FMO DATABASE

FMODB ID: M36LZ

Calculation Name: 4EXW-E-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EXW

Chain ID: E

ChEMBL ID:

UniProt ID: Q1J1N6

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:

Apendix: None

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	126
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-988804.327786
FMO2-HF: Nuclear repulsion	940679.479933
FMO2-HF: Total energy	-48124.847853
FMO2-MP2: Total energy	-48267.294652

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(E:-3:ACE )

Summations of interaction energy for fragment #1(E:-3: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.
1.208	2.177	2.537	-1.628	-1.878	-0.008

Interaction energy analysis for fragmet #1(E:-3:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.005

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

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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	E	-1	PHE	0	0.021	-0.008	3.845	0.457	1.104	0.001	-0.278	-0.370	0.000
4	E	0	THR	0	-0.026	-0.013	2.595	0.652	0.767	2.536	-1.308	-1.343	-0.008
5	E	1	MET	0	0.008	0.023	4.639	0.328	0.487	0.000	-0.013	-0.146	0.000
6	E	2	LEU	0	-0.048	-0.016	6.689	0.131	0.131	0.000	0.000	0.000	0.000
7	E	3	HIS	1	0.872	0.905	10.128	0.449	0.449	0.000	0.000	0.000	0.000
8	E	4	ILE	0	-0.001	0.019	13.273	0.024	0.024	0.000	0.000	0.000	0.000
9	E	5	GLU	-1	-0.928	-0.955	16.294	-0.107	-0.107	0.000	0.000	0.000	0.000
10	E	6	PHE	0	-0.007	-0.023	17.861	0.018	0.018	0.000	0.000	0.000	0.000
11	E	7	ILE	0	-0.025	-0.006	22.305	-0.007	-0.007	0.000	0.000	0.000	0.000
12	E	8	THR	0	-0.028	-0.017	24.390	0.007	0.007	0.000	0.000	0.000	0.000
13	E	9	ASP	-1	-0.833	-0.928	26.776	-0.023	-0.023	0.000	0.000	0.000	0.000
14	E	10	LEU	0	-0.056	-0.031	29.545	0.001	0.001	0.000	0.000	0.000	0.000
15	E	11	GLY	0	-0.020	-0.002	30.164	-0.002	-0.002	0.000	0.000	0.000	0.000
16	E	12	ALA	0	-0.037	-0.007	26.824	-0.004	-0.004	0.000	0.000	0.000	0.000
17	E	13	LYS	1	0.993	0.986	24.270	0.085	0.085	0.000	0.000	0.000	0.000
18	E	14	VAL	0	0.009	0.009	20.005	-0.011	-0.011	0.000	0.000	0.000	0.000
19	E	15	THR	0	0.004	-0.001	15.996	0.009	0.009	0.000	0.000	0.000	0.000
20	E	16	VAL	0	-0.030	-0.014	14.167	-0.013	-0.013	0.000	0.000	0.000	0.000
21	E	17	ASP	-1	-0.849	-0.906	10.308	-0.375	-0.375	0.000	0.000	0.000	0.000
22	E	18	VAL	0	-0.041	-0.031	9.076	0.071	0.071	0.000	0.000	0.000	0.000
23	E	19	GLU	-1	-0.898	-0.945	4.118	-0.217	-0.247	0.000	-0.012	0.042	0.000
24	E	20	SER	0	0.005	-0.027	4.467	-0.172	-0.094	0.000	-0.017	-0.061	0.000
25	E	21	ALA	0	0.021	-0.004	6.377	-0.086	-0.086	0.000	0.000	0.000	0.000
26	E	22	ASP	-1	-0.903	-0.939	8.554	0.782	0.782	0.000	0.000	0.000	0.000
27	E	23	LYS	1	0.947	0.980	8.832	-0.706	-0.706	0.000	0.000	0.000	0.000
28	E	24	LEU	0	0.015	0.014	11.208	-0.068	-0.068	0.000	0.000	0.000	0.000
29	E	25	LEU	0	0.007	-0.018	13.211	-0.028	-0.028	0.000	0.000	0.000	0.000
30	E	26	ASP	-1	-0.904	-0.941	14.164	0.198	0.198	0.000	0.000	0.000	0.000
31	E	27	VAL	0	0.016	0.007	12.690	-0.022	-0.022	0.000	0.000	0.000	0.000
32	E	28	GLN	0	-0.014	-0.021	15.852	-0.012	-0.012	0.000	0.000	0.000	0.000
33	E	29	ARG	1	0.871	0.932	18.772	-0.111	-0.111	0.000	0.000	0.000	0.000
34	E	30	GLN	0	-0.049	-0.011	16.803	-0.011	-0.011	0.000	0.000	0.000	0.000
35	E	31	TYR	0	0.008	-0.002	16.780	-0.009	-0.009	0.000	0.000	0.000	0.000
36	E	32	GLY	0	0.073	0.055	21.512	-0.006	-0.006	0.000	0.000	0.000	0.000
37	E	33	ARG	1	0.942	0.949	23.827	-0.039	-0.039	0.000	0.000	0.000	0.000
38	E	34	LEU	0	-0.028	-0.011	23.343	0.000	0.000	0.000	0.000	0.000	0.000
39	E	35	GLY	0	-0.050	-0.017	26.587	-0.003	-0.003	0.000	0.000	0.000	0.000
40	E	36	TRP	0	-0.014	0.008	20.905	-0.005	-0.005	0.000	0.000	0.000	0.000
41	E	37	THR	0	-0.017	-0.009	24.945	0.007	0.007	0.000	0.000	0.000	0.000
42	E	38	SER	0	-0.032	-0.026	21.190	-0.007	-0.007	0.000	0.000	0.000	0.000
43	E	39	GLY	0	0.017	0.020	23.414	0.006	0.006	0.000	0.000	0.000	0.000
44	E	40	GLU	-1	-0.945	-0.973	25.372	-0.029	-0.029	0.000	0.000	0.000	0.000
45	E	41	VAL	0	-0.047	-0.022	28.709	0.004	0.004	0.000	0.000	0.000	0.000
46	E	42	PRO	0	-0.005	0.011	29.417	-0.002	-0.002	0.000	0.000	0.000	0.000
47	E	43	VAL	0	0.057	0.011	32.069	0.002	0.002	0.000	0.000	0.000	0.000
48	E	44	GLY	0	-0.006	0.001	35.826	0.001	0.001	0.000	0.000	0.000	0.000
49	E	45	GLY	0	-0.035	-0.011	34.182	0.003	0.003	0.000	0.000	0.000	0.000
50	E	46	TYR	0	0.039	0.005	27.120	0.001	0.001	0.000	0.000	0.000	0.000
51	E	47	GLN	0	-0.002	0.002	30.706	0.001	0.001	0.000	0.000	0.000	0.000
52	E	48	PHE	0	0.011	0.009	26.956	0.003	0.003	0.000	0.000	0.000	0.000
53	E	49	PRO	0	0.012	-0.007	29.348	-0.003	-0.003	0.000	0.000	0.000	0.000
54	E	50	LEU	0	0.010	0.011	32.408	0.000	0.000	0.000	0.000	0.000	0.000
55	E	51	GLU	-1	-0.912	-0.959	33.846	0.049	0.049	0.000	0.000	0.000	0.000
56	E	52	ASN	0	-0.059	-0.051	28.761	0.004	0.004	0.000	0.000	0.000	0.000
57	E	53	GLU	-1	-0.886	-0.958	32.052	0.030	0.030	0.000	0.000	0.000	0.000
58	E	54	PRO	0	0.006	0.012	34.618	-0.001	-0.001	0.000	0.000	0.000	0.000
59	E	55	ASP	-1	-0.862	-0.935	31.264	0.060	0.060	0.000	0.000	0.000	0.000
60	E	56	PHE	0	0.019	0.011	27.470	0.006	0.006	0.000	0.000	0.000	0.000
61	E	57	ASP	-1	-0.785	-0.874	24.636	0.058	0.058	0.000	0.000	0.000	0.000
62	E	58	TRP	0	0.013	-0.009	26.833	-0.003	-0.003	0.000	0.000	0.000	0.000
63	E	59	SER	0	-0.049	-0.033	24.716	-0.005	-0.005	0.000	0.000	0.000	0.000
64	E	60	LEU	0	-0.008	-0.003	21.473	-0.004	-0.004	0.000	0.000	0.000	0.000
65	E	61	ILE	0	-0.044	-0.018	23.693	-0.005	-0.005	0.000	0.000	0.000	0.000
66	E	62	GLY	0	0.043	0.023	25.806	-0.006	-0.006	0.000	0.000	0.000	0.000
67	E	63	ALA	0	-0.093	-0.028	27.166	-0.004	-0.004	0.000	0.000	0.000	0.000
68	E	64	ARG	1	0.803	0.884	28.219	-0.007	-0.007	0.000	0.000	0.000	0.000
69	E	65	LYS	1	0.958	0.985	32.330	-0.036	-0.036	0.000	0.000	0.000	0.000
70	E	66	TRP	0	-0.001	-0.007	35.462	-0.001	-0.001	0.000	0.000	0.000	0.000
71	E	67	THR	0	0.039	0.024	38.539	0.000	0.000	0.000	0.000	0.000	0.000
72	E	68	ASN	0	-0.041	0.014	42.169	0.000	0.000	0.000	0.000	0.000	0.000
73	E	69	PRO	0	-0.016	-0.016	45.133	0.001	0.001	0.000	0.000	0.000	0.000
74	E	70	GLU	-1	-0.874	-0.952	48.577	0.007	0.007	0.000	0.000	0.000	0.000
75	E	71	GLY	0	-0.076	-0.021	47.303	-0.001	-0.001	0.000	0.000	0.000	0.000
76	E	72	GLU	-1	-0.897	-0.951	43.919	0.016	0.016	0.000	0.000	0.000	0.000
77	E	73	GLU	-1	-0.922	-0.976	38.597	0.022	0.022	0.000	0.000	0.000	0.000
78	E	74	MET	0	-0.074	-0.027	40.350	-0.001	-0.001	0.000	0.000	0.000	0.000
79	E	75	ILE	0	-0.005	0.005	34.193	0.001	0.001	0.000	0.000	0.000	0.000
80	E	76	LEU	0	-0.014	-0.013	35.060	-0.003	-0.003	0.000	0.000	0.000	0.000
81	E	77	HIS	0	-0.020	-0.026	29.433	-0.001	-0.001	0.000	0.000	0.000	0.000
82	E	78	ARG	1	0.977	0.981	29.984	0.017	0.017	0.000	0.000	0.000	0.000
83	E	79	GLY	0	0.026	0.024	33.994	-0.001	-0.001	0.000	0.000	0.000	0.000
84	E	80	HIS	0	-0.016	0.005	36.856	0.001	0.001	0.000	0.000	0.000	0.000
85	E	81	ALA	0	0.039	0.012	37.665	0.002	0.002	0.000	0.000	0.000	0.000
86	E	82	TYR	0	-0.075	-0.036	36.293	-0.002	-0.002	0.000	0.000	0.000	0.000
87	E	83	ARG	1	0.992	0.991	39.895	-0.004	-0.004	0.000	0.000	0.000	0.000
88	E	84	ARG	1	1.002	1.001	40.647	-0.025	-0.025	0.000	0.000	0.000	0.000
89	E	85	ARG	1	0.892	0.940	42.111	-0.009	-0.009	0.000	0.000	0.000	0.000
90	E	86	GLU	-1	-0.864	-0.929	42.802	0.023	0.023	0.000	0.000	0.000	0.000
91	E	87	LEU	0	-0.102	-0.064	43.388	-0.002	-0.002	0.000	0.000	0.000	0.000
92	E	88	GLU	-1	-0.863	-0.935	45.921	0.022	0.022	0.000	0.000	0.000	0.000
93	E	89	NME	0	-0.013	0.011	48.289	0.000	0.000	0.000	0.000	0.000	0.000
94	E	97	ACE	0	-0.025	-0.023	46.197	0.000	0.000	0.000	0.000	0.000	0.000
95	E	98	PRO	0	-0.015	-0.005	41.861	0.001	0.001	0.000	0.000	0.000	0.000
96	E	99	ALA	0	0.086	0.054	43.095	-0.001	-0.001	0.000	0.000	0.000	0.000
97	E	100	ALA	0	-0.056	-0.034	40.451	0.002	0.002	0.000	0.000	0.000	0.000
98	E	101	VAL	0	0.010	0.024	38.769	-0.002	-0.002	0.000	0.000	0.000	0.000
99	E	102	LYS	1	0.889	0.944	38.558	-0.011	-0.011	0.000	0.000	0.000	0.000
100	E	103	TYR	0	0.057	0.032	36.634	-0.001	-0.001	0.000	0.000	0.000	0.000
101	E	104	SER	0	-0.060	-0.033	38.887	-0.002	-0.002	0.000	0.000	0.000	0.000
102	E	105	ARG	1	1.014	0.998	38.576	0.005	0.005	0.000	0.000	0.000	0.000
103	E	106	GLY	0	0.012	0.011	42.960	0.000	0.000	0.000	0.000	0.000	0.000
104	E	107	NME	0	-0.014	0.012	44.180	-0.001	-0.001	0.000	0.000	0.000	0.000
105	E	124	ACE	0	0.046	0.014	47.917	0.000	0.000	0.000	0.000	0.000	0.000
106	E	125	TYR	0	-0.076	-0.056	43.665	0.001	0.001	0.000	0.000	0.000	0.000
107	E	126	VAL	0	0.032	0.027	38.726	-0.001	-0.001	0.000	0.000	0.000	0.000
108	E	127	THR	0	-0.063	-0.045	38.187	0.000	0.000	0.000	0.000	0.000	0.000
109	E	128	LEU	0	0.014	0.033	32.211	-0.002	-0.002	0.000	0.000	0.000	0.000
110	E	129	ALA	0	0.006	-0.011	33.041	0.000	0.000	0.000	0.000	0.000	0.000
111	E	130	ILE	0	-0.036	-0.020	34.628	0.000	0.000	0.000	0.000	0.000	0.000
112	E	131	PHE	0	0.001	0.024	32.204	0.001	0.001	0.000	0.000	0.000	0.000
113	E	132	ARG	1	0.932	0.938	35.398	-0.017	-0.017	0.000	0.000	0.000	0.000
114	E	133	GLY	0	0.032	0.029	35.622	0.000	0.000	0.000	0.000	0.000	0.000
115	E	134	GLY	0	0.024	0.015	32.741	0.002	0.002	0.000	0.000	0.000	0.000
116	E	135	LYS	1	0.936	0.977	26.386	-0.083	-0.083	0.000	0.000	0.000	0.000
117	E	136	ARG	1	0.917	0.947	29.391	-0.066	-0.066	0.000	0.000	0.000	0.000
118	E	137	GLN	0	-0.040	-0.026	24.551	0.012	0.012	0.000	0.000	0.000	0.000
119	E	138	GLU	-1	-0.837	-0.926	22.047	0.114	0.114	0.000	0.000	0.000	0.000
120	E	139	ARG	1	0.952	0.985	19.942	-0.094	-0.094	0.000	0.000	0.000	0.000
121	E	140	TYR	0	-0.034	-0.026	22.482	-0.002	-0.002	0.000	0.000	0.000	0.000
122	E	141	ALA	0	0.034	0.036	25.168	-0.008	-0.008	0.000	0.000	0.000	0.000
123	E	142	VAL	0	-0.024	-0.012	25.129	0.006	0.006	0.000	0.000	0.000	0.000
124	E	143	PRO	0	-0.030	-0.005	22.695	0.003	0.003	0.000	0.000	0.000	0.000
125	E	144	GLY	0	0.037	-0.003	24.820	-0.005	-0.005	0.000	0.000	0.000	0.000
126	E	145	NME	0	-0.027	0.014	27.357	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:-3:ACE )