FMO DATABASE

FMODB ID: 8287Y

Calculation Name: 3W6J-C-Xray318

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: 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	169
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1444403.660096
FMO2-HF: Nuclear repulsion	1381719.475546
FMO2-HF: Total energy	-62684.18455
FMO2-MP2: Total energy	-62870.713927

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:13:ACE )

Summations of interaction energy for fragment #1(C:13: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.
-1.35	0.218	0	-0.786	-0.782	-0.001

Interaction energy analysis for fragmet #1(C:13:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.022

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].	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	15	LYS	1	0.948	0.959	3.672	-0.048	1.415	-0.771	-0.692	-0.001
4	C	16	PRO	0	0.021	0.028	4.512	0.062	0.167	-0.015	-0.090	0.000
5	C	17	ALA	0	0.073	0.033	6.730	0.134	0.134	0.000	0.000	0.000
6	C	18	LYS	1	0.867	0.920	7.751	0.671	0.671	0.000	0.000	0.000
7	C	19	ALA	0	-0.001	0.007	9.752	0.126	0.126	0.000	0.000	0.000
8	C	20	ILE	0	0.003	0.007	10.951	0.062	0.062	0.000	0.000	0.000
9	C	21	VAL	0	0.026	0.013	12.754	0.051	0.051	0.000	0.000	0.000
10	C	22	GLU	-1	-0.950	-0.969	14.159	-0.118	-0.118	0.000	0.000	0.000
11	C	23	ALA	0	-0.032	-0.021	15.732	0.035	0.035	0.000	0.000	0.000
12	C	24	LEU	0	-0.017	-0.017	16.754	0.023	0.023	0.000	0.000	0.000
13	C	25	LEU	0	0.011	-0.008	17.998	0.018	0.018	0.000	0.000	0.000
14	C	26	PHE	0	-0.070	-0.025	20.087	0.023	0.023	0.000	0.000	0.000
15	C	27	ALA	0	-0.051	-0.037	21.742	0.014	0.014	0.000	0.000	0.000
16	C	28	ALA	0	-0.018	0.011	23.114	0.008	0.008	0.000	0.000	0.000
17	C	29	GLY	0	-0.006	0.003	24.682	0.009	0.009	0.000	0.000	0.000
18	C	30	ASP	-1	-0.996	-1.009	26.350	-0.087	-0.087	0.000	0.000	0.000
19	C	31	GLU	-1	-0.914	-0.943	28.471	-0.091	-0.091	0.000	0.000	0.000
20	C	32	GLY	0	-0.020	0.000	24.466	-0.006	-0.006	0.000	0.000	0.000
21	C	33	LEU	0	-0.046	-0.027	20.331	-0.004	-0.004	0.000	0.000	0.000
22	C	34	SER	0	0.061	0.030	22.678	-0.011	-0.011	0.000	0.000	0.000
23	C	35	LEU	0	0.021	-0.005	17.230	-0.016	-0.016	0.000	0.000	0.000
24	C	36	SER	0	0.032	0.026	19.166	-0.026	-0.026	0.000	0.000	0.000
25	C	37	GLN	0	0.006	0.008	20.545	-0.012	-0.012	0.000	0.000	0.000
26	C	38	ILE	0	0.003	0.004	15.525	-0.011	-0.011	0.000	0.000	0.000
27	C	39	ALA	0	-0.003	-0.013	15.922	-0.037	-0.037	0.000	0.000	0.000
28	C	40	ALA	0	-0.033	-0.017	16.755	-0.013	-0.013	0.000	0.000	0.000
29	C	41	VAL	0	-0.049	-0.011	16.219	0.012	0.012	0.000	0.000	0.000
30	C	42	LEU	0	-0.075	-0.046	11.454	-0.014	-0.014	0.000	0.000	0.000
31	C	43	GLU	-1	-0.961	-0.957	13.378	-0.264	-0.264	0.000	0.000	0.000
32	C	44	VAL	0	-0.058	-0.017	11.096	-0.045	-0.045	0.000	0.000	0.000
33	C	45	SER	0	-0.050	-0.061	14.242	0.067	0.067	0.000	0.000	0.000
34	C	46	GLU	-1	-0.837	-0.957	15.231	-0.285	-0.285	0.000	0.000	0.000
35	C	47	LEU	0	-0.020	-0.011	15.002	-0.016	-0.016	0.000	0.000	0.000
36	C	48	GLU	-1	-0.824	-0.888	10.718	-0.686	-0.686	0.000	0.000	0.000
37	C	49	ALA	0	0.022	0.011	11.499	-0.125	-0.125	0.000	0.000	0.000
38	C	50	LYS	1	0.864	0.922	13.408	0.283	0.283	0.000	0.000	0.000
39	C	51	ALA	0	0.033	0.022	10.619	0.021	0.021	0.000	0.000	0.000
40	C	52	VAL	0	-0.011	0.002	8.568	-0.062	-0.062	0.000	0.000	0.000
41	C	53	ILE	0	-0.003	-0.001	10.607	0.082	0.082	0.000	0.000	0.000
42	C	54	GLU	-1	-0.873	-0.929	13.636	-0.291	-0.291	0.000	0.000	0.000
43	C	55	GLU	-1	-0.898	-0.947	6.801	-0.930	-0.930	0.000	0.000	0.000
44	C	56	LEU	0	0.000	0.007	11.397	0.098	0.098	0.000	0.000	0.000
45	C	57	GLN	0	-0.035	-0.029	13.101	0.064	0.064	0.000	0.000	0.000
46	C	58	GLN	0	-0.008	0.006	13.372	0.057	0.057	0.000	0.000	0.000
47	C	59	ASP	-1	-0.843	-0.907	11.174	-0.202	-0.202	0.000	0.000	0.000
48	C	60	CYS	0	-0.090	-0.046	14.376	0.049	0.049	0.000	0.000	0.000
49	C	61	ARG	1	0.913	0.941	17.557	0.185	0.185	0.000	0.000	0.000
50	C	62	ARG	1	0.926	0.974	15.084	0.015	0.015	0.000	0.000	0.000
51	C	63	GLU	-1	-0.918	-0.970	19.716	-0.023	-0.023	0.000	0.000	0.000
52	C	64	GLU	-1	-0.997	-0.986	19.473	0.016	0.016	0.000	0.000	0.000
53	C	65	ARG	1	0.901	0.965	16.058	0.095	0.095	0.000	0.000	0.000
54	C	66	GLY	0	0.042	0.015	21.413	-0.002	-0.002	0.000	0.000	0.000
55	C	67	ILE	0	-0.012	-0.011	20.166	0.003	0.003	0.000	0.000	0.000
56	C	68	GLN	0	-0.031	-0.024	20.638	-0.008	-0.008	0.000	0.000	0.000
57	C	69	LEU	0	0.016	0.015	16.696	0.000	0.000	0.000	0.000	0.000
58	C	70	VAL	0	-0.035	-0.018	20.470	-0.003	-0.003	0.000	0.000	0.000
59	C	71	GLU	-1	-0.926	-0.978	22.513	-0.198	-0.198	0.000	0.000	0.000
60	C	72	LEU	0	0.001	0.003	24.203	0.011	0.011	0.000	0.000	0.000
61	C	73	GLY	0	0.062	0.037	27.806	-0.001	-0.001	0.000	0.000	0.000
62	C	74	GLY	0	-0.043	-0.019	26.922	0.003	0.003	0.000	0.000	0.000
63	C	75	VAL	0	-0.037	-0.009	24.429	-0.014	-0.014	0.000	0.000	0.000
64	C	76	PHE	0	-0.047	-0.036	20.286	-0.007	-0.007	0.000	0.000	0.000
65	C	77	LEU	0	0.097	0.040	22.393	0.001	0.001	0.000	0.000	0.000
66	C	78	LEU	0	-0.027	-0.013	18.895	-0.003	-0.003	0.000	0.000	0.000
67	C	79	ALA	0	0.064	0.044	22.893	0.012	0.012	0.000	0.000	0.000
68	C	80	THR	0	-0.003	-0.016	24.686	-0.003	-0.003	0.000	0.000	0.000
69	C	81	LYS	1	0.869	0.951	21.585	0.070	0.070	0.000	0.000	0.000
70	C	82	LYS	1	0.955	0.968	27.238	0.060	0.060	0.000	0.000	0.000
71	C	83	GLU	-1	-0.902	-0.962	27.924	-0.052	-0.052	0.000	0.000	0.000
72	C	84	HIS	0	0.035	0.022	26.601	0.007	0.007	0.000	0.000	0.000
73	C	85	ALA	0	0.004	0.003	31.610	0.003	0.003	0.000	0.000	0.000
74	C	86	PRO	0	-0.051	-0.035	34.240	0.002	0.002	0.000	0.000	0.000
75	C	87	TYR	0	-0.006	-0.010	33.602	0.004	0.004	0.000	0.000	0.000
76	C	88	LEU	0	0.032	0.017	30.632	0.001	0.001	0.000	0.000	0.000
77	C	89	LYS	1	0.975	0.977	35.022	0.037	0.037	0.000	0.000	0.000
78	C	90	LYS	1	0.908	0.963	38.537	0.018	0.018	0.000	0.000	0.000
79	C	91	LEU	0	-0.006	0.001	35.212	0.002	0.002	0.000	0.000	0.000
80	C	92	VAL	0	-0.045	0.000	38.157	-0.001	-0.001	0.000	0.000	0.000
81	C	93	GLU	-1	-0.934	-0.947	40.277	-0.023	-0.023	0.000	0.000	0.000
82	C	94	ALA	0	-0.013	-0.027	41.972	0.001	0.001	0.000	0.000	0.000
83	C	95	PRO	0	-0.041	-0.014	40.946	-0.002	-0.002	0.000	0.000	0.000
84	C	96	GLY	0	0.047	0.030	40.400	-0.003	-0.003	0.000	0.000	0.000
85	C	97	ALA	0	-0.012	-0.014	40.770	0.002	0.002	0.000	0.000	0.000
86	C	98	SER	0	0.010	0.004	42.515	0.000	0.000	0.000	0.000	0.000
87	C	99	PRO	0	0.045	0.045	43.485	-0.002	-0.002	0.000	0.000	0.000
88	C	100	LEU	0	-0.007	0.002	42.994	0.002	0.002	0.000	0.000	0.000
89	C	101	SER	0	0.021	0.015	46.139	0.001	0.001	0.000	0.000	0.000
90	C	102	GLN	0	0.114	0.040	48.662	-0.001	-0.001	0.000	0.000	0.000
91	C	103	ALA	0	-0.006	0.002	50.418	-0.001	-0.001	0.000	0.000	0.000
92	C	104	ALA	0	-0.010	-0.007	47.576	-0.001	-0.001	0.000	0.000	0.000
93	C	105	LEU	0	0.041	0.025	43.544	-0.002	-0.002	0.000	0.000	0.000
94	C	106	GLU	-1	-0.907	-0.964	46.577	-0.034	-0.034	0.000	0.000	0.000
95	C	107	THR	0	-0.056	-0.043	48.871	0.000	0.000	0.000	0.000	0.000
96	C	108	LEU	0	-0.007	0.000	41.596	-0.001	-0.001	0.000	0.000	0.000
97	C	109	ALA	0	0.024	0.023	44.147	-0.002	-0.002	0.000	0.000	0.000
98	C	110	ILE	0	0.000	0.002	45.158	-0.001	-0.001	0.000	0.000	0.000
99	C	111	ILE	0	-0.027	-0.021	44.100	-0.001	-0.001	0.000	0.000	0.000
100	C	112	ALA	0	-0.008	-0.001	41.001	-0.002	-0.002	0.000	0.000	0.000
101	C	113	TYR	0	-0.053	-0.042	41.023	-0.002	-0.002	0.000	0.000	0.000
102	C	114	ARG	1	0.888	0.938	43.843	0.041	0.041	0.000	0.000	0.000
103	C	115	GLN	0	-0.024	0.054	40.268	0.001	0.001	0.000	0.000	0.000
104	C	116	PRO	0	-0.015	-0.021	44.499	-0.001	-0.001	0.000	0.000	0.000
105	C	117	ILE	0	0.030	0.021	46.472	0.002	0.002	0.000	0.000	0.000
106	C	118	THR	0	-0.027	-0.018	49.678	0.000	0.000	0.000	0.000	0.000
107	C	119	ARG	1	0.906	0.940	52.720	0.031	0.031	0.000	0.000	0.000
108	C	120	ALA	0	-0.023	-0.007	54.506	0.001	0.001	0.000	0.000	0.000
109	C	121	GLU	-1	-0.768	-0.887	52.701	-0.037	-0.037	0.000	0.000	0.000
110	C	122	ILE	0	0.012	0.006	50.038	0.000	0.000	0.000	0.000	0.000
111	C	123	GLU	-1	-0.940	-0.989	53.726	-0.029	-0.029	0.000	0.000	0.000
112	C	124	GLU	-1	-0.961	-0.960	57.206	-0.026	-0.026	0.000	0.000	0.000
113	C	125	ILE	0	-0.037	-0.015	52.159	0.000	0.000	0.000	0.000	0.000
114	C	126	ARG	1	0.878	0.924	52.648	0.033	0.033	0.000	0.000	0.000
115	C	127	GLY	0	0.059	0.047	56.305	0.001	0.001	0.000	0.000	0.000
116	C	128	VAL	0	-0.067	-0.040	57.569	0.001	0.001	0.000	0.000	0.000
117	C	129	LYS	1	0.966	0.976	58.358	0.024	0.024	0.000	0.000	0.000
118	C	130	SER	0	-0.010	-0.012	53.814	0.000	0.000	0.000	0.000	0.000
119	C	131	ASP	-1	-0.828	-0.910	53.989	-0.032	-0.032	0.000	0.000	0.000
120	C	132	LYS	1	0.941	0.965	54.000	0.025	0.025	0.000	0.000	0.000
121	C	133	PRO	0	0.007	0.021	50.827	-0.001	-0.001	0.000	0.000	0.000
122	C	134	LEU	0	0.068	0.037	49.551	-0.002	-0.002	0.000	0.000	0.000
123	C	135	GLN	0	-0.009	0.000	49.109	-0.001	-0.001	0.000	0.000	0.000
124	C	136	THR	0	-0.042	-0.029	47.449	-0.001	-0.001	0.000	0.000	0.000
125	C	137	LEU	0	-0.013	-0.014	44.576	-0.001	-0.001	0.000	0.000	0.000
126	C	138	MET	0	-0.017	0.000	44.373	-0.003	-0.003	0.000	0.000	0.000
127	C	139	ALA	0	-0.032	-0.009	44.664	-0.002	-0.002	0.000	0.000	0.000
128	C	140	ARG	1	0.836	0.905	42.187	0.045	0.045	0.000	0.000	0.000
129	C	141	ALA	0	0.058	0.043	39.614	-0.003	-0.003	0.000	0.000	0.000
130	C	142	LEU	0	0.034	0.054	39.061	-0.003	-0.003	0.000	0.000	0.000
131	C	143	ILE	0	-0.026	-0.028	40.902	-0.001	-0.001	0.000	0.000	0.000
132	C	144	LYS	1	0.962	0.977	38.340	0.070	0.070	0.000	0.000	0.000
133	C	145	GLU	-1	-0.948	-0.984	43.985	-0.042	-0.042	0.000	0.000	0.000
134	C	146	VAL	0	-0.046	-0.027	42.542	-0.002	-0.002	0.000	0.000	0.000
135	C	147	GLY	0	0.039	0.024	45.177	0.000	0.000	0.000	0.000	0.000
136	C	148	ARG	1	0.901	0.952	48.290	0.039	0.039	0.000	0.000	0.000
137	C	149	ALA	0	0.065	0.038	51.814	-0.001	-0.001	0.000	0.000	0.000
138	C	150	GLU	-1	-0.965	-0.986	53.399	-0.037	-0.037	0.000	0.000	0.000
139	C	151	GLY	0	0.053	0.019	55.928	0.001	0.001	0.000	0.000	0.000
140	C	152	THR	0	-0.030	-0.024	59.232	0.000	0.000	0.000	0.000	0.000
141	C	153	GLY	0	0.017	0.008	60.973	0.000	0.000	0.000	0.000	0.000
142	C	154	ARG	1	0.872	0.945	54.015	0.035	0.035	0.000	0.000	0.000
143	C	155	PRO	0	-0.001	0.017	55.637	0.000	0.000	0.000	0.000	0.000
144	C	156	ILE	0	0.034	0.000	50.107	-0.001	-0.001	0.000	0.000	0.000
145	C	157	LEU	0	-0.017	0.000	48.415	0.001	0.001	0.000	0.000	0.000
146	C	158	TYR	0	-0.034	-0.021	46.833	0.000	0.000	0.000	0.000	0.000
147	C	159	GLY	0	0.061	0.009	43.008	0.000	0.000	0.000	0.000	0.000
148	C	160	THR	0	-0.028	-0.023	39.272	0.000	0.000	0.000	0.000	0.000
149	C	161	THR	0	-0.089	-0.067	37.734	-0.003	-0.003	0.000	0.000	0.000
150	C	162	PRO	0	0.058	0.012	32.214	0.001	0.001	0.000	0.000	0.000
151	C	163	GLU	-1	-0.841	-0.913	33.601	-0.075	-0.075	0.000	0.000	0.000
152	C	164	PHE	0	-0.058	-0.042	35.422	0.002	0.002	0.000	0.000	0.000
153	C	165	LEU	0	-0.045	-0.022	32.006	0.002	0.002	0.000	0.000	0.000
154	C	166	ASP	-1	-0.882	-0.927	30.765	-0.093	-0.093	0.000	0.000	0.000
155	C	167	TYR	0	0.019	-0.006	32.426	0.006	0.006	0.000	0.000	0.000
156	C	168	PHE	0	-0.122	-0.067	35.067	0.007	0.007	0.000	0.000	0.000
157	C	169	GLY	0	-0.021	-0.001	31.241	0.001	0.001	0.000	0.000	0.000
158	C	170	LEU	0	-0.062	-0.021	30.894	-0.003	-0.003	0.000	0.000	0.000
159	C	171	LYS	1	0.964	0.984	23.887	0.146	0.146	0.000	0.000	0.000
160	C	172	THR	0	-0.024	-0.019	28.841	-0.001	-0.001	0.000	0.000	0.000
161	C	173	LEU	0	0.029	0.000	31.443	0.004	0.004	0.000	0.000	0.000
162	C	174	GLU	-1	-0.947	-0.980	31.735	-0.098	-0.098	0.000	0.000	0.000
163	C	175	GLU	-1	-0.893	-0.949	29.074	-0.107	-0.107	0.000	0.000	0.000
164	C	176	LEU	0	-0.070	-0.015	33.363	0.004	0.004	0.000	0.000	0.000
165	C	177	PRO	0	0.004	0.009	36.958	0.001	0.001	0.000	0.000	0.000
166	C	178	PRO	0	0.043	0.028	38.551	0.001	0.001	0.000	0.000	0.000
167	C	179	LEU	0	-0.015	-0.010	41.287	0.002	0.002	0.000	0.000	0.000
168	C	180	PRO	0	-0.035	-0.020	44.896	0.001	0.001	0.000	0.000	0.000
169	C	181	NME	0	0.005	0.021	47.358	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:13:ACE )