FMO DATABASE

FMODB ID: 8517Y

Calculation Name: 4WJ7-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WJ7

Chain ID: C

ChEMBL ID:

UniProt ID: Q9BSQ5

Base Structure: X-ray

Registration Date: 2023-09-20

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	129
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1097545.846445
FMO2-HF: Nuclear repulsion	1047535.508979
FMO2-HF: Total energy	-50010.337466
FMO2-MP2: Total energy	-50156.563049

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(C:61:ASP)

Summations of interaction energy for fragment #1(C:61:ASP)

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.
60.474	63.726	0.001	-1.812	-1.44	0.007

Interaction energy analysis for fragmet #1(C:61:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.876 / q_NPA : -0.933

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

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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	C	63	ILE	0	0.012	0.015	3.897	3.315	6.567	0.001	-1.812	-1.440	0.007
4	C	64	GLU	-1	-0.786	-0.897	6.626	27.618	27.618	0.000	0.000	0.000	0.000
5	C	65	LYS	1	0.787	0.871	9.596	-24.334	-24.334	0.000	0.000	0.000	0.000
6	C	66	GLU	-1	-0.820	-0.879	13.185	18.076	18.076	0.000	0.000	0.000	0.000
7	C	67	VAL	0	-0.047	-0.021	16.667	-0.464	-0.464	0.000	0.000	0.000	0.000
8	C	68	LYS	1	0.819	0.904	19.402	-12.794	-12.794	0.000	0.000	0.000	0.000
9	C	69	TYR	0	-0.002	0.000	21.337	0.054	0.054	0.000	0.000	0.000	0.000
10	C	70	LEU	0	-0.027	-0.020	23.112	-0.466	-0.466	0.000	0.000	0.000	0.000
11	C	71	GLY	0	0.059	0.007	25.607	-0.518	-0.518	0.000	0.000	0.000	0.000
12	C	72	GLN	0	-0.022	-0.009	23.134	0.902	0.902	0.000	0.000	0.000	0.000
13	C	73	LEU	0	-0.025	0.001	26.375	-0.383	-0.383	0.000	0.000	0.000	0.000
14	C	74	THR	0	0.072	0.011	28.274	0.213	0.213	0.000	0.000	0.000	0.000
15	C	75	SER	0	-0.033	-0.026	29.752	-0.190	-0.190	0.000	0.000	0.000	0.000
16	C	76	ILE	0	0.012	0.023	29.606	-0.363	-0.363	0.000	0.000	0.000	0.000
17	C	77	PRO	0	0.016	-0.001	30.788	0.136	0.136	0.000	0.000	0.000	0.000
18	C	78	GLY	0	0.106	0.058	29.025	0.249	0.249	0.000	0.000	0.000	0.000
19	C	79	TYR	0	-0.063	-0.035	29.054	0.289	0.289	0.000	0.000	0.000	0.000
20	C	80	LEU	0	-0.065	0.006	28.451	-0.056	-0.056	0.000	0.000	0.000	0.000
21	C	81	ASN	0	0.082	0.041	29.063	0.686	0.686	0.000	0.000	0.000	0.000
22	C	82	PRO	0	0.037	0.019	25.088	-0.093	-0.093	0.000	0.000	0.000	0.000
23	C	83	SER	0	0.010	0.003	27.156	0.301	0.301	0.000	0.000	0.000	0.000
24	C	84	SER	0	-0.088	-0.053	28.959	-0.276	-0.276	0.000	0.000	0.000	0.000
25	C	85	ARG	1	0.882	0.919	31.506	-9.257	-9.257	0.000	0.000	0.000	0.000
26	C	86	THR	0	0.002	-0.004	32.385	-0.036	-0.036	0.000	0.000	0.000	0.000
27	C	87	GLU	-1	-0.788	-0.873	32.742	8.959	8.959	0.000	0.000	0.000	0.000
28	C	88	ILE	0	0.009	0.006	27.383	-0.019	-0.019	0.000	0.000	0.000	0.000
29	C	89	LEU	0	0.013	-0.003	31.150	0.046	0.046	0.000	0.000	0.000	0.000
30	C	90	HIS	0	-0.034	0.004	33.556	-0.334	-0.334	0.000	0.000	0.000	0.000
31	C	91	PHE	0	0.006	-0.010	32.250	-0.170	-0.170	0.000	0.000	0.000	0.000
32	C	92	ILE	0	0.054	0.025	28.476	-0.065	-0.065	0.000	0.000	0.000	0.000
33	C	93	ASP	-1	-0.792	-0.882	32.584	8.459	8.459	0.000	0.000	0.000	0.000
34	C	94	ASN	0	0.010	0.003	35.909	-0.305	-0.305	0.000	0.000	0.000	0.000
35	C	95	ALA	0	0.036	0.027	33.264	-0.145	-0.145	0.000	0.000	0.000	0.000
36	C	96	LYS	1	0.826	0.915	33.049	-9.288	-9.288	0.000	0.000	0.000	0.000
37	C	97	ARG	1	0.783	0.874	35.991	-8.134	-8.134	0.000	0.000	0.000	0.000
38	C	98	ALA	0	-0.043	-0.015	37.414	-0.193	-0.193	0.000	0.000	0.000	0.000
39	C	99	HIS	0	-0.043	-0.025	36.582	0.103	0.103	0.000	0.000	0.000	0.000
40	C	100	GLN	0	-0.033	-0.010	33.432	0.154	0.154	0.000	0.000	0.000	0.000
41	C	101	LEU	0	-0.019	0.000	29.066	0.410	0.410	0.000	0.000	0.000	0.000
42	C	102	PRO	0	-0.013	0.015	29.302	-0.384	-0.384	0.000	0.000	0.000	0.000
43	C	103	GLY	0	0.005	-0.008	32.287	0.111	0.111	0.000	0.000	0.000	0.000
44	C	104	HIS	0	-0.028	-0.021	33.777	0.003	0.003	0.000	0.000	0.000	0.000
45	C	105	LEU	0	-0.009	0.002	28.030	0.158	0.158	0.000	0.000	0.000	0.000
46	C	106	THR	0	-0.036	-0.050	29.467	0.155	0.155	0.000	0.000	0.000	0.000
47	C	107	GLN	0	0.031	-0.004	26.384	-0.055	-0.055	0.000	0.000	0.000	0.000
48	C	108	GLU	-1	-0.819	-0.873	25.513	11.112	11.112	0.000	0.000	0.000	0.000
49	C	109	HIS	0	-0.008	0.001	25.752	0.404	0.404	0.000	0.000	0.000	0.000
50	C	110	ASP	-1	-0.844	-0.907	21.681	13.901	13.901	0.000	0.000	0.000	0.000
51	C	111	ALA	0	0.001	-0.007	18.801	-0.086	-0.086	0.000	0.000	0.000	0.000
52	C	112	VAL	0	0.005	0.011	12.747	0.190	0.190	0.000	0.000	0.000	0.000
53	C	113	LEU	0	-0.009	0.009	12.485	-0.300	-0.300	0.000	0.000	0.000	0.000
54	C	114	SER	0	-0.025	-0.019	8.657	1.441	1.441	0.000	0.000	0.000	0.000
55	C	115	LEU	0	-0.037	-0.010	8.692	-2.215	-2.215	0.000	0.000	0.000	0.000
56	C	116	SER	0	0.032	0.002	5.209	4.503	4.503	0.000	0.000	0.000	0.000
57	C	117	ALA	0	0.050	0.009	4.950	-2.673	-2.673	0.000	0.000	0.000	0.000
58	C	118	TYR	0	-0.011	0.006	4.949	-3.615	-3.615	0.000	0.000	0.000	0.000
59	C	119	ASN	0	-0.026	-0.018	8.808	-2.064	-2.064	0.000	0.000	0.000	0.000
60	C	120	VAL	0	0.059	0.049	9.802	2.365	2.365	0.000	0.000	0.000	0.000
61	C	121	LYS	1	0.856	0.928	10.297	-28.240	-28.240	0.000	0.000	0.000	0.000
62	C	122	LEU	0	0.018	0.001	14.003	0.605	0.605	0.000	0.000	0.000	0.000
63	C	123	ALA	0	0.007	0.004	15.583	-0.468	-0.468	0.000	0.000	0.000	0.000
64	C	124	TRP	0	0.056	0.018	17.391	0.057	0.057	0.000	0.000	0.000	0.000
65	C	125	ARG	1	0.777	0.849	17.334	-16.546	-16.546	0.000	0.000	0.000	0.000
66	C	126	ASP	-1	-0.978	-0.975	20.217	12.558	12.558	0.000	0.000	0.000	0.000
67	C	127	GLY	0	0.054	0.022	21.769	-0.113	-0.113	0.000	0.000	0.000	0.000
68	C	128	GLU	-1	-0.992	-0.988	15.240	19.979	19.979	0.000	0.000	0.000	0.000
69	C	129	ASP	-1	-0.936	-0.957	17.585	14.542	14.542	0.000	0.000	0.000	0.000
70	C	130	ILE	0	-0.067	-0.046	15.830	0.257	0.257	0.000	0.000	0.000	0.000
71	C	131	ILE	0	-0.014	0.008	18.605	-0.623	-0.623	0.000	0.000	0.000	0.000
72	C	132	LEU	0	-0.021	-0.014	18.539	-0.718	-0.718	0.000	0.000	0.000	0.000
73	C	133	ARG	1	0.897	0.932	11.811	-20.563	-20.563	0.000	0.000	0.000	0.000
74	C	134	VAL	0	-0.012	0.002	15.294	-1.000	-1.000	0.000	0.000	0.000	0.000
75	C	135	PRO	0	0.029	0.010	13.258	1.465	1.465	0.000	0.000	0.000	0.000
76	C	136	ILE	0	0.015	0.010	9.979	-0.915	-0.915	0.000	0.000	0.000	0.000
77	C	137	HIS	0	-0.059	-0.040	13.275	-0.101	-0.101	0.000	0.000	0.000	0.000
78	C	138	ASP	-1	-0.875	-0.918	16.211	13.696	13.696	0.000	0.000	0.000	0.000
79	C	139	ILE	0	-0.035	-0.029	14.281	-0.508	-0.508	0.000	0.000	0.000	0.000
80	C	140	ALA	0	-0.004	0.008	18.149	0.041	0.041	0.000	0.000	0.000	0.000
81	C	141	ALA	0	-0.033	-0.022	20.457	-0.301	-0.301	0.000	0.000	0.000	0.000
82	C	142	VAL	0	0.002	-0.002	17.511	0.299	0.299	0.000	0.000	0.000	0.000
83	C	143	SER	0	-0.032	-0.024	20.576	-0.069	-0.069	0.000	0.000	0.000	0.000
84	C	144	TYR	0	-0.021	-0.015	22.426	-0.056	-0.056	0.000	0.000	0.000	0.000
85	C	145	VAL	0	-0.046	-0.031	23.932	-0.459	-0.459	0.000	0.000	0.000	0.000
86	C	146	ARG	1	0.867	0.949	27.595	-9.895	-9.895	0.000	0.000	0.000	0.000
87	C	147	ASP	-1	-0.790	-0.904	29.095	8.936	8.936	0.000	0.000	0.000	0.000
88	C	148	ASP	-1	-0.983	-0.987	31.780	8.881	8.881	0.000	0.000	0.000	0.000
89	C	149	ALA	0	0.047	0.025	32.306	0.021	0.021	0.000	0.000	0.000	0.000
90	C	150	ALA	0	0.000	0.008	29.046	0.288	0.288	0.000	0.000	0.000	0.000
91	C	151	HIS	0	0.050	0.029	24.597	-0.124	-0.124	0.000	0.000	0.000	0.000
92	C	152	LEU	0	0.016	0.010	24.284	0.561	0.561	0.000	0.000	0.000	0.000
93	C	153	VAL	0	-0.010	-0.010	19.240	-0.024	-0.024	0.000	0.000	0.000	0.000
94	C	154	VAL	0	0.001	-0.001	22.687	0.014	0.014	0.000	0.000	0.000	0.000
95	C	155	LEU	0	0.034	0.019	16.564	0.114	0.114	0.000	0.000	0.000	0.000
96	C	156	LYS	1	0.811	0.894	21.032	-11.216	-11.216	0.000	0.000	0.000	0.000
97	C	157	THR	0	-0.003	-0.013	19.435	0.301	0.301	0.000	0.000	0.000	0.000
98	C	158	ALA	0	0.071	0.040	21.386	-0.648	-0.648	0.000	0.000	0.000	0.000
99	C	159	GLN	0	-0.028	-0.010	23.302	-0.384	-0.384	0.000	0.000	0.000	0.000
100	C	191	GLU	-1	-0.874	-0.959	30.020	9.062	9.062	0.000	0.000	0.000	0.000
101	C	192	ALA	0	-0.034	-0.013	29.892	0.179	0.179	0.000	0.000	0.000	0.000
102	C	193	CYS	0	-0.083	-0.028	26.012	0.288	0.288	0.000	0.000	0.000	0.000
103	C	194	CYS	0	-0.015	0.004	24.472	-0.377	-0.377	0.000	0.000	0.000	0.000
104	C	195	LEU	0	-0.019	-0.004	24.859	0.215	0.215	0.000	0.000	0.000	0.000
105	C	196	VAL	0	0.012	0.007	20.445	-0.278	-0.278	0.000	0.000	0.000	0.000
106	C	197	ILE	0	-0.039	-0.023	23.154	0.157	0.157	0.000	0.000	0.000	0.000
107	C	198	LEU	0	0.050	0.023	18.849	0.193	0.193	0.000	0.000	0.000	0.000
108	C	199	ALA	0	-0.018	-0.011	22.884	-0.586	-0.586	0.000	0.000	0.000	0.000
109	C	200	ALA	0	0.020	0.027	20.588	0.556	0.556	0.000	0.000	0.000	0.000
110	C	201	GLU	-1	-0.801	-0.891	21.303	13.657	13.657	0.000	0.000	0.000	0.000
111	C	202	SER	0	-0.067	-0.066	22.148	-0.701	-0.701	0.000	0.000	0.000	0.000
112	C	203	LYS	1	0.821	0.875	22.769	-11.679	-11.679	0.000	0.000	0.000	0.000
113	C	204	VAL	0	0.008	0.011	19.249	0.225	0.225	0.000	0.000	0.000	0.000
114	C	205	ALA	0	0.075	0.048	17.989	0.647	0.647	0.000	0.000	0.000	0.000
115	C	206	ALA	0	0.014	0.002	17.948	0.692	0.692	0.000	0.000	0.000	0.000
116	C	207	GLU	-1	-0.787	-0.877	19.317	12.939	12.939	0.000	0.000	0.000	0.000
117	C	208	GLU	-1	-0.799	-0.873	13.491	21.976	21.976	0.000	0.000	0.000	0.000
118	C	209	LEU	0	-0.003	-0.004	14.075	1.114	1.114	0.000	0.000	0.000	0.000
119	C	210	CYS	0	-0.037	-0.020	15.027	0.307	0.307	0.000	0.000	0.000	0.000
120	C	211	CYS	0	-0.071	-0.031	15.219	-0.235	-0.235	0.000	0.000	0.000	0.000
121	C	212	LEU	0	0.013	0.006	9.155	0.657	0.657	0.000	0.000	0.000	0.000
122	C	213	LEU	0	-0.001	-0.006	11.129	1.010	1.010	0.000	0.000	0.000	0.000
123	C	214	GLY	0	0.029	0.022	13.100	-0.045	-0.045	0.000	0.000	0.000	0.000
124	C	215	GLN	0	-0.029	-0.028	10.319	-0.773	-0.773	0.000	0.000	0.000	0.000
125	C	216	VAL	0	0.002	0.004	7.538	0.362	0.362	0.000	0.000	0.000	0.000
126	C	217	PHE	0	-0.022	-0.025	10.009	-0.286	-0.286	0.000	0.000	0.000	0.000
127	C	218	GLN	0	-0.073	-0.028	12.272	-1.498	-1.498	0.000	0.000	0.000	0.000
128	C	219	VAL	0	-0.036	0.002	7.749	0.110	0.110	0.000	0.000	0.000	0.000
129	C	220	VAL	0	-0.049	-0.026	11.138	-2.096	-2.096	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:61:ASP)