FMO DATABASE

FMODB ID: 8N57Y

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	OptHSide
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	-1669613.131032
FMO2-HF: Nuclear repulsion	1599135.110928
FMO2-HF: Total energy	-70478.020104
FMO2-MP2: Total energy	-70681.806148

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.
-1.861	2.218	0.119	-1.618	-2.58	0.003

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 : 0.022 / q_NPA : 0.011

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	0.030	0.013	3.104	-0.445	2.830	0.113	-1.534	-1.854	0.003
4	A	9	TYR	0	0.010	0.011	5.500	-0.306	-0.306	0.000	0.000	0.000	0.000
5	A	10	THR	0	-0.013	0.018	6.985	-0.210	-0.210	0.000	0.000	0.000	0.000
6	A	11	ILE	0	0.037	0.028	9.540	0.237	0.237	0.000	0.000	0.000	0.000
7	A	12	PRO	0	-0.022	-0.003	12.126	-0.032	-0.032	0.000	0.000	0.000	0.000
8	A	13	PRO	0	0.023	0.012	12.429	-0.065	-0.065	0.000	0.000	0.000	0.000
9	A	14	ARG	1	0.934	0.954	15.620	-0.182	-0.182	0.000	0.000	0.000	0.000
10	A	15	GLU	-1	-0.881	-0.940	17.596	0.120	0.120	0.000	0.000	0.000	0.000
11	A	16	ASP	-1	-0.842	-0.948	18.765	0.148	0.148	0.000	0.000	0.000	0.000
12	A	17	TYR	0	-0.018	-0.018	20.794	0.003	0.003	0.000	0.000	0.000	0.000
13	A	18	ASN	0	-0.008	-0.014	22.380	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	19	LYS	1	0.887	0.947	24.886	-0.073	-0.073	0.000	0.000	0.000	0.000
15	A	20	LEU	0	0.007	0.024	24.019	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	21	SER	0	0.035	0.030	27.680	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	22	ASP	-1	-0.856	-0.950	30.122	0.095	0.095	0.000	0.000	0.000	0.000
18	A	23	GLU	-1	-0.921	-0.933	31.754	0.102	0.102	0.000	0.000	0.000	0.000
19	A	24	GLN	0	0.049	0.018	27.447	0.008	0.008	0.000	0.000	0.000	0.000
20	A	25	LYS	1	0.825	0.908	26.733	-0.099	-0.099	0.000	0.000	0.000	0.000
21	A	26	THR	0	0.007	-0.007	28.009	0.010	0.010	0.000	0.000	0.000	0.000
22	A	27	ARG	1	0.861	0.936	27.929	-0.157	-0.157	0.000	0.000	0.000	0.000
23	A	28	ILE	0	-0.063	-0.038	22.996	0.015	0.015	0.000	0.000	0.000	0.000
24	A	29	SER	0	-0.075	-0.048	25.744	0.015	0.015	0.000	0.000	0.000	0.000
25	A	30	GLU	-1	-0.799	-0.876	27.378	0.147	0.147	0.000	0.000	0.000	0.000
26	A	31	ALA	0	-0.014	-0.011	25.582	0.003	0.003	0.000	0.000	0.000	0.000
27	A	32	PHE	0	-0.049	-0.042	23.418	0.011	0.011	0.000	0.000	0.000	0.000
28	A	33	GLU	-1	-0.855	-0.941	25.291	0.154	0.154	0.000	0.000	0.000	0.000
29	A	34	LEU	0	-0.076	-0.016	28.638	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	35	PHE	0	-0.056	-0.057	24.857	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	36	ASP	-1	-0.842	-0.911	25.662	0.235	0.235	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.019	-0.011	26.790	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	38	ASN	0	-0.101	-0.082	24.310	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	39	LYS	1	0.908	0.964	28.373	-0.141	-0.141	0.000	0.000	0.000	0.000
35	A	40	ASP	-1	-0.882	-0.924	24.840	0.225	0.225	0.000	0.000	0.000	0.000
36	A	41	GLY	0	0.012	0.012	25.362	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	42	LEU	0	-0.104	-0.061	20.098	0.029	0.029	0.000	0.000	0.000	0.000
38	A	43	LEU	0	0.021	0.049	19.549	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	44	SER	0	-0.030	-0.068	19.000	0.062	0.062	0.000	0.000	0.000	0.000
40	A	45	TYR	0	0.060	0.014	12.354	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	46	GLU	-1	-0.794	-0.910	16.750	0.488	0.488	0.000	0.000	0.000	0.000
42	A	47	GLU	-1	-0.754	-0.828	19.500	0.292	0.292	0.000	0.000	0.000	0.000
43	A	48	PHE	0	0.021	0.018	13.990	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.818	0.887	15.423	-0.518	-0.518	0.000	0.000	0.000	0.000
45	A	50	PHE	0	-0.035	-0.023	18.689	-0.034	-0.034	0.000	0.000	0.000	0.000
46	A	51	VAL	0	0.054	0.038	21.035	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	52	LEU	0	-0.026	-0.018	16.147	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	53	ARG	1	0.840	0.910	20.734	-0.296	-0.296	0.000	0.000	0.000	0.000
49	A	54	ALA	0	-0.043	-0.007	23.021	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.054	-0.028	22.371	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	56	GLY	0	-0.018	0.003	24.737	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	57	PHE	0	-0.031	-0.024	19.230	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	58	ASP	-1	-0.858	-0.924	20.413	0.295	0.295	0.000	0.000	0.000	0.000
54	A	59	LEU	0	0.008	0.019	14.614	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	60	PRO	0	0.068	0.036	13.229	0.021	0.021	0.000	0.000	0.000	0.000
56	A	61	LYS	1	0.850	0.902	13.564	-0.432	-0.432	0.000	0.000	0.000	0.000
57	A	62	GLN	0	0.019	0.015	7.587	0.226	0.226	0.000	0.000	0.000	0.000
58	A	63	GLN	0	0.080	0.041	8.609	0.258	0.258	0.000	0.000	0.000	0.000
59	A	64	THR	0	0.069	0.028	9.840	0.195	0.195	0.000	0.000	0.000	0.000
60	A	65	TYR	0	-0.023	-0.006	6.847	0.023	0.023	0.000	0.000	0.000	0.000
61	A	66	ASP	-1	-0.879	-0.943	4.695	3.563	3.713	-0.001	-0.005	-0.144	0.000
62	A	67	MET	0	0.016	-0.005	6.400	0.782	0.782	0.000	0.000	0.000	0.000
63	A	68	LEU	0	-0.036	0.000	9.123	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	69	VAL	0	-0.045	-0.025	3.717	-0.683	-0.349	0.008	-0.068	-0.274	0.000
65	A	70	ARG	1	0.871	0.938	4.643	-3.123	-2.803	-0.001	-0.011	-0.308	0.000
66	A	71	HIS	0	-0.073	-0.066	6.364	-0.688	-0.688	0.000	0.000	0.000	0.000
67	A	72	GLY	0	0.033	0.045	9.715	-0.261	-0.261	0.000	0.000	0.000	0.000
68	A	73	GLN	0	0.013	0.006	11.324	-0.069	-0.069	0.000	0.000	0.000	0.000
69	A	74	ARG	1	0.902	0.960	13.769	-0.050	-0.050	0.000	0.000	0.000	0.000
70	A	75	PRO	0	0.034	0.025	15.461	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	76	ALA	0	0.023	-0.001	19.183	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	77	ASN	0	-0.021	-0.019	21.884	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	78	TRP	0	-0.018	-0.003	17.017	0.024	0.024	0.000	0.000	0.000	0.000
74	A	79	PRO	0	0.054	0.038	20.341	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	80	HIS	0	-0.043	-0.058	17.676	0.005	0.005	0.000	0.000	0.000	0.000
76	A	81	ASP	-1	-0.914	-0.945	17.069	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	82	GLN	0	0.005	0.022	16.993	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	83	GLU	-1	-0.939	-0.974	10.608	-0.072	-0.072	0.000	0.000	0.000	0.000
79	A	84	CYS	0	-0.042	-0.018	12.610	0.038	0.038	0.000	0.000	0.000	0.000
80	A	85	PRO	0	0.006	0.015	11.336	0.099	0.099	0.000	0.000	0.000	0.000
81	A	86	PRO	0	0.048	-0.007	8.344	-0.071	-0.071	0.000	0.000	0.000	0.000
82	A	87	VAL	0	0.006	-0.006	10.780	-0.058	-0.058	0.000	0.000	0.000	0.000
83	A	88	TYR	0	-0.008	0.003	13.906	-0.077	-0.077	0.000	0.000	0.000	0.000
84	A	89	ARG	1	0.760	0.887	7.339	-1.210	-1.210	0.000	0.000	0.000	0.000
85	A	90	GLN	0	0.021	0.006	14.788	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	91	PHE	0	-0.029	-0.015	12.444	0.085	0.085	0.000	0.000	0.000	0.000
87	A	92	ASN	0	0.062	0.044	16.868	-0.042	-0.042	0.000	0.000	0.000	0.000
88	A	93	LEU	0	0.097	0.046	19.280	0.033	0.033	0.000	0.000	0.000	0.000
89	A	94	ALA	0	-0.019	-0.013	18.752	0.006	0.006	0.000	0.000	0.000	0.000
90	A	95	THR	0	-0.015	-0.029	14.131	0.022	0.022	0.000	0.000	0.000	0.000
91	A	96	ALA	0	0.053	0.033	16.496	0.033	0.033	0.000	0.000	0.000	0.000
92	A	97	GLN	0	0.051	0.026	18.462	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	98	ALA	0	-0.028	-0.009	16.517	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	99	LEU	0	0.006	0.000	12.104	0.000	0.000	0.000	0.000	0.000	0.000
95	A	100	ALA	0	0.041	0.031	16.073	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	101	GLY	0	0.015	0.004	19.333	-0.033	-0.033	0.000	0.000	0.000	0.000
97	A	102	THR	0	-0.060	-0.038	15.613	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	103	LEU	0	-0.017	-0.008	15.185	-0.029	-0.029	0.000	0.000	0.000	0.000
99	A	104	ILE	0	-0.012	-0.016	18.195	-0.036	-0.036	0.000	0.000	0.000	0.000
100	A	105	ARG	1	0.857	0.940	20.865	-0.131	-0.131	0.000	0.000	0.000	0.000
101	A	106	GLN	0	-0.057	-0.032	15.225	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	107	ARG	1	0.782	0.895	19.800	-0.160	-0.160	0.000	0.000	0.000	0.000
103	A	108	ASP	-1	-0.827	-0.907	21.853	0.047	0.047	0.000	0.000	0.000	0.000
104	A	109	PRO	0	-0.027	-0.024	24.288	0.008	0.008	0.000	0.000	0.000	0.000
105	A	110	ARG	1	0.959	0.972	27.529	-0.040	-0.040	0.000	0.000	0.000	0.000
106	A	111	ASP	-1	-0.873	-0.929	23.410	0.108	0.108	0.000	0.000	0.000	0.000
107	A	112	GLU	-1	-0.860	-0.911	26.978	0.130	0.130	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.046	0.028	29.007	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	114	ARG	1	0.938	0.972	26.474	-0.074	-0.074	0.000	0.000	0.000	0.000
110	A	115	ARG	1	0.901	0.954	25.661	-0.155	-0.155	0.000	0.000	0.000	0.000
111	A	116	ALA	0	0.038	0.017	30.627	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	117	PHE	0	-0.006	0.009	33.893	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	118	ARG	1	0.816	0.882	30.245	-0.076	-0.076	0.000	0.000	0.000	0.000
114	A	119	LEU	0	-0.073	-0.026	32.869	0.001	0.001	0.000	0.000	0.000	0.000
115	A	120	PHE	0	-0.022	-0.016	36.011	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	121	ASP	-1	-0.788	-0.901	38.371	0.054	0.054	0.000	0.000	0.000	0.000
117	A	122	VAL	0	-0.024	-0.010	37.935	0.003	0.003	0.000	0.000	0.000	0.000
118	A	123	ASP	-1	-0.919	-0.958	38.873	0.059	0.059	0.000	0.000	0.000	0.000
119	A	124	GLY	0	-0.024	0.001	38.196	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	125	LYS	1	0.738	0.838	38.965	-0.054	-0.054	0.000	0.000	0.000	0.000
121	A	126	GLY	0	-0.033	-0.011	38.823	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	127	MET	0	-0.063	-0.035	39.910	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	128	ILE	0	-0.035	0.001	39.099	0.002	0.002	0.000	0.000	0.000	0.000
124	A	129	THR	0	0.045	0.013	43.135	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	130	GLU	-1	-0.757	-0.894	46.656	0.036	0.036	0.000	0.000	0.000	0.000
126	A	131	ASP	-1	-0.848	-0.916	49.009	0.042	0.042	0.000	0.000	0.000	0.000
127	A	132	ASP	-1	-0.822	-0.894	43.489	0.054	0.054	0.000	0.000	0.000	0.000
128	A	133	LEU	0	0.033	0.017	43.875	0.003	0.003	0.000	0.000	0.000	0.000
129	A	134	ARG	1	0.777	0.880	46.042	-0.037	-0.037	0.000	0.000	0.000	0.000
130	A	135	LYS	1	0.868	0.957	44.074	-0.056	-0.056	0.000	0.000	0.000	0.000
131	A	136	VAL	0	0.003	-0.002	41.608	0.003	0.003	0.000	0.000	0.000	0.000
132	A	137	CYS	0	-0.046	-0.023	44.146	0.002	0.002	0.000	0.000	0.000	0.000
133	A	138	GLN	0	-0.033	-0.025	47.082	0.002	0.002	0.000	0.000	0.000	0.000
134	A	139	GLN	0	-0.081	-0.036	41.567	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	140	VAL	0	-0.064	-0.026	42.549	0.002	0.002	0.000	0.000	0.000	0.000
136	A	141	GLY	0	0.000	0.009	44.641	0.001	0.001	0.000	0.000	0.000	0.000
137	A	142	ASN	0	-0.074	-0.042	47.831	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	143	ASN	0	0.000	-0.001	49.747	0.001	0.001	0.000	0.000	0.000	0.000
139	A	144	ILE	0	-0.016	-0.006	48.805	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	145	PRO	0	-0.011	0.005	52.517	0.000	0.000	0.000	0.000	0.000	0.000
141	A	146	ASP	-1	-0.801	-0.925	53.977	0.037	0.037	0.000	0.000	0.000	0.000
142	A	147	ALA	0	0.008	0.008	54.578	0.000	0.000	0.000	0.000	0.000	0.000
143	A	148	ASP	-1	-0.858	-0.929	51.475	0.034	0.034	0.000	0.000	0.000	0.000
144	A	149	ILE	0	-0.008	-0.013	49.006	0.000	0.000	0.000	0.000	0.000	0.000
145	A	150	GLN	0	-0.057	-0.029	50.098	0.001	0.001	0.000	0.000	0.000	0.000
146	A	151	ALA	0	0.011	0.005	52.150	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	152	MET	0	-0.096	-0.049	45.017	0.000	0.000	0.000	0.000	0.000	0.000
148	A	153	ILE	0	-0.052	-0.024	46.274	0.001	0.001	0.000	0.000	0.000	0.000
149	A	154	GLU	-1	-0.888	-0.947	48.428	0.026	0.026	0.000	0.000	0.000	0.000
150	A	155	GLU	-1	-0.980	-0.976	49.247	0.024	0.024	0.000	0.000	0.000	0.000
151	A	156	PHE	0	-0.116	-0.069	44.690	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	157	ASP	-1	-0.728	-0.837	45.807	0.029	0.029	0.000	0.000	0.000	0.000
153	A	158	SER	0	-0.093	-0.062	45.753	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.091	-0.062	45.962	0.000	0.000	0.000	0.000	0.000	0.000
155	A	160	GLY	0	-0.009	0.017	49.391	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	161	LYS	1	0.689	0.821	44.094	-0.032	-0.032	0.000	0.000	0.000	0.000
157	A	162	GLY	0	-0.013	-0.008	49.952	0.001	0.001	0.000	0.000	0.000	0.000
158	A	163	GLY	0	-0.001	-0.027	46.311	0.002	0.002	0.000	0.000	0.000	0.000
159	A	164	VAL	0	-0.022	0.007	41.652	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	165	ASP	-1	-0.790	-0.904	40.157	0.038	0.038	0.000	0.000	0.000	0.000
161	A	166	GLU	-1	-0.805	-0.908	32.451	0.065	0.065	0.000	0.000	0.000	0.000
162	A	167	ASP	-1	-0.913	-0.958	35.822	0.034	0.034	0.000	0.000	0.000	0.000
163	A	168	GLU	-1	-0.775	-0.855	37.488	0.031	0.031	0.000	0.000	0.000	0.000
164	A	169	PHE	0	0.043	0.024	35.500	0.001	0.001	0.000	0.000	0.000	0.000
165	A	170	LEU	0	0.010	-0.003	32.280	0.002	0.002	0.000	0.000	0.000	0.000
166	A	171	ARG	1	0.939	0.965	35.883	-0.028	-0.028	0.000	0.000	0.000	0.000
167	A	172	LEU	0	-0.043	0.007	38.131	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	173	MET	0	-0.006	-0.004	36.403	0.000	0.000	0.000	0.000	0.000	0.000
169	A	174	MET	0	-0.101	-0.045	32.943	0.003	0.003	0.000	0.000	0.000	0.000
170	A	175	SER	0	-0.096	-0.050	36.257	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	176	LYS	1	0.950	0.981	39.651	-0.021	-0.021	0.000	0.000	0.000	0.000

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