FMO DATABASE

FMODB ID: 523LZ

Calculation Name: 3W6J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3W6J

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0E0

Base Structure: X-ray

Registration Date: 2023-06-21

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	150
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1251816.11375
FMO2-HF: Nuclear repulsion	1190072.95599
FMO2-HF: Total energy	-61743.15776
FMO2-MP2: Total energy	-61921.547272

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-13.818	-8.885	7.36	-3.868	-8.426	-0.006

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	VAL	0	-0.071	-0.033	1.926	-1.582	1.425	3.109	-2.336	-3.780	0.002
4	A	4	GLN	0	0.026	0.011	2.585	-2.810	-2.005	1.425	-0.831	-1.400	-0.012
5	A	5	LEU	0	-0.020	-0.015	2.508	-0.938	-0.706	2.805	-0.535	-2.502	0.004
6	A	6	PRO	0	0.000	-0.001	5.822	-1.004	-0.987	-0.001	-0.009	-0.006	0.000
7	A	7	TYR	0	0.023	0.001	5.639	0.199	0.199	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.033	-0.013	11.062	-0.115	-0.115	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.020	0.001	13.857	-0.070	-0.070	0.000	0.000	0.000	0.000
10	A	10	LYS	1	1.016	1.007	13.025	0.259	0.259	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.061	0.020	12.226	0.045	0.045	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.939	-0.968	14.473	-0.138	-0.138	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.081	-0.035	17.420	0.015	0.015	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.061	-0.025	14.021	0.044	0.044	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.923	-0.973	18.880	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.003	-0.007	19.128	0.010	0.010	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.009	-0.018	16.674	0.026	0.026	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.011	-0.010	17.476	0.036	0.036	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.784	-0.868	19.567	0.176	0.176	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.012	0.019	11.844	0.027	0.027	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.010	-0.029	14.630	0.057	0.057	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.016	-0.011	16.556	0.032	0.032	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.001	0.009	14.104	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.014	-0.010	10.908	0.042	0.042	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.018	-0.021	14.871	0.036	0.036	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.028	-0.003	17.974	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.895	0.958	12.888	-0.756	-0.756	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.054	-0.047	9.803	0.055	0.055	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.944	-0.961	16.367	0.413	0.413	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.077	-0.020	16.223	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.829	-0.923	19.875	0.255	0.255	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.059	-0.043	22.523	0.007	0.007	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.048	-0.041	23.548	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.933	-0.954	24.411	0.317	0.317	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.006	0.010	18.563	0.034	0.034	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.033	0.027	17.153	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.015	-0.005	16.482	0.068	0.068	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.002	0.001	14.570	0.041	0.041	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.046	0.028	12.483	0.134	0.134	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.038	0.021	11.444	0.113	0.113	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.017	-0.024	11.413	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.931	-0.969	7.285	1.741	1.741	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.037	-0.019	6.914	0.279	0.279	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.048	-0.046	7.800	-0.068	-0.068	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.017	-0.015	7.156	-0.196	-0.196	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.037	0.030	3.207	-0.465	-0.162	0.026	-0.072	-0.256	0.000
47	A	47	TYR	0	-0.031	-0.022	4.246	-0.566	-0.466	-0.001	-0.009	-0.090	0.000
48	A	48	ILE	0	-0.005	-0.004	6.890	-0.273	-0.273	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.018	-0.010	4.218	-0.057	0.139	0.000	-0.013	-0.184	0.000
50	A	50	ALA	0	0.039	0.025	4.264	-0.674	-0.552	-0.001	-0.013	-0.108	0.000
51	A	51	MET	0	-0.049	-0.020	5.164	-0.182	-0.168	-0.001	-0.001	-0.012	0.000
52	A	52	GLN	0	-0.009	-0.021	8.243	0.007	0.007	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.944	-0.956	4.180	-6.640	-6.503	-0.001	-0.049	-0.088	0.000
54	A	54	LEU	0	-0.109	-0.053	7.724	0.106	0.106	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.969	-0.980	10.928	-0.650	-0.650	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.047	-0.016	11.893	0.151	0.151	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.889	-0.945	14.240	-0.269	-0.269	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.095	-0.043	11.319	0.070	0.070	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.030	0.010	15.169	0.009	0.009	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.023	0.004	17.380	0.021	0.021	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.869	-0.962	18.763	0.049	0.049	0.000	0.000	0.000	0.000
62	A	62	TYR	0	0.011	0.018	14.081	0.052	0.052	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.066	0.032	13.352	0.066	0.066	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.011	0.015	15.623	0.045	0.045	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.034	0.012	15.978	0.034	0.034	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.045	0.018	12.625	0.045	0.045	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.009	0.000	14.245	0.052	0.052	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.043	-0.041	16.887	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.003	-0.006	13.969	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.034	0.015	11.907	0.027	0.027	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.022	-0.007	15.622	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.029	-0.016	19.169	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.972	0.982	12.874	-0.876	-0.876	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.014	-0.010	18.027	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.923	0.962	19.874	-0.245	-0.245	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.038	-0.008	19.924	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.023	0.008	18.445	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.035	-0.029	20.405	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.011	-0.019	23.707	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.004	0.030	26.362	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	97	ASP	-1	-0.852	-0.948	25.920	0.274	0.274	0.000	0.000	0.000	0.000
82	A	98	PRO	0	-0.077	-0.038	24.345	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	99	ARG	1	0.956	0.980	21.950	-0.313	-0.313	0.000	0.000	0.000	0.000
84	A	100	GLU	-1	-0.839	-0.922	24.201	0.226	0.226	0.000	0.000	0.000	0.000
85	A	101	GLU	-1	-0.957	-0.971	26.090	0.161	0.161	0.000	0.000	0.000	0.000
86	A	102	LEU	0	0.008	-0.014	19.148	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	103	THR	0	0.049	0.024	23.656	0.006	0.006	0.000	0.000	0.000	0.000
88	A	104	GLN	0	-0.018	-0.013	24.797	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	105	ARG	1	0.906	0.961	24.463	-0.156	-0.156	0.000	0.000	0.000	0.000
90	A	106	LEU	0	0.000	0.006	20.063	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	107	LEU	0	0.001	0.002	24.140	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	108	GLU	-1	-0.902	-0.944	27.285	0.107	0.107	0.000	0.000	0.000	0.000
93	A	109	TYR	0	-0.006	-0.015	22.716	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	110	LYS	1	0.975	0.984	24.961	-0.226	-0.226	0.000	0.000	0.000	0.000
95	A	111	LYS	1	0.960	0.992	26.610	-0.123	-0.123	0.000	0.000	0.000	0.000
96	A	112	PHE	0	-0.009	-0.021	29.775	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	113	LYS	1	0.906	0.984	22.836	-0.168	-0.168	0.000	0.000	0.000	0.000
98	A	114	GLU	-1	-0.999	-1.014	27.885	0.147	0.147	0.000	0.000	0.000	0.000
99	A	115	ALA	0	0.015	0.002	30.241	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	116	ALA	0	0.021	0.008	29.977	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	117	ARG	1	0.934	0.969	25.742	-0.144	-0.144	0.000	0.000	0.000	0.000
102	A	118	GLU	-1	-0.874	-0.913	31.622	0.070	0.070	0.000	0.000	0.000	0.000
103	A	119	LEU	0	-0.023	-0.017	34.789	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	120	LYS	1	0.979	0.999	28.795	-0.049	-0.049	0.000	0.000	0.000	0.000
105	A	121	ARG	1	0.956	0.962	32.266	-0.091	-0.091	0.000	0.000	0.000	0.000
106	A	122	ARG	1	0.967	0.990	36.597	-0.058	-0.058	0.000	0.000	0.000	0.000
107	A	123	GLU	-1	-0.987	-0.985	35.194	0.014	0.014	0.000	0.000	0.000	0.000
108	A	124	GLU	-1	-0.933	-0.975	34.138	0.036	0.036	0.000	0.000	0.000	0.000
109	A	125	GLU	-1	-0.909	-0.967	38.843	0.043	0.043	0.000	0.000	0.000	0.000
110	A	126	ARG	1	0.857	0.935	41.945	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	127	ALA	0	-0.046	-0.017	40.722	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	128	LEU	0	0.020	0.009	41.755	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	129	LEU	0	-0.020	0.006	44.732	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	130	PHE	0	-0.018	-0.023	45.822	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	131	THR	0	0.002	0.004	49.631	0.002	0.002	0.000	0.000	0.000	0.000
116	A	132	LYS	1	0.910	0.946	51.925	0.002	0.002	0.000	0.000	0.000	0.000
117	A	133	PRO	0	-0.004	-0.004	53.224	0.001	0.001	0.000	0.000	0.000	0.000
118	A	134	PRO	0	0.014	0.002	54.646	0.001	0.001	0.000	0.000	0.000	0.000
119	A	135	SER	0	-0.004	-0.006	57.823	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	136	ASP	-1	-0.830	-0.883	61.163	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	137	LEU	0	-0.037	-0.028	62.685	0.000	0.000	0.000	0.000	0.000	0.000
122	A	138	SER	0	-0.006	-0.031	64.264	0.001	0.001	0.000	0.000	0.000	0.000
123	A	139	ALA	0	-0.017	-0.004	66.598	0.000	0.000	0.000	0.000	0.000	0.000
124	A	140	TYR	0	-0.061	-0.034	68.522	0.000	0.000	0.000	0.000	0.000	0.000
125	A	141	ALA	0	0.004	0.027	68.775	0.001	0.001	0.000	0.000	0.000	0.000
126	A	149	LEU	0	-0.031	-0.037	60.043	0.000	0.000	0.000	0.000	0.000	0.000
127	A	150	ASP	-1	-0.942	-0.952	60.536	0.001	0.001	0.000	0.000	0.000	0.000
128	A	151	VAL	0	-0.017	-0.001	55.860	0.001	0.001	0.000	0.000	0.000	0.000
129	A	152	ASN	0	0.013	0.003	52.556	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	153	VAL	0	0.052	-0.013	47.922	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	154	TYR	0	-0.002	0.001	46.402	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	155	ASP	-1	-0.795	-0.887	49.073	0.001	0.001	0.000	0.000	0.000	0.000
133	A	156	MET	0	-0.008	-0.003	49.982	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	157	LEU	0	0.003	0.007	44.290	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	158	GLY	0	0.019	0.009	46.513	0.000	0.000	0.000	0.000	0.000	0.000
136	A	159	ALA	0	-0.031	-0.025	48.258	0.000	0.000	0.000	0.000	0.000	0.000
137	A	160	LEU	0	0.006	0.008	45.730	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	161	SER	0	0.008	0.007	43.653	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	162	LYS	1	0.927	0.955	45.302	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	163	LEU	0	-0.044	-0.027	47.914	0.000	0.000	0.000	0.000	0.000	0.000
141	A	164	LEU	0	0.000	-0.005	42.617	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	165	ARG	1	0.964	0.991	42.822	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	166	ARG	1	0.863	0.951	44.610	0.012	0.012	0.000	0.000	0.000	0.000
144	A	167	LYS	1	0.938	0.990	43.574	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	168	LYS	1	0.936	0.960	46.635	0.033	0.033	0.000	0.000	0.000	0.000
146	A	169	LEU	0	0.030	0.019	48.219	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	170	GLN	0	0.004	0.000	50.722	0.000	0.000	0.000	0.000	0.000	0.000
148	A	171	LYS	1	0.941	0.971	52.165	0.028	0.028	0.000	0.000	0.000	0.000
149	A	172	PRO	0	0.042	0.019	55.632	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	173	MET	0	0.016	0.019	57.351	0.000	0.000	0.000	0.000	0.000	0.000

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