FMO DATABASE

FMODB ID: 223MR

Calculation Name: 4EXW-E-Xray372

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: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	120
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-971880.765193
FMO2-HF: Nuclear repulsion	924268.648873
FMO2-HF: Total energy	-47612.11632
FMO2-MP2: Total energy	-47752.916874

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:-2:PRO)

Summations of interaction energy for fragment #1(E:-2:PRO)

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.
-1.892	2.298	2.045	-2.493	-3.743	0.002

Interaction energy analysis for fragmet #1(E:-2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.015

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	E	0	THR	0	-0.024	-0.014	2.218	-3.081	0.844	2.046	-2.470	-3.502	0.002
4	E	1	MET	0	0.003	0.021	4.248	0.364	0.629	-0.001	-0.023	-0.241	0.000
5	E	2	LEU	0	-0.044	-0.015	6.695	0.102	0.102	0.000	0.000	0.000	0.000
6	E	3	HIS	1	0.867	0.902	10.269	0.621	0.621	0.000	0.000	0.000	0.000
7	E	4	ILE	0	0.002	0.020	13.588	0.007	0.007	0.000	0.000	0.000	0.000
8	E	5	GLU	-1	-0.929	-0.956	16.939	-0.145	-0.145	0.000	0.000	0.000	0.000
9	E	6	PHE	0	-0.008	-0.023	19.158	0.010	0.010	0.000	0.000	0.000	0.000
10	E	7	ILE	0	-0.022	-0.004	23.147	-0.002	-0.002	0.000	0.000	0.000	0.000
11	E	8	THR	0	-0.026	-0.017	25.526	0.004	0.004	0.000	0.000	0.000	0.000
12	E	9	ASP	-1	-0.834	-0.928	27.907	-0.036	-0.036	0.000	0.000	0.000	0.000
13	E	10	LEU	0	-0.061	-0.033	30.737	0.002	0.002	0.000	0.000	0.000	0.000
14	E	11	GLY	0	-0.020	-0.002	31.193	0.000	0.000	0.000	0.000	0.000	0.000
15	E	12	ALA	0	-0.037	-0.007	27.696	-0.005	-0.005	0.000	0.000	0.000	0.000
16	E	13	LYS	1	0.993	0.986	24.483	0.114	0.114	0.000	0.000	0.000	0.000
17	E	14	VAL	0	0.011	0.010	20.937	-0.005	-0.005	0.000	0.000	0.000	0.000
18	E	15	THR	0	0.001	-0.002	16.341	-0.006	-0.006	0.000	0.000	0.000	0.000
19	E	16	VAL	0	-0.029	-0.013	15.548	0.006	0.006	0.000	0.000	0.000	0.000
20	E	17	ASP	-1	-0.847	-0.906	11.155	-0.355	-0.355	0.000	0.000	0.000	0.000
21	E	18	VAL	0	-0.046	-0.033	10.707	0.080	0.080	0.000	0.000	0.000	0.000
22	E	19	GLU	-1	-0.905	-0.947	6.016	0.456	0.456	0.000	0.000	0.000	0.000
23	E	20	SER	0	0.022	-0.019	6.037	-0.256	-0.256	0.000	0.000	0.000	0.000
24	E	21	ALA	0	0.019	-0.005	7.913	0.102	0.102	0.000	0.000	0.000	0.000
25	E	22	ASP	-1	-0.902	-0.939	10.212	0.014	0.014	0.000	0.000	0.000	0.000
26	E	23	LYS	1	0.942	0.978	11.315	-0.065	-0.065	0.000	0.000	0.000	0.000
27	E	24	LEU	0	0.017	0.015	13.321	0.004	0.004	0.000	0.000	0.000	0.000
28	E	25	LEU	0	0.008	-0.017	14.828	0.015	0.015	0.000	0.000	0.000	0.000
29	E	26	ASP	-1	-0.903	-0.942	16.432	0.017	0.017	0.000	0.000	0.000	0.000
30	E	27	VAL	0	0.013	0.005	14.520	0.009	0.009	0.000	0.000	0.000	0.000
31	E	28	GLN	0	-0.013	-0.020	17.783	-0.005	-0.005	0.000	0.000	0.000	0.000
32	E	29	ARG	1	0.872	0.932	20.461	0.032	0.032	0.000	0.000	0.000	0.000
33	E	30	GLN	0	-0.049	-0.011	18.958	-0.003	-0.003	0.000	0.000	0.000	0.000
34	E	31	TYR	0	0.009	-0.001	18.576	0.005	0.005	0.000	0.000	0.000	0.000
35	E	32	GLY	0	0.073	0.055	23.296	-0.001	-0.001	0.000	0.000	0.000	0.000
36	E	33	ARG	1	0.933	0.946	25.607	0.006	0.006	0.000	0.000	0.000	0.000
37	E	34	LEU	0	-0.023	-0.011	25.124	0.005	0.005	0.000	0.000	0.000	0.000
38	E	35	GLY	0	-0.048	-0.016	28.312	0.001	0.001	0.000	0.000	0.000	0.000
39	E	36	TRP	0	-0.013	0.009	22.170	-0.004	-0.004	0.000	0.000	0.000	0.000
40	E	37	THR	0	-0.025	-0.012	26.345	0.002	0.002	0.000	0.000	0.000	0.000
41	E	38	SER	0	-0.024	-0.024	21.886	-0.007	-0.007	0.000	0.000	0.000	0.000
42	E	39	GLY	0	0.018	0.021	24.260	0.000	0.000	0.000	0.000	0.000	0.000
43	E	40	GLU	-1	-0.947	-0.973	25.885	-0.072	-0.072	0.000	0.000	0.000	0.000
44	E	41	VAL	0	-0.047	-0.022	29.284	-0.001	-0.001	0.000	0.000	0.000	0.000
45	E	42	PRO	0	-0.005	0.011	30.046	0.001	0.001	0.000	0.000	0.000	0.000
46	E	43	VAL	0	0.054	0.010	32.563	0.005	0.005	0.000	0.000	0.000	0.000
47	E	44	GLY	0	-0.004	0.003	36.255	0.001	0.001	0.000	0.000	0.000	0.000
48	E	45	GLY	0	-0.029	-0.009	35.019	0.003	0.003	0.000	0.000	0.000	0.000
49	E	46	TYR	0	0.037	0.003	27.977	0.000	0.000	0.000	0.000	0.000	0.000
50	E	47	GLN	0	-0.003	0.001	31.645	0.009	0.009	0.000	0.000	0.000	0.000
51	E	48	PHE	0	0.007	0.008	28.099	-0.004	-0.004	0.000	0.000	0.000	0.000
52	E	49	PRO	0	0.010	-0.008	30.432	0.002	0.002	0.000	0.000	0.000	0.000
53	E	50	LEU	0	0.013	0.012	33.505	0.001	0.001	0.000	0.000	0.000	0.000
54	E	51	GLU	-1	-0.913	-0.959	35.024	-0.017	-0.017	0.000	0.000	0.000	0.000
55	E	52	ASN	0	-0.061	-0.052	30.133	-0.002	-0.002	0.000	0.000	0.000	0.000
56	E	53	GLU	-1	-0.884	-0.955	33.539	-0.020	-0.020	0.000	0.000	0.000	0.000
57	E	54	PRO	0	0.006	0.010	36.383	0.000	0.000	0.000	0.000	0.000	0.000
58	E	55	ASP	-1	-0.865	-0.938	33.104	-0.011	-0.011	0.000	0.000	0.000	0.000
59	E	56	PHE	0	0.020	0.012	28.923	-0.001	-0.001	0.000	0.000	0.000	0.000
60	E	57	ASP	-1	-0.790	-0.875	26.720	-0.019	-0.019	0.000	0.000	0.000	0.000
61	E	58	TRP	0	0.021	-0.006	28.611	-0.007	-0.007	0.000	0.000	0.000	0.000
62	E	59	SER	0	-0.052	-0.036	26.704	-0.005	-0.005	0.000	0.000	0.000	0.000
63	E	60	LEU	0	-0.008	-0.004	23.110	-0.006	-0.006	0.000	0.000	0.000	0.000
64	E	61	ILE	0	-0.042	-0.016	25.117	-0.009	-0.009	0.000	0.000	0.000	0.000
65	E	62	GLY	0	0.042	0.024	27.382	0.000	0.000	0.000	0.000	0.000	0.000
66	E	63	ALA	0	-0.091	-0.027	28.713	0.002	0.002	0.000	0.000	0.000	0.000
67	E	64	ARG	1	0.803	0.885	29.993	0.030	0.030	0.000	0.000	0.000	0.000
68	E	65	LYS	1	0.968	0.991	34.197	0.011	0.011	0.000	0.000	0.000	0.000
69	E	66	TRP	0	-0.004	-0.005	37.406	0.001	0.001	0.000	0.000	0.000	0.000
70	E	67	THR	0	0.035	0.019	40.487	-0.001	-0.001	0.000	0.000	0.000	0.000
71	E	68	ASN	0	-0.038	0.009	44.154	0.001	0.001	0.000	0.000	0.000	0.000
72	E	69	PRO	0	0.025	-0.005	47.055	0.001	0.001	0.000	0.000	0.000	0.000
73	E	70	GLU	-1	-0.918	-0.969	49.713	-0.012	-0.012	0.000	0.000	0.000	0.000
74	E	71	GLY	0	0.005	0.005	50.145	0.000	0.000	0.000	0.000	0.000	0.000
75	E	72	GLU	-1	-0.879	-0.917	46.208	-0.017	-0.017	0.000	0.000	0.000	0.000
76	E	73	GLU	-1	-0.894	-0.954	40.521	-0.014	-0.014	0.000	0.000	0.000	0.000
77	E	74	MET	0	-0.052	-0.010	42.093	-0.002	-0.002	0.000	0.000	0.000	0.000
78	E	75	ILE	0	0.007	0.009	35.861	0.000	0.000	0.000	0.000	0.000	0.000
79	E	76	LEU	0	-0.025	-0.017	36.782	-0.002	-0.002	0.000	0.000	0.000	0.000
80	E	77	HIS	0	-0.019	-0.025	30.617	-0.002	-0.002	0.000	0.000	0.000	0.000
81	E	78	ARG	1	0.978	0.982	30.813	0.059	0.059	0.000	0.000	0.000	0.000
82	E	79	GLY	0	0.025	0.022	35.280	0.000	0.000	0.000	0.000	0.000	0.000
83	E	80	HIS	0	-0.015	0.005	38.218	0.003	0.003	0.000	0.000	0.000	0.000
84	E	81	ALA	0	0.031	0.008	39.112	0.000	0.000	0.000	0.000	0.000	0.000
85	E	82	TYR	0	-0.072	-0.035	37.412	-0.001	-0.001	0.000	0.000	0.000	0.000
86	E	83	ARG	1	0.895	0.921	41.327	0.020	0.020	0.000	0.000	0.000	0.000
87	E	84	ARG	1	0.985	0.994	42.369	0.015	0.015	0.000	0.000	0.000	0.000
88	E	85	ARG	1	0.882	0.928	43.560	0.025	0.025	0.000	0.000	0.000	0.000
89	E	86	GLU	-1	-0.874	-0.934	44.211	-0.017	-0.017	0.000	0.000	0.000	0.000
90	E	87	LEU	0	-0.077	-0.047	44.547	-0.001	-0.001	0.000	0.000	0.000	0.000
91	E	88	GLU	-1	-0.904	-0.940	47.146	-0.017	-0.017	0.000	0.000	0.000	0.000
92	E	98	PRO	0	-0.007	-0.021	42.726	0.000	0.000	0.000	0.000	0.000	0.000
93	E	99	ALA	0	0.043	0.039	44.252	-0.001	-0.001	0.000	0.000	0.000	0.000
94	E	100	ALA	0	-0.048	-0.030	41.602	-0.001	-0.001	0.000	0.000	0.000	0.000
95	E	101	VAL	0	0.010	0.023	40.219	0.001	0.001	0.000	0.000	0.000	0.000
96	E	102	LYS	1	0.902	0.948	39.868	0.028	0.028	0.000	0.000	0.000	0.000
97	E	103	TYR	0	0.046	0.026	38.174	0.002	0.002	0.000	0.000	0.000	0.000
98	E	104	SER	0	-0.058	-0.026	40.108	-0.002	-0.002	0.000	0.000	0.000	0.000
99	E	105	ARG	1	1.007	1.007	39.508	0.037	0.037	0.000	0.000	0.000	0.000
100	E	106	GLY	0	0.007	0.010	44.168	-0.001	-0.001	0.000	0.000	0.000	0.000
101	E	125	TYR	0	-0.020	-0.018	44.547	0.000	0.000	0.000	0.000	0.000	0.000
102	E	126	VAL	0	0.012	0.013	39.611	-0.001	-0.001	0.000	0.000	0.000	0.000
103	E	127	THR	0	-0.057	-0.044	39.011	0.002	0.002	0.000	0.000	0.000	0.000
104	E	128	LEU	0	0.011	0.031	33.435	-0.002	-0.002	0.000	0.000	0.000	0.000
105	E	129	ALA	0	0.003	-0.014	34.270	-0.004	-0.004	0.000	0.000	0.000	0.000
106	E	130	ILE	0	-0.033	-0.017	35.722	0.004	0.004	0.000	0.000	0.000	0.000
107	E	131	PHE	0	-0.001	0.022	33.699	-0.003	-0.003	0.000	0.000	0.000	0.000
108	E	132	ARG	1	0.935	0.939	36.496	0.042	0.042	0.000	0.000	0.000	0.000
109	E	133	GLY	0	0.033	0.030	36.585	-0.003	-0.003	0.000	0.000	0.000	0.000
110	E	134	GLY	0	0.021	0.013	33.611	0.000	0.000	0.000	0.000	0.000	0.000
111	E	135	LYS	1	0.934	0.974	26.939	0.036	0.036	0.000	0.000	0.000	0.000
112	E	136	ARG	1	0.920	0.949	30.654	0.010	0.010	0.000	0.000	0.000	0.000
113	E	137	GLN	0	-0.043	-0.028	25.490	-0.004	-0.004	0.000	0.000	0.000	0.000
114	E	138	GLU	-1	-0.834	-0.923	23.203	-0.035	-0.035	0.000	0.000	0.000	0.000
115	E	139	ARG	1	0.952	0.985	21.201	0.074	0.074	0.000	0.000	0.000	0.000
116	E	140	TYR	0	-0.035	-0.026	23.972	-0.006	-0.006	0.000	0.000	0.000	0.000
117	E	141	ALA	0	0.033	0.036	26.801	0.000	0.000	0.000	0.000	0.000	0.000
118	E	142	VAL	0	-0.024	-0.012	27.178	-0.001	-0.001	0.000	0.000	0.000	0.000
119	E	143	PRO	0	-0.021	0.001	25.039	0.002	0.002	0.000	0.000	0.000	0.000
120	E	144	GLY	0	0.003	0.006	27.147	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:-2:PRO)