023	15.999	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	101	GLY	0	0.005	-0.003	19.399	-0.035	-0.035	0.000	0.000	0.000	0.000
97	A	102	THR	0	-0.058	-0.046	15.938	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	103	LEU	0	-0.018	-0.001	15.137	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	104	ILE	0	-0.009	-0.018	18.462	-0.037	-0.037	0.000	0.000	0.000	0.000
100	A	105	ARG	1	0.814	0.904	20.865	-0.147	-0.147	0.000	0.000	0.000	0.000
101	A	106	GLN	0	-0.069	-0.034	16.029	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	107	ARG	1	0.803	0.909	20.120	-0.174	-0.174	0.000	0.000	0.000	0.000
103	A	108	ASP	-1	-0.819	-0.898	21.922	0.061	0.061	0.000	0.000	0.000	0.000
104	A	109	PRO	0	0.000	-0.012	24.744	0.009	0.009	0.000	0.000	0.000	0.000
105	A	110	ARG	1	0.954	0.965	28.193	-0.055	-0.055	0.000	0.000	0.000	0.000
106	A	111	ASP	-1	-0.855	-0.920	23.449	0.131	0.131	0.000	0.000	0.000	0.000
107	A	112	GLU	-1	-0.851	-0.909	26.844	0.158	0.158	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.016	0.018	29.051	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	114	ARG	1	0.902	0.939	26.298	-0.097	-0.097	0.000	0.000	0.000	0.000
110	A	115	ARG	1	0.889	0.950	25.684	-0.176	-0.176	0.000	0.000	0.000	0.000
111	A	116	ALA	0	0.035	0.014	30.459	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	117	PHE	0	0.007	0.012	33.888	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	118	ARG	1	0.813	0.878	30.278	-0.093	-0.093	0.000	0.000	0.000	0.000
114	A	119	LEU	0	-0.050	-0.015	32.630	0.003	0.003	0.000	0.000	0.000	0.000
115	A	120	PHE	0	0.011	0.008	36.194	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	121	ASP	-1	-0.780	-0.889	38.655	0.064	0.064	0.000	0.000	0.000	0.000
117	A	122	VAL	0	-0.043	-0.023	37.542	0.003	0.003	0.000	0.000	0.000	0.000
118	A	123	ASP	-1	-0.873	-0.935	38.807	0.069	0.069	0.000	0.000	0.000	0.000
119	A	124	GLY	0	-0.055	-0.018	38.053	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	125	LYS	1	0.745	0.835	38.894	-0.062	-0.062	0.000	0.000	0.000	0.000
121	A	126	GLY	0	-0.028	-0.006	38.702	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	127	MET	0	-0.074	-0.045	39.786	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	128	ILE	0	-0.035	0.007	39.050	0.002	0.002	0.000	0.000	0.000	0.000
124	A	129	THR	0	0.011	-0.022	42.900	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	130	GLU	-1	-0.750	-0.896	46.470	0.043	0.043	0.000	0.000	0.000	0.000
126	A	131	ASP	-1	-0.828	-0.903	48.758	0.049	0.049	0.000	0.000	0.000	0.000
127	A	132	ASP	-1	-0.824	-0.859	43.068	0.064	0.064	0.000	0.000	0.000	0.000
128	A	133	LEU	0	0.014	0.017	43.916	0.004	0.004	0.000	0.000	0.000	0.000
129	A	134	ARG	1	0.756	0.862	46.011	-0.043	-0.043	0.000	0.000	0.000	0.000
130	A	135	LYS	1	0.846	0.939	43.624	-0.065	-0.065	0.000	0.000	0.000	0.000
131	A	136	VAL	0	-0.004	-0.004	41.179	0.003	0.003	0.000	0.000	0.000	0.000
132	A	137	CYS	0	-0.044	-0.027	43.876	0.001	0.001	0.000	0.000	0.000	0.000
133	A	138	GLN	0	-0.026	-0.019	46.895	0.002	0.002	0.000	0.000	0.000	0.000
134	A	139	GLN	0	-0.066	-0.034	41.591	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	140	VAL	0	-0.045	-0.015	42.372	0.003	0.003	0.000	0.000	0.000	0.000
136	A	141	GLY	0	-0.024	0.003	44.616	0.000	0.000	0.000	0.000	0.000	0.000
137	A	142	ASN	0	-0.052	-0.029	47.746	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	143	ASN	0	-0.009	-0.011	49.584	0.001	0.001	0.000	0.000	0.000	0.000
139	A	144	ILE	0	-0.006	0.000	48.347	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	145	PRO	0	-0.026	0.000	51.999	0.000	0.000	0.000	0.000	0.000	0.000
141	A	146	ASP	-1	-0.789	-0.922	53.899	0.043	0.043	0.000	0.000	0.000	0.000
142	A	147	ALA	0	0.009	0.007	54.089	0.000	0.000	0.000	0.000	0.000	0.000
143	A	148	ASP	-1	-0.880	-0.935	51.486	0.039	0.039	0.000	0.000	0.000	0.000
144	A	149	ILE	0	-0.043	-0.039	48.423	0.001	0.001	0.000	0.000	0.000	0.000
145	A	150	GLN	0	-0.041	-0.018	49.897	0.001	0.001	0.000	0.000	0.000	0.000
146	A	151	ALA	0	0.015	0.017	51.596	0.000	0.000	0.000	0.000	0.000	0.000
147	A	152	MET	0	-0.076	-0.045	44.808	0.000	0.000	0.000	0.000	0.000	0.000
148	A	153	ILE	0	-0.030	-0.003	46.326	0.002	0.002	0.000	0.000	0.000	0.000
149	A	154	GLU	-1	-0.874	-0.944	48.476	0.031	0.031	0.000	0.000	0.000	0.000
150	A	155	GLU	-1	-0.981	-0.977	49.205	0.030	0.030	0.000	0.000	0.000	0.000
151	A	156	PHE	0	-0.132	-0.082	44.597	0.000	0.000	0.000	0.000	0.000	0.000
152	A	157	ASP	-1	-0.734	-0.854	45.767	0.036	0.036	0.000	0.000	0.000	0.000
153	A	158	SER	0	-0.094	-0.075	45.507	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.102	-0.068	46.241	0.000	0.000	0.000	0.000	0.000	0.000
155	A	160	GLY	0	0.002	0.022	49.620	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	161	LYS	1	0.700	0.836	43.983	-0.039	-0.039	0.000	0.000	0.000	0.000
157	A	162	GLY	0	-0.004	-0.001	49.757	0.001	0.001	0.000	0.000	0.000	0.000
158	A	163	GLY	0	-0.002	-0.032	46.140	0.002	0.002	0.000	0.000	0.000	0.000
159	A	164	VAL	0	-0.015	0.014	41.587	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	165	ASP	-1	-0.777	-0.903	40.308	0.048	0.048	0.000	0.000	0.000	0.000
161	A	166	GLU	-1	-0.808	-0.899	32.455	0.081	0.081	0.000	0.000	0.000	0.000
162	A	167	ASP	-1	-0.912	-0.959	35.514	0.048	0.048	0.000	0.000	0.000	0.000
163	A	168	GLU	-1	-0.797	-0.852	37.449	0.038	0.038	0.000	0.000	0.000	0.000
164	A	169	PHE	0	0.023	0.010	35.524	0.000	0.000	0.000	0.000	0.000	0.000
165	A	170	LEU	0	-0.012	-0.019	32.071	0.002	0.002	0.000	0.000	0.000	0.000
166	A	171	ARG	1	0.927	0.965	35.786	-0.037	-0.037	0.000	0.000	0.000	0.000
167	A	172	LEU	0	-0.026	0.011	38.365	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	173	MET	0	-0.001	-0.001	36.219	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	174	MET	0	-0.079	-0.031	32.828	0.005	0.005	0.000	0.000	0.000	0.000
170	A	175	SER	0	-0.090	-0.043	36.439	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	176	LYS	1	0.944	0.974	40.024	-0.027	-0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)