FMO DATABASE

FMODB ID: 22VQR

Calculation Name: 3W6J-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3W6J

Chain ID: C

ChEMBL ID:

UniProt ID: A0A0E0

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	167
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1438139.373124
FMO2-HF: Nuclear repulsion	1375626.043027
FMO2-HF: Total energy	-62513.330097
FMO2-MP2: Total energy	-62699.33214

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:14:LEU)

Summations of interaction energy for fragment #1(C:14:LEU)

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.
-15.175	-7.129	0.917	-2.998	-5.961	-0.012

Interaction energy analysis for fragmet #1(C:14:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.074 / q_NPA : 0.027

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	C	16	PRO	0	0.016	0.021	3.078	-3.879	-1.242	0.088	-1.119	-1.605	0.002
4	C	17	ALA	0	0.065	0.028	3.342	-1.201	-0.588	0.035	-0.128	-0.520	0.000
5	C	18	LYS	1	0.865	0.919	4.189	2.127	2.592	-0.001	-0.065	-0.399	0.000
6	C	19	ALA	0	0.003	0.009	5.685	0.235	0.235	0.000	0.000	0.000	0.000
7	C	20	ILE	0	0.000	0.006	8.042	0.002	0.002	0.000	0.000	0.000	0.000
8	C	21	VAL	0	0.026	0.013	7.466	0.010	0.010	0.000	0.000	0.000	0.000
9	C	22	GLU	-1	-0.950	-0.969	9.684	-0.292	-0.292	0.000	0.000	0.000	0.000
10	C	23	ALA	0	-0.033	-0.022	11.601	0.056	0.056	0.000	0.000	0.000	0.000
11	C	24	LEU	0	-0.016	-0.017	11.842	0.020	0.020	0.000	0.000	0.000	0.000
12	C	25	LEU	0	0.011	-0.008	12.296	0.008	0.008	0.000	0.000	0.000	0.000
13	C	26	PHE	0	-0.070	-0.025	15.236	0.035	0.035	0.000	0.000	0.000	0.000
14	C	27	ALA	0	-0.052	-0.037	17.399	0.023	0.023	0.000	0.000	0.000	0.000
15	C	28	ALA	0	-0.015	0.013	18.126	0.016	0.016	0.000	0.000	0.000	0.000
16	C	29	GLY	0	-0.009	0.002	19.598	0.011	0.011	0.000	0.000	0.000	0.000
17	C	30	ASP	-1	-0.994	-1.008	20.732	-0.188	-0.188	0.000	0.000	0.000	0.000
18	C	31	GLU	-1	-0.915	-0.943	22.858	-0.150	-0.150	0.000	0.000	0.000	0.000
19	C	32	GLY	0	-0.020	-0.001	18.603	-0.021	-0.021	0.000	0.000	0.000	0.000
20	C	33	LEU	0	-0.046	-0.026	14.846	0.022	0.022	0.000	0.000	0.000	0.000
21	C	34	SER	0	0.060	0.030	16.541	-0.054	-0.054	0.000	0.000	0.000	0.000
22	C	35	LEU	0	0.025	-0.004	10.423	-0.021	-0.021	0.000	0.000	0.000	0.000
23	C	36	SER	0	0.030	0.025	13.125	-0.028	-0.028	0.000	0.000	0.000	0.000
24	C	37	GLN	0	0.004	0.007	14.886	0.004	0.004	0.000	0.000	0.000	0.000
25	C	38	ILE	0	0.007	0.005	9.883	0.019	0.019	0.000	0.000	0.000	0.000
26	C	39	ALA	0	-0.003	-0.012	10.329	-0.005	-0.005	0.000	0.000	0.000	0.000
27	C	40	ALA	0	-0.037	-0.020	11.402	0.072	0.072	0.000	0.000	0.000	0.000
28	C	41	VAL	0	-0.047	-0.010	12.348	0.065	0.065	0.000	0.000	0.000	0.000
29	C	42	LEU	0	-0.072	-0.044	6.494	0.049	0.049	0.000	0.000	0.000	0.000
30	C	43	GLU	-1	-0.962	-0.959	9.356	0.251	0.251	0.000	0.000	0.000	0.000
31	C	44	VAL	0	-0.061	-0.017	6.447	0.026	0.026	0.000	0.000	0.000	0.000
32	C	45	SER	0	-0.047	-0.058	8.885	-0.047	-0.047	0.000	0.000	0.000	0.000
33	C	46	GLU	-1	-0.836	-0.956	9.109	-0.592	-0.592	0.000	0.000	0.000	0.000
34	C	47	LEU	0	-0.022	-0.012	9.060	-0.124	-0.124	0.000	0.000	0.000	0.000
35	C	48	GLU	-1	-0.825	-0.889	5.384	-0.774	-0.774	0.000	0.000	0.000	0.000
36	C	49	ALA	0	0.026	0.013	5.008	-0.853	-0.774	-0.001	0.000	-0.077	0.000
37	C	50	LYS	1	0.859	0.921	6.720	0.777	0.777	0.000	0.000	0.000	0.000
38	C	51	ALA	0	0.033	0.021	3.518	-0.281	-0.047	0.012	-0.051	-0.195	0.000
39	C	52	VAL	0	-0.014	0.001	2.550	-2.272	-0.917	0.411	-0.332	-1.434	-0.001
40	C	53	ILE	0	0.001	0.002	4.038	0.168	0.257	0.001	-0.005	-0.084	0.000
41	C	54	GLU	-1	-0.873	-0.929	6.575	-1.163	-1.163	0.000	0.000	0.000	0.000
42	C	55	GLU	-1	-0.902	-0.949	3.097	-8.300	-5.751	0.373	-1.298	-1.624	-0.013
43	C	56	LEU	0	0.000	0.008	5.343	0.496	0.521	-0.001	0.000	-0.023	0.000
44	C	57	GLN	0	-0.033	-0.028	7.782	0.280	0.280	0.000	0.000	0.000	0.000
45	C	58	GLN	0	-0.008	0.006	8.157	0.313	0.313	0.000	0.000	0.000	0.000
46	C	59	ASP	-1	-0.843	-0.907	7.501	-1.183	-1.183	0.000	0.000	0.000	0.000
47	C	60	CYS	0	-0.092	-0.046	10.441	0.236	0.236	0.000	0.000	0.000	0.000
48	C	61	ARG	1	0.913	0.941	11.867	0.873	0.873	0.000	0.000	0.000	0.000
49	C	62	ARG	1	0.928	0.976	12.811	0.399	0.399	0.000	0.000	0.000	0.000
50	C	63	GLU	-1	-0.921	-0.972	16.285	-0.183	-0.183	0.000	0.000	0.000	0.000
51	C	64	GLU	-1	-0.995	-0.986	17.265	-0.104	-0.104	0.000	0.000	0.000	0.000
52	C	65	ARG	1	0.901	0.965	12.493	0.396	0.396	0.000	0.000	0.000	0.000
53	C	66	GLY	0	0.042	0.015	18.012	-0.007	-0.007	0.000	0.000	0.000	0.000
54	C	67	ILE	0	-0.010	-0.011	16.208	0.016	0.016	0.000	0.000	0.000	0.000
55	C	68	GLN	0	-0.030	-0.023	15.534	-0.066	-0.066	0.000	0.000	0.000	0.000
56	C	69	LEU	0	0.010	0.014	10.765	0.020	0.020	0.000	0.000	0.000	0.000
57	C	70	VAL	0	-0.033	-0.018	14.716	-0.044	-0.044	0.000	0.000	0.000	0.000
58	C	71	GLU	-1	-0.925	-0.977	15.357	-0.603	-0.603	0.000	0.000	0.000	0.000
59	C	72	LEU	0	-0.001	0.002	17.364	0.024	0.024	0.000	0.000	0.000	0.000
60	C	73	GLY	0	0.063	0.037	21.016	0.008	0.008	0.000	0.000	0.000	0.000
61	C	74	GLY	0	-0.044	-0.019	19.919	0.020	0.020	0.000	0.000	0.000	0.000
62	C	75	VAL	0	-0.035	-0.008	17.936	-0.020	-0.020	0.000	0.000	0.000	0.000
63	C	76	PHE	0	-0.042	-0.035	13.185	-0.057	-0.057	0.000	0.000	0.000	0.000
64	C	77	LEU	0	0.092	0.038	16.080	0.029	0.029	0.000	0.000	0.000	0.000
65	C	78	LEU	0	-0.025	-0.013	13.700	-0.048	-0.048	0.000	0.000	0.000	0.000
66	C	79	ALA	0	0.064	0.045	17.459	0.047	0.047	0.000	0.000	0.000	0.000
67	C	80	THR	0	-0.004	-0.016	19.708	-0.024	-0.024	0.000	0.000	0.000	0.000
68	C	81	LYS	1	0.873	0.952	17.362	0.340	0.340	0.000	0.000	0.000	0.000
69	C	82	LYS	1	0.951	0.967	22.282	0.256	0.256	0.000	0.000	0.000	0.000
70	C	83	GLU	-1	-0.901	-0.962	23.341	-0.230	-0.230	0.000	0.000	0.000	0.000
71	C	84	HIS	0	0.035	0.023	22.725	0.030	0.030	0.000	0.000	0.000	0.000
72	C	85	ALA	0	0.003	0.003	27.310	0.015	0.015	0.000	0.000	0.000	0.000
73	C	86	PRO	0	-0.050	-0.035	29.561	0.010	0.010	0.000	0.000	0.000	0.000
74	C	87	TYR	0	-0.005	-0.010	29.731	0.015	0.015	0.000	0.000	0.000	0.000
75	C	88	LEU	0	0.030	0.017	26.328	0.008	0.008	0.000	0.000	0.000	0.000
76	C	89	LYS	1	0.975	0.977	30.900	0.124	0.124	0.000	0.000	0.000	0.000
77	C	90	LYS	1	0.911	0.964	34.157	0.072	0.072	0.000	0.000	0.000	0.000
78	C	91	LEU	0	-0.007	0.000	31.519	0.007	0.007	0.000	0.000	0.000	0.000
79	C	92	VAL	0	-0.046	0.000	33.520	0.001	0.001	0.000	0.000	0.000	0.000
80	C	93	GLU	-1	-0.933	-0.946	35.837	-0.044	-0.044	0.000	0.000	0.000	0.000
81	C	94	ALA	0	-0.013	-0.027	37.064	0.000	0.000	0.000	0.000	0.000	0.000
82	C	95	PRO	0	-0.040	-0.013	35.926	-0.005	-0.005	0.000	0.000	0.000	0.000
83	C	96	GLY	0	0.046	0.030	34.915	-0.008	-0.008	0.000	0.000	0.000	0.000
84	C	97	ALA	0	-0.011	-0.014	35.086	0.005	0.005	0.000	0.000	0.000	0.000
85	C	98	SER	0	0.010	0.005	36.816	-0.003	-0.003	0.000	0.000	0.000	0.000
86	C	99	PRO	0	0.043	0.044	37.508	-0.004	-0.004	0.000	0.000	0.000	0.000
87	C	100	LEU	0	-0.005	0.002	36.416	0.007	0.007	0.000	0.000	0.000	0.000
88	C	101	SER	0	0.020	0.015	39.866	0.000	0.000	0.000	0.000	0.000	0.000
89	C	102	GLN	0	0.112	0.039	42.270	-0.003	-0.003	0.000	0.000	0.000	0.000
90	C	103	ALA	0	-0.006	0.002	43.725	-0.002	-0.002	0.000	0.000	0.000	0.000
91	C	104	ALA	0	-0.006	-0.005	40.929	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	105	LEU	0	0.036	0.022	36.961	-0.004	-0.004	0.000	0.000	0.000	0.000
93	C	106	GLU	-1	-0.907	-0.964	39.677	-0.096	-0.096	0.000	0.000	0.000	0.000
94	C	107	THR	0	-0.056	-0.042	41.858	0.000	0.000	0.000	0.000	0.000	0.000
95	C	108	LEU	0	-0.007	0.000	34.717	0.000	0.000	0.000	0.000	0.000	0.000
96	C	109	ALA	0	0.023	0.023	37.036	-0.006	-0.006	0.000	0.000	0.000	0.000
97	C	110	ILE	0	0.000	0.001	37.918	-0.004	-0.004	0.000	0.000	0.000	0.000
98	C	111	ILE	0	-0.030	-0.022	36.902	-0.001	-0.001	0.000	0.000	0.000	0.000
99	C	112	ALA	0	-0.003	0.001	33.738	-0.003	-0.003	0.000	0.000	0.000	0.000
100	C	113	TYR	0	-0.053	-0.043	33.945	-0.005	-0.005	0.000	0.000	0.000	0.000
101	C	114	ARG	1	0.889	0.938	36.458	0.110	0.110	0.000	0.000	0.000	0.000
102	C	115	GLN	0	-0.025	0.054	32.980	0.008	0.008	0.000	0.000	0.000	0.000
103	C	116	PRO	0	-0.017	-0.022	37.208	-0.004	-0.004	0.000	0.000	0.000	0.000
104	C	117	ILE	0	0.028	0.021	39.198	0.003	0.003	0.000	0.000	0.000	0.000
105	C	118	THR	0	-0.024	-0.017	42.393	0.002	0.002	0.000	0.000	0.000	0.000
106	C	119	ARG	1	0.908	0.941	45.518	0.066	0.066	0.000	0.000	0.000	0.000
107	C	120	ALA	0	-0.025	-0.009	47.378	0.000	0.000	0.000	0.000	0.000	0.000
108	C	121	GLU	-1	-0.767	-0.886	45.372	-0.088	-0.088	0.000	0.000	0.000	0.000
109	C	122	ILE	0	0.012	0.006	42.858	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	123	GLU	-1	-0.939	-0.989	46.481	-0.067	-0.067	0.000	0.000	0.000	0.000
111	C	124	GLU	-1	-0.961	-0.960	49.863	-0.067	-0.067	0.000	0.000	0.000	0.000
112	C	125	ILE	0	-0.039	-0.017	44.818	0.000	0.000	0.000	0.000	0.000	0.000
113	C	126	ARG	1	0.877	0.924	45.568	0.082	0.082	0.000	0.000	0.000	0.000
114	C	127	GLY	0	0.060	0.047	49.167	0.002	0.002	0.000	0.000	0.000	0.000
115	C	128	VAL	0	-0.066	-0.038	50.565	0.003	0.003	0.000	0.000	0.000	0.000
116	C	129	LYS	1	0.963	0.975	51.284	0.055	0.055	0.000	0.000	0.000	0.000
117	C	130	SER	0	-0.008	-0.012	46.818	-0.002	-0.002	0.000	0.000	0.000	0.000
118	C	131	ASP	-1	-0.828	-0.910	47.101	-0.069	-0.069	0.000	0.000	0.000	0.000
119	C	132	LYS	1	0.943	0.966	47.309	0.058	0.058	0.000	0.000	0.000	0.000
120	C	133	PRO	0	0.012	0.024	44.001	-0.001	-0.001	0.000	0.000	0.000	0.000
121	C	134	LEU	0	0.064	0.035	42.601	-0.004	-0.004	0.000	0.000	0.000	0.000
122	C	135	GLN	0	-0.013	-0.002	42.440	-0.003	-0.003	0.000	0.000	0.000	0.000
123	C	136	THR	0	-0.039	-0.028	40.971	-0.001	-0.001	0.000	0.000	0.000	0.000
124	C	137	LEU	0	-0.015	-0.014	37.821	-0.003	-0.003	0.000	0.000	0.000	0.000
125	C	138	MET	0	-0.015	0.000	37.839	-0.006	-0.006	0.000	0.000	0.000	0.000
126	C	139	ALA	0	-0.034	-0.010	38.325	-0.002	-0.002	0.000	0.000	0.000	0.000
127	C	140	ARG	1	0.840	0.906	35.914	0.109	0.109	0.000	0.000	0.000	0.000
128	C	141	ALA	0	0.057	0.043	33.376	-0.007	-0.007	0.000	0.000	0.000	0.000
129	C	142	LEU	0	0.032	0.052	32.474	-0.008	-0.008	0.000	0.000	0.000	0.000
130	C	143	ILE	0	-0.022	-0.026	34.025	-0.005	-0.005	0.000	0.000	0.000	0.000
131	C	144	LYS	1	0.960	0.978	31.629	0.149	0.149	0.000	0.000	0.000	0.000
132	C	145	GLU	-1	-0.947	-0.984	37.228	-0.083	-0.083	0.000	0.000	0.000	0.000
133	C	146	VAL	0	-0.048	-0.028	35.527	-0.003	-0.003	0.000	0.000	0.000	0.000
134	C	147	GLY	0	0.041	0.025	38.259	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	148	ARG	1	0.899	0.951	41.417	0.072	0.072	0.000	0.000	0.000	0.000
136	C	149	ALA	0	0.065	0.039	44.827	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	150	GLU	-1	-0.966	-0.988	46.374	-0.070	-0.070	0.000	0.000	0.000	0.000
138	C	151	GLY	0	0.052	0.020	48.881	0.000	0.000	0.000	0.000	0.000	0.000
139	C	152	THR	0	-0.029	-0.024	52.121	0.000	0.000	0.000	0.000	0.000	0.000
140	C	153	GLY	0	0.017	0.008	53.928	0.001	0.001	0.000	0.000	0.000	0.000
141	C	154	ARG	1	0.874	0.946	47.277	0.068	0.068	0.000	0.000	0.000	0.000
142	C	155	PRO	0	0.000	0.017	48.493	0.000	0.000	0.000	0.000	0.000	0.000
143	C	156	ILE	0	0.033	0.000	43.220	-0.001	-0.001	0.000	0.000	0.000	0.000
144	C	157	LEU	0	-0.013	0.001	41.266	0.000	0.000	0.000	0.000	0.000	0.000
145	C	158	TYR	0	-0.039	-0.023	39.814	0.001	0.001	0.000	0.000	0.000	0.000
146	C	159	GLY	0	0.056	0.008	35.880	-0.001	-0.001	0.000	0.000	0.000	0.000
147	C	160	THR	0	-0.027	-0.022	32.182	0.001	0.001	0.000	0.000	0.000	0.000
148	C	161	THR	0	-0.087	-0.066	30.965	-0.004	-0.004	0.000	0.000	0.000	0.000
149	C	162	PRO	0	0.063	0.014	25.458	-0.001	-0.001	0.000	0.000	0.000	0.000
150	C	163	GLU	-1	-0.841	-0.914	26.828	-0.181	-0.181	0.000	0.000	0.000	0.000
151	C	164	PHE	0	-0.060	-0.043	28.866	0.001	0.001	0.000	0.000	0.000	0.000
152	C	165	LEU	0	-0.038	-0.020	24.816	0.001	0.001	0.000	0.000	0.000	0.000
153	C	166	ASP	-1	-0.889	-0.930	24.560	-0.247	-0.247	0.000	0.000	0.000	0.000
154	C	167	TYR	0	0.019	-0.006	25.826	0.008	0.008	0.000	0.000	0.000	0.000
155	C	168	PHE	0	-0.120	-0.066	28.375	0.016	0.016	0.000	0.000	0.000	0.000
156	C	169	GLY	0	-0.022	-0.002	24.757	-0.001	-0.001	0.000	0.000	0.000	0.000
157	C	170	LEU	0	-0.061	-0.021	24.203	-0.015	-0.015	0.000	0.000	0.000	0.000
158	C	171	LYS	1	0.966	0.985	16.683	0.504	0.504	0.000	0.000	0.000	0.000
159	C	172	THR	0	-0.024	-0.019	21.647	0.011	0.011	0.000	0.000	0.000	0.000
160	C	173	LEU	0	0.027	0.000	24.089	0.006	0.006	0.000	0.000	0.000	0.000
161	C	174	GLU	-1	-0.945	-0.981	24.296	-0.277	-0.277	0.000	0.000	0.000	0.000
162	C	175	GLU	-1	-0.893	-0.949	21.926	-0.352	-0.352	0.000	0.000	0.000	0.000
163	C	176	LEU	0	-0.071	-0.015	26.177	0.008	0.008	0.000	0.000	0.000	0.000
164	C	177	PRO	0	0.006	0.010	29.810	0.000	0.000	0.000	0.000	0.000	0.000
165	C	178	PRO	0	0.042	0.028	31.686	0.008	0.008	0.000	0.000	0.000	0.000
166	C	179	LEU	0	-0.015	-0.005	34.261	0.005	0.005	0.000	0.000	0.000	0.000
167	C	180	PRO	0	-0.028	-0.003	37.819	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:14:LEU)