FMO DATABASE

FMODB ID: N1V8Q

Calculation Name: 3W6J-B-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3W6J

Chain ID: B

ChEMBL ID:

UniProt ID: A0A0E0

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	170
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1408410.228955
FMO2-HF: Nuclear repulsion	1345011.382322
FMO2-HF: Total energy	-63398.846633
FMO2-MP2: Total energy	-63587.532156

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(B:14:ACE )

Summations of interaction energy for fragment #1(B:14:ACE )

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.
0.158	0.97	-0.005	-0.305	-0.502	0

Interaction energy analysis for fragmet #1(B:14:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.004

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].
3	B	16	PRO	0	0.041	0.041	3.872	0.900	1.638	-0.005	-0.294	-0.439
4	B	17	ALA	0	0.073	0.033	6.663	0.268	0.268	0.000	0.000	0.000
5	B	18	LYS	1	0.836	0.896	4.361	0.479	0.553	0.000	-0.011	-0.063
6	B	19	ALA	0	0.015	0.009	7.023	0.202	0.202	0.000	0.000	0.000
7	B	20	ILE	0	0.013	0.016	8.714	0.092	0.092	0.000	0.000	0.000
8	B	21	VAL	0	0.028	0.007	11.265	0.067	0.067	0.000	0.000	0.000
9	B	22	GLU	-1	-0.899	-0.952	10.329	0.171	0.171	0.000	0.000	0.000
10	B	23	ALA	0	-0.011	-0.008	12.767	0.035	0.035	0.000	0.000	0.000
11	B	24	LEU	0	-0.036	-0.014	14.764	0.017	0.017	0.000	0.000	0.000
12	B	25	LEU	0	0.003	-0.012	15.109	0.017	0.017	0.000	0.000	0.000
13	B	26	PHE	0	-0.055	-0.023	16.619	0.019	0.019	0.000	0.000	0.000
14	B	27	ALA	0	-0.030	-0.014	18.284	0.008	0.008	0.000	0.000	0.000
15	B	28	ALA	0	-0.034	0.001	20.476	0.003	0.003	0.000	0.000	0.000
16	B	29	GLY	0	0.007	0.010	21.600	0.004	0.004	0.000	0.000	0.000
17	B	30	ASP	-1	-0.977	-1.008	23.325	-0.011	-0.011	0.000	0.000	0.000
18	B	31	GLU	-1	-0.969	-0.966	25.918	-0.035	-0.035	0.000	0.000	0.000
19	B	32	GLY	0	-0.038	-0.011	22.328	-0.005	-0.005	0.000	0.000	0.000
20	B	33	LEU	0	-0.022	-0.024	19.139	-0.005	-0.005	0.000	0.000	0.000
21	B	34	SER	0	0.021	0.004	22.163	-0.005	-0.005	0.000	0.000	0.000
22	B	35	LEU	0	-0.023	-0.019	18.720	-0.009	-0.009	0.000	0.000	0.000
23	B	36	SER	0	0.018	0.014	20.712	-0.013	-0.013	0.000	0.000	0.000
24	B	37	GLN	0	0.015	0.021	22.347	-0.006	-0.006	0.000	0.000	0.000
25	B	38	ILE	0	0.022	0.016	15.967	-0.011	-0.011	0.000	0.000	0.000
26	B	39	ALA	0	-0.009	-0.014	17.858	-0.026	-0.026	0.000	0.000	0.000
27	B	40	ALA	0	-0.008	-0.001	19.044	-0.010	-0.010	0.000	0.000	0.000
28	B	41	VAL	0	-0.055	-0.026	17.193	0.001	0.001	0.000	0.000	0.000
29	B	42	LEU	0	-0.081	-0.048	12.840	-0.019	-0.019	0.000	0.000	0.000
30	B	43	GLU	-1	-0.950	-0.951	16.384	-0.232	-0.232	0.000	0.000	0.000
31	B	44	VAL	0	-0.031	-0.005	14.769	-0.022	-0.022	0.000	0.000	0.000
32	B	45	SER	0	0.004	0.009	18.132	0.035	0.035	0.000	0.000	0.000
33	B	46	GLU	-1	-0.791	-0.936	18.428	-0.169	-0.169	0.000	0.000	0.000
34	B	47	LEU	0	-0.044	-0.017	18.987	-0.005	-0.005	0.000	0.000	0.000
35	B	48	GLU	-1	-0.921	-0.976	14.124	-0.463	-0.463	0.000	0.000	0.000
36	B	49	ALA	0	0.021	0.005	14.268	-0.057	-0.057	0.000	0.000	0.000
37	B	50	LYS	1	0.913	0.956	14.333	0.122	0.122	0.000	0.000	0.000
38	B	51	ALA	0	0.038	0.036	12.947	0.010	0.010	0.000	0.000	0.000
39	B	52	VAL	0	-0.005	0.002	9.280	-0.030	-0.030	0.000	0.000	0.000
40	B	53	ILE	0	-0.007	-0.006	10.887	0.031	0.031	0.000	0.000	0.000
41	B	54	GLU	-1	-0.915	-0.954	13.403	-0.158	-0.158	0.000	0.000	0.000
42	B	55	GLU	-1	-0.868	-0.935	5.749	-1.161	-1.161	0.000	0.000	0.000
43	B	56	LEU	0	0.009	0.002	9.575	0.087	0.087	0.000	0.000	0.000
44	B	57	GLN	0	-0.066	-0.039	10.447	0.076	0.076	0.000	0.000	0.000
45	B	58	GLN	0	-0.008	0.020	11.504	0.032	0.032	0.000	0.000	0.000
46	B	59	ASP	-1	-0.781	-0.885	7.518	0.067	0.067	0.000	0.000	0.000
47	B	60	CYS	0	-0.138	-0.055	10.814	0.065	0.065	0.000	0.000	0.000
48	B	61	ARG	1	0.874	0.897	13.895	0.020	0.020	0.000	0.000	0.000
49	B	62	ARG	1	0.929	0.978	11.498	-0.273	-0.273	0.000	0.000	0.000
50	B	63	GLU	-1	-0.919	-0.972	15.338	0.121	0.121	0.000	0.000	0.000
51	B	64	GLU	-1	-0.962	-0.969	12.539	0.350	0.350	0.000	0.000	0.000
52	B	65	ARG	1	0.860	0.949	10.984	-0.175	-0.175	0.000	0.000	0.000
53	B	66	GLY	0	0.053	0.024	16.246	-0.019	-0.019	0.000	0.000	0.000
54	B	67	ILE	0	-0.018	-0.012	15.930	-0.012	-0.012	0.000	0.000	0.000
55	B	68	GLN	0	-0.015	-0.022	16.903	0.010	0.010	0.000	0.000	0.000
56	B	69	LEU	0	0.049	0.031	14.085	-0.002	-0.002	0.000	0.000	0.000
57	B	70	VAL	0	-0.054	-0.022	17.660	-0.001	-0.001	0.000	0.000	0.000
58	B	71	GLU	-1	-0.863	-0.937	21.018	-0.110	-0.110	0.000	0.000	0.000
59	B	72	LEU	0	-0.084	-0.060	22.753	0.009	0.009	0.000	0.000	0.000
60	B	73	GLY	0	0.021	0.015	26.403	0.003	0.003	0.000	0.000	0.000
61	B	74	GLY	0	0.002	0.005	25.300	0.000	0.000	0.000	0.000	0.000
62	B	75	VAL	0	-0.009	0.009	24.295	-0.009	-0.009	0.000	0.000	0.000
63	B	76	PHE	0	-0.003	-0.011	18.930	-0.001	-0.001	0.000	0.000	0.000
64	B	77	LEU	0	0.062	0.028	20.581	0.001	0.001	0.000	0.000	0.000
65	B	78	LEU	0	-0.004	-0.004	15.395	0.001	0.001	0.000	0.000	0.000
66	B	79	ALA	0	0.047	0.029	19.415	0.003	0.003	0.000	0.000	0.000
67	B	80	THR	0	0.000	-0.004	20.889	0.007	0.007	0.000	0.000	0.000
68	B	81	LYS	1	0.883	0.964	17.278	-0.089	-0.089	0.000	0.000	0.000
69	B	82	LYS	1	0.971	0.962	23.348	0.000	0.000	0.000	0.000	0.000
70	B	83	GLU	-1	-0.886	-0.944	22.693	0.060	0.060	0.000	0.000	0.000
71	B	84	HIS	0	0.011	0.007	21.617	-0.003	-0.003	0.000	0.000	0.000
72	B	85	ALA	0	0.019	0.005	26.730	-0.001	-0.001	0.000	0.000	0.000
73	B	86	PRO	0	-0.046	-0.028	29.714	-0.002	-0.002	0.000	0.000	0.000
74	B	87	TYR	0	0.035	0.003	28.048	-0.001	-0.001	0.000	0.000	0.000
75	B	88	LEU	0	0.054	0.032	27.222	0.000	0.000	0.000	0.000	0.000
76	B	89	LYS	1	0.942	0.979	30.683	-0.026	-0.026	0.000	0.000	0.000
77	B	90	LYS	1	0.939	0.966	32.528	-0.047	-0.047	0.000	0.000	0.000
78	B	91	LEU	0	-0.023	0.004	29.462	-0.001	-0.001	0.000	0.000	0.000
79	B	92	VAL	0	-0.025	-0.033	33.096	-0.001	-0.001	0.000	0.000	0.000
80	B	93	GLU	-1	-0.978	-0.983	35.697	0.023	0.023	0.000	0.000	0.000
81	B	94	ALA	0	-0.031	-0.017	36.428	-0.001	-0.001	0.000	0.000	0.000
82	B	95	PRO	0	-0.017	0.002	37.911	0.000	0.000	0.000	0.000	0.000
83	B	96	GLY	0	0.034	0.004	38.159	0.002	0.002	0.000	0.000	0.000
84	B	97	ALA	0	-0.028	-0.001	35.606	-0.002	-0.002	0.000	0.000	0.000
85	B	98	SER	0	0.023	0.025	34.050	0.001	0.001	0.000	0.000	0.000
86	B	99	PRO	0	0.062	0.012	30.659	-0.002	-0.002	0.000	0.000	0.000
87	B	100	LEU	0	-0.002	0.009	33.242	-0.003	-0.003	0.000	0.000	0.000
88	B	101	SER	0	-0.022	-0.018	36.662	-0.002	-0.002	0.000	0.000	0.000
89	B	102	GLN	0	0.051	0.007	34.362	-0.002	-0.002	0.000	0.000	0.000
90	B	103	ALA	0	0.075	0.055	36.017	-0.002	-0.002	0.000	0.000	0.000
91	B	104	ALA	0	-0.023	0.036	37.507	-0.002	-0.002	0.000	0.000	0.000
92	B	105	LEU	0	0.008	0.004	38.887	-0.002	-0.002	0.000	0.000	0.000
93	B	106	GLU	-1	-0.866	-0.917	35.174	0.003	0.003	0.000	0.000	0.000
94	B	107	THR	0	-0.057	-0.094	39.430	-0.002	-0.002	0.000	0.000	0.000
95	B	108	LEU	0	-0.026	-0.023	41.957	-0.001	-0.001	0.000	0.000	0.000
96	B	109	ALA	0	0.002	0.007	41.988	-0.001	-0.001	0.000	0.000	0.000
97	B	110	ILE	0	0.014	0.002	39.694	-0.001	-0.001	0.000	0.000	0.000
98	B	111	ILE	0	-0.029	-0.009	44.094	-0.001	-0.001	0.000	0.000	0.000
99	B	112	ALA	0	-0.005	-0.001	47.435	-0.001	-0.001	0.000	0.000	0.000
100	B	113	TYR	0	-0.031	-0.025	45.954	0.000	0.000	0.000	0.000	0.000
101	B	114	ARG	1	0.876	0.936	44.790	0.005	0.005	0.000	0.000	0.000
102	B	115	GLN	0	-0.018	0.027	48.836	-0.001	-0.001	0.000	0.000	0.000
103	B	116	PRO	0	-0.046	-0.036	51.434	0.000	0.000	0.000	0.000	0.000
104	B	117	ILE	0	0.073	0.038	45.542	-0.001	-0.001	0.000	0.000	0.000
105	B	118	THR	0	-0.041	-0.027	48.299	0.000	0.000	0.000	0.000	0.000
106	B	119	ARG	1	0.938	0.955	43.656	0.006	0.006	0.000	0.000	0.000
107	B	120	ALA	0	-0.026	-0.005	43.875	-0.001	-0.001	0.000	0.000	0.000
108	B	121	GLU	-1	-0.798	-0.910	43.541	-0.008	-0.008	0.000	0.000	0.000
109	B	122	ILE	0	-0.009	-0.006	41.476	0.000	0.000	0.000	0.000	0.000
110	B	123	GLU	-1	-0.927	-0.971	39.438	-0.007	-0.007	0.000	0.000	0.000
111	B	124	GLU	-1	-0.933	-0.949	38.452	-0.020	-0.020	0.000	0.000	0.000
112	B	125	ILE	0	-0.041	-0.011	38.372	-0.001	-0.001	0.000	0.000	0.000
113	B	126	ARG	1	0.828	0.888	35.524	-0.001	-0.001	0.000	0.000	0.000
114	B	127	GLY	0	0.067	0.061	34.376	0.000	0.000	0.000	0.000	0.000
115	B	128	VAL	0	-0.007	-0.021	32.684	0.000	0.000	0.000	0.000	0.000
116	B	129	LYS	1	0.953	0.977	35.264	0.015	0.015	0.000	0.000	0.000
117	B	130	SER	0	-0.016	-0.004	38.141	0.003	0.003	0.000	0.000	0.000
118	B	131	ASP	-1	-0.937	-0.977	40.369	0.000	0.000	0.000	0.000	0.000
119	B	132	LYS	1	0.982	0.997	39.886	-0.008	-0.008	0.000	0.000	0.000
120	B	133	PRO	0	-0.027	-0.024	39.509	0.001	0.001	0.000	0.000	0.000
121	B	134	LEU	0	0.098	0.045	42.260	0.001	0.001	0.000	0.000	0.000
122	B	135	GLN	0	0.022	0.021	45.310	0.000	0.000	0.000	0.000	0.000
123	B	136	THR	0	-0.070	-0.044	43.385	0.001	0.001	0.000	0.000	0.000
124	B	137	LEU	0	-0.024	-0.003	44.552	0.001	0.001	0.000	0.000	0.000
125	B	138	MET	0	-0.020	0.003	47.636	0.000	0.000	0.000	0.000	0.000
126	B	139	ALA	0	-0.024	-0.003	49.177	0.000	0.000	0.000	0.000	0.000
127	B	140	ARG	1	0.926	0.961	45.796	-0.014	-0.014	0.000	0.000	0.000
128	B	141	ALA	0	0.002	0.013	50.768	0.000	0.000	0.000	0.000	0.000
129	B	142	LEU	0	-0.006	0.006	48.136	0.000	0.000	0.000	0.000	0.000
130	B	143	ILE	0	-0.005	-0.010	48.954	-0.001	-0.001	0.000	0.000	0.000
131	B	144	LYS	1	0.940	0.947	51.689	-0.002	-0.002	0.000	0.000	0.000
132	B	145	GLU	-1	-0.967	-0.973	53.540	-0.002	-0.002	0.000	0.000	0.000
133	B	146	VAL	0	-0.030	-0.004	55.376	0.001	0.001	0.000	0.000	0.000
134	B	147	GLY	0	0.022	0.015	56.628	0.000	0.000	0.000	0.000	0.000
135	B	148	ARG	1	0.870	0.914	55.194	0.004	0.004	0.000	0.000	0.000
136	B	149	ALA	0	0.015	0.009	54.300	0.000	0.000	0.000	0.000	0.000
137	B	150	GLU	-1	-0.995	-0.978	56.428	-0.006	-0.006	0.000	0.000	0.000
138	B	151	GLY	0	0.113	0.037	57.515	0.000	0.000	0.000	0.000	0.000
139	B	152	THR	0	0.002	-0.006	52.147	0.001	0.001	0.000	0.000	0.000
140	B	153	GLY	0	0.045	0.035	53.009	0.000	0.000	0.000	0.000	0.000
141	B	154	ARG	1	0.868	0.942	54.268	0.006	0.006	0.000	0.000	0.000
142	B	155	PRO	0	0.003	0.038	51.348	0.001	0.001	0.000	0.000	0.000
143	B	156	ILE	0	0.010	-0.018	50.842	0.000	0.000	0.000	0.000	0.000
144	B	157	LEU	0	0.034	0.013	51.540	0.000	0.000	0.000	0.000	0.000
145	B	158	TYR	0	-0.015	-0.030	49.573	0.001	0.001	0.000	0.000	0.000
146	B	159	GLY	0	0.065	0.010	51.833	-0.001	-0.001	0.000	0.000	0.000
147	B	160	THR	0	0.001	0.030	50.677	0.001	0.001	0.000	0.000	0.000
148	B	161	THR	0	-0.029	-0.006	53.159	0.000	0.000	0.000	0.000	0.000
149	B	162	PRO	0	0.054	0.000	55.670	0.000	0.000	0.000	0.000	0.000
150	B	163	GLU	-1	-0.913	-0.952	55.871	0.006	0.006	0.000	0.000	0.000
151	B	164	PHE	0	-0.032	-0.029	48.846	0.001	0.001	0.000	0.000	0.000
152	B	165	LEU	0	-0.029	-0.013	52.991	0.001	0.001	0.000	0.000	0.000
153	B	166	ASP	-1	-0.872	-0.926	55.320	0.008	0.008	0.000	0.000	0.000
154	B	167	TYR	0	-0.091	-0.029	47.116	0.001	0.001	0.000	0.000	0.000
155	B	168	PHE	0	-0.031	-0.021	46.569	0.001	0.001	0.000	0.000	0.000
156	B	169	GLY	0	-0.030	-0.007	51.610	0.000	0.000	0.000	0.000	0.000
157	B	170	LEU	0	-0.062	-0.028	51.427	0.000	0.000	0.000	0.000	0.000
158	B	171	LYS	1	0.899	0.956	55.508	-0.008	-0.008	0.000	0.000	0.000
159	B	172	THR	0	-0.059	-0.061	58.057	-0.001	-0.001	0.000	0.000	0.000
160	B	173	LEU	0	0.012	-0.017	54.681	0.000	0.000	0.000	0.000	0.000
161	B	174	GLU	-1	-0.911	-0.957	54.240	0.001	0.001	0.000	0.000	0.000
162	B	175	GLU	-1	-0.898	-0.915	54.848	0.006	0.006	0.000	0.000	0.000
163	B	176	LEU	0	0.005	0.014	49.035	0.001	0.001	0.000	0.000	0.000
164	B	177	PRO	0	-0.034	-0.020	46.984	-0.001	-0.001	0.000	0.000	0.000
165	B	178	PRO	0	0.059	0.035	47.874	0.000	0.000	0.000	0.000	0.000
166	B	179	LEU	0	0.000	-0.010	43.890	0.000	0.000	0.000	0.000	0.000
167	B	180	PRO	0	-0.049	-0.025	44.640	-0.001	-0.001	0.000	0.000	0.000
168	B	181	GLU	-1	-0.935	-0.967	39.803	-0.002	-0.002	0.000	0.000	0.000
169	B	182	TRP	0	-0.038	-0.008	41.123	-0.001	-0.001	0.000	0.000	0.000
170	B	183	NME	0	-0.012	0.002	44.085	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:14:ACE )