FMO DATABASE

FMODB ID: 8JZ5Y

Calculation Name: 3E3V-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E3V

Chain ID: A

ChEMBL ID:

UniProt ID: Q1WV04

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	156
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1405883.592431
FMO2-HF: Nuclear repulsion	1344162.148879
FMO2-HF: Total energy	-61721.443552
FMO2-MP2: Total energy	-61904.533756

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:54:ACE )

Summations of interaction energy for fragment #1(A:54: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.
-0.803	1.863	0.996	-1.794	-1.867	-0.014

Interaction energy analysis for fragmet #1(A:54:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.009

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	56	ALA	0	0.023	0.018	3.848	0.978	1.696	-0.004	-0.323	-0.391	0.000
4	A	57	ASP	-1	-0.937	-0.980	2.702	-2.042	-0.397	0.993	-1.419	-1.219	-0.014
5	A	58	ASP	-1	-0.851	-0.930	3.542	0.502	0.772	0.007	-0.049	-0.227	0.000
6	A	59	ILE	0	0.046	0.018	5.098	0.162	0.195	0.000	-0.003	-0.030	0.000
7	A	60	SER	0	-0.067	-0.015	8.190	0.144	0.144	0.000	0.000	0.000	0.000
8	A	61	LYS	1	0.944	0.961	6.040	-0.679	-0.679	0.000	0.000	0.000	0.000
9	A	62	GLY	0	0.055	0.017	9.148	0.021	0.021	0.000	0.000	0.000	0.000
10	A	63	TYR	0	-0.002	-0.010	10.931	0.002	0.002	0.000	0.000	0.000	0.000
11	A	64	ASN	0	-0.033	-0.009	12.843	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	65	ALA	0	-0.025	-0.012	13.412	0.004	0.004	0.000	0.000	0.000	0.000
13	A	66	ALA	0	0.011	0.006	15.088	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	67	LEU	0	0.057	0.012	17.072	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	68	ASN	0	-0.037	0.003	17.580	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	69	TYR	0	-0.057	-0.050	19.175	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	70	LEU	0	-0.007	-0.007	20.891	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	71	SER	0	-0.055	-0.003	22.942	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	72	TYR	0	-0.048	-0.014	23.075	0.000	0.000	0.000	0.000	0.000	0.000
20	A	73	GLN	0	-0.031	-0.020	26.406	0.000	0.000	0.000	0.000	0.000	0.000
21	A	74	LEU	0	0.067	0.047	26.421	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	75	ARG	1	0.811	0.901	23.162	-0.047	-0.047	0.000	0.000	0.000	0.000
23	A	76	THR	0	-0.015	-0.009	25.710	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	77	ARG	1	0.968	0.936	21.248	0.033	0.033	0.000	0.000	0.000	0.000
25	A	78	LYS	1	0.951	0.983	21.566	-0.032	-0.032	0.000	0.000	0.000	0.000
26	A	79	GLU	-1	-0.822	-0.908	21.495	0.051	0.051	0.000	0.000	0.000	0.000
27	A	80	VAL	0	-0.011	-0.010	17.757	0.015	0.015	0.000	0.000	0.000	0.000
28	A	81	GLU	-1	-0.825	-0.911	17.515	0.002	0.002	0.000	0.000	0.000	0.000
29	A	82	ASP	-1	-0.957	-0.998	17.004	0.068	0.068	0.000	0.000	0.000	0.000
30	A	83	LYS	1	0.915	1.000	16.730	-0.145	-0.145	0.000	0.000	0.000	0.000
31	A	84	LEU	0	-0.003	-0.021	12.603	0.035	0.035	0.000	0.000	0.000	0.000
32	A	85	ARG	1	0.896	0.929	11.953	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	86	SER	0	-0.120	-0.049	13.681	0.025	0.025	0.000	0.000	0.000	0.000
34	A	87	LEU	0	-0.104	-0.069	10.710	0.009	0.009	0.000	0.000	0.000	0.000
35	A	88	ASP	-1	-0.988	-0.966	8.742	0.681	0.681	0.000	0.000	0.000	0.000
36	A	89	ILE	0	0.033	0.033	7.676	0.092	0.092	0.000	0.000	0.000	0.000
37	A	90	HIS	0	0.050	0.020	6.444	-0.098	-0.098	0.000	0.000	0.000	0.000
38	A	91	GLU	-1	-0.766	-0.884	10.084	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	92	ASP	-1	-0.942	-0.962	10.649	-0.209	-0.209	0.000	0.000	0.000	0.000
40	A	93	TYR	0	0.017	-0.003	6.356	-0.050	-0.050	0.000	0.000	0.000	0.000
41	A	94	ILE	0	-0.043	-0.008	11.036	0.018	0.018	0.000	0.000	0.000	0.000
42	A	95	SER	0	0.017	0.003	13.426	0.009	0.009	0.000	0.000	0.000	0.000
43	A	96	GLU	-1	-0.911	-0.950	12.884	-0.338	-0.338	0.000	0.000	0.000	0.000
44	A	97	ILE	0	-0.025	-0.018	10.886	0.019	0.019	0.000	0.000	0.000	0.000
45	A	98	ILE	0	0.012	-0.006	15.244	0.016	0.016	0.000	0.000	0.000	0.000
46	A	99	ASN	0	-0.004	-0.006	18.385	0.018	0.018	0.000	0.000	0.000	0.000
47	A	100	LYS	1	0.918	0.987	17.867	0.136	0.136	0.000	0.000	0.000	0.000
48	A	101	LEU	0	-0.004	-0.018	17.658	0.009	0.009	0.000	0.000	0.000	0.000
49	A	102	ILE	0	-0.027	-0.005	20.898	0.007	0.007	0.000	0.000	0.000	0.000
50	A	103	ASP	-1	-0.964	-0.967	23.098	-0.069	-0.069	0.000	0.000	0.000	0.000
51	A	104	LEU	0	-0.095	-0.052	21.002	0.002	0.002	0.000	0.000	0.000	0.000
52	A	105	ASP	-1	-0.874	-0.921	24.874	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	106	LEU	0	-0.063	-0.027	21.614	0.007	0.007	0.000	0.000	0.000	0.000
54	A	107	ILE	0	-0.034	-0.009	20.380	0.009	0.009	0.000	0.000	0.000	0.000
55	A	108	ASN	0	-0.005	-0.035	24.746	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	109	ASP	-1	-0.755	-0.895	27.341	0.006	0.006	0.000	0.000	0.000	0.000
57	A	110	LYS	1	0.898	0.945	29.624	0.012	0.012	0.000	0.000	0.000	0.000
58	A	111	ASN	0	0.016	0.004	31.001	0.002	0.002	0.000	0.000	0.000	0.000
59	A	112	TYR	0	-0.019	-0.005	28.900	0.003	0.003	0.000	0.000	0.000	0.000
60	A	113	ALA	0	0.019	-0.002	31.660	0.003	0.003	0.000	0.000	0.000	0.000
61	A	114	GLU	-1	-0.814	-0.900	34.347	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	115	SER	0	-0.046	-0.015	34.003	0.002	0.002	0.000	0.000	0.000	0.000
63	A	116	TYR	0	0.022	0.017	34.336	0.002	0.002	0.000	0.000	0.000	0.000
64	A	117	VAL	0	0.031	0.008	36.273	0.001	0.001	0.000	0.000	0.000	0.000
65	A	118	ARG	1	0.946	0.971	39.171	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	119	THR	0	-0.007	-0.003	37.737	0.001	0.001	0.000	0.000	0.000	0.000
67	A	120	MET	0	-0.049	-0.009	38.880	0.001	0.001	0.000	0.000	0.000	0.000
68	A	121	MET	0	-0.015	0.038	41.533	0.000	0.000	0.000	0.000	0.000	0.000
69	A	122	ASN	0	-0.009	-0.008	43.326	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	123	THR	0	-0.087	-0.049	41.733	0.001	0.001	0.000	0.000	0.000	0.000
71	A	124	SER	0	-0.080	-0.056	42.594	0.002	0.002	0.000	0.000	0.000	0.000
72	A	125	ASP	-1	-0.806	-0.913	44.732	0.017	0.017	0.000	0.000	0.000	0.000
73	A	126	LYS	1	0.857	0.923	42.374	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	127	GLY	0	0.073	0.035	45.296	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	128	PRO	0	0.037	-0.003	43.693	0.001	0.001	0.000	0.000	0.000	0.000
76	A	129	LYS	1	0.963	0.986	42.310	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	130	VAL	0	0.002	0.005	40.953	0.001	0.001	0.000	0.000	0.000	0.000
78	A	131	ILE	0	-0.003	0.005	39.155	0.002	0.002	0.000	0.000	0.000	0.000
79	A	132	LYS	1	0.924	0.945	37.553	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	133	LEU	0	0.004	0.019	36.671	0.001	0.001	0.000	0.000	0.000	0.000
81	A	134	ASN	0	-0.054	-0.042	35.359	0.004	0.004	0.000	0.000	0.000	0.000
82	A	135	LEU	0	0.013	0.010	33.395	0.003	0.003	0.000	0.000	0.000	0.000
83	A	136	SER	0	0.042	0.020	31.997	0.001	0.001	0.000	0.000	0.000	0.000
84	A	137	LYS	1	0.845	0.926	31.175	-0.035	-0.035	0.000	0.000	0.000	0.000
85	A	138	LYS	1	0.870	0.948	28.487	-0.037	-0.037	0.000	0.000	0.000	0.000
86	A	139	GLY	0	-0.019	0.001	27.121	0.001	0.001	0.000	0.000	0.000	0.000
87	A	140	ILE	0	-0.030	0.004	28.187	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	141	ASP	-1	-0.869	-0.934	30.047	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	142	ASP	-1	-0.861	-0.931	32.201	0.007	0.007	0.000	0.000	0.000	0.000
90	A	143	ASN	0	0.018	0.004	35.243	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	144	ILE	0	0.081	0.045	31.067	0.000	0.000	0.000	0.000	0.000	0.000
92	A	145	ALA	0	-0.055	-0.034	35.172	0.001	0.001	0.000	0.000	0.000	0.000
93	A	146	GLU	-1	-0.978	-1.003	36.747	0.001	0.001	0.000	0.000	0.000	0.000
94	A	147	ASP	-1	-0.871	-0.921	38.070	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	148	ALA	0	-0.037	-0.021	37.171	0.000	0.000	0.000	0.000	0.000	0.000
96	A	149	LEU	0	-0.052	-0.052	39.304	0.001	0.001	0.000	0.000	0.000	0.000
97	A	150	ILE	0	0.002	0.031	42.031	0.001	0.001	0.000	0.000	0.000	0.000
98	A	151	LEU	0	-0.052	-0.029	40.709	0.000	0.000	0.000	0.000	0.000	0.000
99	A	152	TYR	0	-0.045	-0.021	44.549	0.001	0.001	0.000	0.000	0.000	0.000
100	A	153	THR	0	0.032	0.013	46.259	0.000	0.000	0.000	0.000	0.000	0.000
101	A	154	ASP	-1	-0.818	-0.916	49.661	0.004	0.004	0.000	0.000	0.000	0.000
102	A	155	LYN	0	0.019	-0.004	52.497	0.001	0.001	0.000	0.000	0.000	0.000
103	A	156	LEU	0	0.027	0.019	48.786	0.001	0.001	0.000	0.000	0.000	0.000
104	A	157	GLN	0	-0.057	-0.052	48.367	0.002	0.002	0.000	0.000	0.000	0.000
105	A	158	VAL	0	0.029	0.010	51.133	0.001	0.001	0.000	0.000	0.000	0.000
106	A	159	GLU	-1	-0.887	-0.930	53.929	0.006	0.006	0.000	0.000	0.000	0.000
107	A	160	LYS	1	0.870	0.948	48.065	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	161	GLY	0	0.004	-0.032	52.549	0.001	0.001	0.000	0.000	0.000	0.000
109	A	162	VAL	0	0.047	0.023	54.026	0.001	0.001	0.000	0.000	0.000	0.000
110	A	163	THR	0	0.018	0.028	54.299	0.000	0.000	0.000	0.000	0.000	0.000
111	A	164	LEU	0	-0.126	-0.070	50.592	0.001	0.001	0.000	0.000	0.000	0.000
112	A	165	ALA	0	0.008	-0.005	54.933	0.001	0.001	0.000	0.000	0.000	0.000
113	A	166	GLU	-1	-0.843	-0.930	57.943	0.009	0.009	0.000	0.000	0.000	0.000
114	A	167	LYS	1	0.885	0.946	53.309	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	168	LEU	0	-0.053	-0.038	54.871	0.000	0.000	0.000	0.000	0.000	0.000
116	A	169	ALA	0	0.029	0.024	58.997	0.000	0.000	0.000	0.000	0.000	0.000
117	A	170	ASN	0	0.023	0.006	62.126	0.000	0.000	0.000	0.000	0.000	0.000
118	A	171	ARG	1	0.887	0.957	54.576	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	172	TYR	0	-0.016	-0.026	56.998	0.001	0.001	0.000	0.000	0.000	0.000
120	A	173	SER	0	0.005	0.019	63.613	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	174	HIS	0	-0.026	-0.013	66.829	0.000	0.000	0.000	0.000	0.000	0.000
122	A	175	ASP	-1	-0.920	-0.948	64.317	0.011	0.011	0.000	0.000	0.000	0.000
123	A	176	SER	0	-0.004	-0.010	67.788	0.000	0.000	0.000	0.000	0.000	0.000
124	A	177	TYR	0	-0.019	-0.058	67.143	0.000	0.000	0.000	0.000	0.000	0.000
125	A	178	ARG	1	0.983	0.995	66.469	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	179	ASN	0	0.011	-0.007	64.757	0.000	0.000	0.000	0.000	0.000	0.000
127	A	180	LYS	1	0.956	0.994	63.141	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	181	GLN	0	0.098	0.035	61.840	0.000	0.000	0.000	0.000	0.000	0.000
129	A	182	ASN	0	-0.060	-0.020	60.499	0.000	0.000	0.000	0.000	0.000	0.000
130	A	183	LYS	1	0.942	0.980	58.470	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	184	ILE	0	0.016	0.012	56.968	0.001	0.001	0.000	0.000	0.000	0.000
132	A	185	LYS	1	0.975	0.986	56.003	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	186	GLN	0	0.004	0.010	54.091	0.000	0.000	0.000	0.000	0.000	0.000
134	A	187	SER	0	-0.026	-0.018	52.563	0.001	0.001	0.000	0.000	0.000	0.000
135	A	188	LEU	0	0.039	0.016	51.109	0.001	0.001	0.000	0.000	0.000	0.000
136	A	189	LEU	0	-0.006	0.007	50.457	0.000	0.000	0.000	0.000	0.000	0.000
137	A	190	THR	0	-0.108	-0.047	48.250	0.001	0.001	0.000	0.000	0.000	0.000
138	A	191	LYS	1	0.858	0.928	46.534	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	192	GLY	0	-0.016	0.008	45.688	0.000	0.000	0.000	0.000	0.000	0.000
140	A	193	PHE	0	0.042	0.024	46.623	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	194	SER	0	-0.020	-0.018	49.699	0.000	0.000	0.000	0.000	0.000	0.000
142	A	195	TYR	0	0.053	0.003	51.345	0.000	0.000	0.000	0.000	0.000	0.000
143	A	196	ASP	-1	-0.823	-0.896	54.900	0.004	0.004	0.000	0.000	0.000	0.000
144	A	197	ILE	0	-0.011	0.006	51.619	0.000	0.000	0.000	0.000	0.000	0.000
145	A	198	ILE	0	-0.061	-0.042	52.811	0.000	0.000	0.000	0.000	0.000	0.000
146	A	199	ASP	-1	-0.930	-0.965	56.268	0.006	0.006	0.000	0.000	0.000	0.000
147	A	200	THR	0	0.007	0.004	57.799	0.000	0.000	0.000	0.000	0.000	0.000
148	A	201	ILE	0	-0.035	0.001	54.154	0.000	0.000	0.000	0.000	0.000	0.000
149	A	202	ILE	0	-0.116	-0.063	58.798	0.000	0.000	0.000	0.000	0.000	0.000
150	A	203	GLN	0	0.022	0.023	61.634	0.000	0.000	0.000	0.000	0.000	0.000
151	A	204	GLU	-1	-0.928	-0.973	60.570	0.005	0.005	0.000	0.000	0.000	0.000
152	A	205	LEU	0	-0.045	-0.032	61.127	0.000	0.000	0.000	0.000	0.000	0.000
153	A	206	ASP	-1	-0.856	-0.900	63.401	0.007	0.007	0.000	0.000	0.000	0.000
154	A	207	LEU	0	-0.044	-0.010	66.294	0.000	0.000	0.000	0.000	0.000	0.000
155	A	208	ILE	0	-0.071	-0.021	62.694	0.000	0.000	0.000	0.000	0.000	0.000
156	A	209	NME	0	-0.066	-0.026	67.109	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:54:ACE )