FMO DATABASE

FMODB ID: 66V4Z

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-973569.555804
FMO2-HF: Nuclear repulsion	925956.890575
FMO2-HF: Total energy	-47612.665229
FMO2-MP2: Total energy	-47753.560134

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.
-3.202	1.698	1.261	-2.522	-3.64	-0.004

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 : 0.028 / q_NPA : 0.013

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	-0.007	-0.005	2.359	-4.317	0.320	1.262	-2.499	-3.401	-0.004
4	E	1	MET	0	0.014	0.025	4.260	0.377	0.640	-0.001	-0.023	-0.239	0.000
5	E	2	LEU	0	-0.044	-0.014	6.693	0.121	0.121	0.000	0.000	0.000	0.000
6	E	3	HIS	1	0.816	0.882	9.749	0.700	0.700	0.000	0.000	0.000	0.000
7	E	4	ILE	0	0.009	0.022	13.589	0.010	0.010	0.000	0.000	0.000	0.000
8	E	5	GLU	-1	-0.830	-0.900	16.939	-0.150	-0.150	0.000	0.000	0.000	0.000
9	E	6	PHE	0	-0.005	-0.002	19.041	0.011	0.011	0.000	0.000	0.000	0.000
10	E	7	ILE	0	-0.009	0.003	23.145	-0.002	-0.002	0.000	0.000	0.000	0.000
11	E	8	THR	0	-0.019	-0.017	25.477	0.005	0.005	0.000	0.000	0.000	0.000
12	E	9	ASP	-1	-0.827	-0.919	27.902	-0.042	-0.042	0.000	0.000	0.000	0.000
13	E	10	LEU	0	-0.054	-0.027	30.719	0.002	0.002	0.000	0.000	0.000	0.000
14	E	11	GLY	0	-0.018	-0.002	31.182	0.000	0.000	0.000	0.000	0.000	0.000
15	E	12	ALA	0	-0.042	-0.008	27.732	-0.005	-0.005	0.000	0.000	0.000	0.000
16	E	13	LYS	1	0.870	0.911	24.033	0.141	0.141	0.000	0.000	0.000	0.000
17	E	14	VAL	0	0.007	0.011	20.992	-0.006	-0.006	0.000	0.000	0.000	0.000
18	E	15	THR	0	0.010	-0.006	16.463	0.007	0.007	0.000	0.000	0.000	0.000
19	E	16	VAL	0	-0.028	-0.008	15.645	0.005	0.005	0.000	0.000	0.000	0.000
20	E	17	ASP	-1	-0.812	-0.895	11.238	-0.453	-0.453	0.000	0.000	0.000	0.000
21	E	18	VAL	0	-0.041	-0.028	10.818	0.085	0.085	0.000	0.000	0.000	0.000
22	E	19	GLU	-1	-0.892	-0.943	6.275	0.340	0.340	0.000	0.000	0.000	0.000
23	E	20	SER	0	0.008	-0.023	6.028	-0.282	-0.282	0.000	0.000	0.000	0.000
24	E	21	ALA	0	0.017	-0.011	7.908	0.103	0.103	0.000	0.000	0.000	0.000
25	E	22	ASP	-1	-0.861	-0.903	10.499	0.076	0.076	0.000	0.000	0.000	0.000
26	E	23	LYS	1	0.889	0.945	10.769	-0.104	-0.104	0.000	0.000	0.000	0.000
27	E	24	LEU	0	0.001	0.009	13.311	-0.001	-0.001	0.000	0.000	0.000	0.000
28	E	25	LEU	0	0.009	-0.015	14.823	0.013	0.013	0.000	0.000	0.000	0.000
29	E	26	ASP	-1	-0.889	-0.940	16.457	0.017	0.017	0.000	0.000	0.000	0.000
30	E	27	VAL	0	0.014	0.004	14.595	0.008	0.008	0.000	0.000	0.000	0.000
31	E	28	GLN	0	-0.009	-0.016	17.773	-0.008	-0.008	0.000	0.000	0.000	0.000
32	E	29	ARG	1	0.843	0.908	20.454	0.028	0.028	0.000	0.000	0.000	0.000
33	E	30	GLN	0	-0.046	-0.011	18.868	-0.005	-0.005	0.000	0.000	0.000	0.000
34	E	31	TYR	0	0.013	-0.001	18.613	0.005	0.005	0.000	0.000	0.000	0.000
35	E	32	GLY	0	0.070	0.054	23.286	-0.001	-0.001	0.000	0.000	0.000	0.000
36	E	33	ARG	1	0.929	0.944	25.599	0.007	0.007	0.000	0.000	0.000	0.000
37	E	34	LEU	0	-0.024	-0.007	25.024	0.005	0.005	0.000	0.000	0.000	0.000
38	E	35	GLY	0	-0.045	-0.015	28.309	0.001	0.001	0.000	0.000	0.000	0.000
39	E	36	TRP	0	-0.034	-0.007	22.194	-0.005	-0.005	0.000	0.000	0.000	0.000
40	E	37	THR	0	-0.033	-0.011	26.329	0.000	0.000	0.000	0.000	0.000	0.000
41	E	38	SER	0	-0.001	-0.026	21.931	-0.009	-0.009	0.000	0.000	0.000	0.000
42	E	39	GLY	0	0.016	0.021	24.260	0.000	0.000	0.000	0.000	0.000	0.000
43	E	40	GLU	-1	-0.824	-0.907	25.889	-0.071	-0.071	0.000	0.000	0.000	0.000
44	E	41	VAL	0	-0.046	-0.011	29.288	-0.001	-0.001	0.000	0.000	0.000	0.000
45	E	42	PRO	0	-0.015	0.007	30.093	0.001	0.001	0.000	0.000	0.000	0.000
46	E	43	VAL	0	0.047	0.007	32.568	0.005	0.005	0.000	0.000	0.000	0.000
47	E	44	GLY	0	0.000	0.005	36.261	0.001	0.001	0.000	0.000	0.000	0.000
48	E	45	GLY	0	-0.021	-0.005	35.022	0.003	0.003	0.000	0.000	0.000	0.000
49	E	46	TYR	0	0.035	0.003	28.206	0.000	0.000	0.000	0.000	0.000	0.000
50	E	47	GLN	0	0.011	0.007	31.652	0.009	0.009	0.000	0.000	0.000	0.000
51	E	48	PHE	0	0.001	0.010	28.218	-0.004	-0.004	0.000	0.000	0.000	0.000
52	E	49	PRO	0	0.026	0.001	30.546	0.002	0.002	0.000	0.000	0.000	0.000
53	E	50	LEU	0	0.006	0.005	33.518	0.001	0.001	0.000	0.000	0.000	0.000
54	E	51	GLU	-1	-0.890	-0.954	34.733	-0.016	-0.016	0.000	0.000	0.000	0.000
55	E	52	ASN	0	-0.037	-0.036	29.756	0.000	0.000	0.000	0.000	0.000	0.000
56	E	53	GLU	-1	-0.789	-0.858	33.591	-0.020	-0.020	0.000	0.000	0.000	0.000
57	E	54	PRO	0	-0.007	0.006	36.386	0.000	0.000	0.000	0.000	0.000	0.000
58	E	55	ASP	-1	-0.824	-0.903	32.922	-0.008	-0.008	0.000	0.000	0.000	0.000
59	E	56	PHE	0	0.015	0.011	28.963	-0.001	-0.001	0.000	0.000	0.000	0.000
60	E	57	ASP	-1	-0.766	-0.854	26.659	-0.020	-0.020	0.000	0.000	0.000	0.000
61	E	58	TRP	0	0.027	-0.006	28.605	-0.008	-0.008	0.000	0.000	0.000	0.000
62	E	59	SER	0	-0.048	-0.035	26.610	-0.005	-0.005	0.000	0.000	0.000	0.000
63	E	60	LEU	0	-0.017	-0.007	23.222	-0.007	-0.007	0.000	0.000	0.000	0.000
64	E	61	ILE	0	-0.040	-0.020	25.114	-0.010	-0.010	0.000	0.000	0.000	0.000
65	E	62	GLY	0	0.042	0.026	27.394	0.000	0.000	0.000	0.000	0.000	0.000
66	E	63	ALA	0	-0.092	-0.030	28.708	0.002	0.002	0.000	0.000	0.000	0.000
67	E	64	ARG	1	0.807	0.889	29.980	0.033	0.033	0.000	0.000	0.000	0.000
68	E	65	LYS	1	0.908	0.952	34.189	0.013	0.013	0.000	0.000	0.000	0.000
69	E	66	TRP	0	-0.003	-0.007	37.398	0.001	0.001	0.000	0.000	0.000	0.000
70	E	67	THR	0	0.031	0.027	40.478	-0.001	-0.001	0.000	0.000	0.000	0.000
71	E	68	ASN	0	-0.050	-0.014	44.145	0.001	0.001	0.000	0.000	0.000	0.000
72	E	69	PRO	0	0.016	-0.011	47.046	0.001	0.001	0.000	0.000	0.000	0.000
73	E	70	GLU	-1	-0.889	-0.952	49.440	-0.013	-0.013	0.000	0.000	0.000	0.000
74	E	71	GLY	0	0.001	0.006	50.177	0.000	0.000	0.000	0.000	0.000	0.000
75	E	72	GLU	-1	-0.872	-0.913	46.205	-0.017	-0.017	0.000	0.000	0.000	0.000
76	E	73	GLU	-1	-0.852	-0.927	40.486	-0.015	-0.015	0.000	0.000	0.000	0.000
77	E	74	MET	0	-0.053	-0.007	42.085	-0.002	-0.002	0.000	0.000	0.000	0.000
78	E	75	ILE	0	0.002	0.005	35.846	0.000	0.000	0.000	0.000	0.000	0.000
79	E	76	LEU	0	-0.012	-0.009	36.823	-0.002	-0.002	0.000	0.000	0.000	0.000
80	E	77	HIS	0	-0.017	-0.028	30.742	-0.002	-0.002	0.000	0.000	0.000	0.000
81	E	78	ARG	1	0.841	0.898	29.630	0.070	0.070	0.000	0.000	0.000	0.000
82	E	79	GLY	0	0.035	0.022	35.276	0.000	0.000	0.000	0.000	0.000	0.000
83	E	80	HIS	0	-0.017	0.004	37.914	0.003	0.003	0.000	0.000	0.000	0.000
84	E	81	ALA	0	0.024	0.006	39.107	0.000	0.000	0.000	0.000	0.000	0.000
85	E	82	TYR	0	-0.068	-0.032	36.982	-0.001	-0.001	0.000	0.000	0.000	0.000
86	E	83	ARG	1	0.899	0.924	41.323	0.021	0.021	0.000	0.000	0.000	0.000
87	E	84	ARG	1	0.814	0.884	40.739	0.015	0.015	0.000	0.000	0.000	0.000
88	E	85	ARG	1	0.885	0.929	43.557	0.026	0.026	0.000	0.000	0.000	0.000
89	E	86	GLU	-1	-0.809	-0.895	44.210	-0.016	-0.016	0.000	0.000	0.000	0.000
90	E	87	LEU	0	-0.053	-0.036	44.655	-0.001	-0.001	0.000	0.000	0.000	0.000
91	E	88	GLU	-1	-0.910	-0.945	47.159	-0.016	-0.016	0.000	0.000	0.000	0.000
92	E	98	PRO	0	-0.010	-0.023	42.610	0.000	0.000	0.000	0.000	0.000	0.000
93	E	99	ALA	0	0.041	0.039	44.330	-0.001	-0.001	0.000	0.000	0.000	0.000
94	E	100	ALA	0	-0.046	-0.029	41.651	-0.001	-0.001	0.000	0.000	0.000	0.000
95	E	101	VAL	0	0.012	0.025	40.242	0.001	0.001	0.000	0.000	0.000	0.000
96	E	102	LYS	1	0.900	0.946	39.868	0.029	0.029	0.000	0.000	0.000	0.000
97	E	103	TYR	0	0.030	-0.004	38.282	0.002	0.002	0.000	0.000	0.000	0.000
98	E	104	SER	0	-0.059	-0.029	40.107	-0.002	-0.002	0.000	0.000	0.000	0.000
99	E	105	ARG	1	1.013	1.009	39.083	0.040	0.040	0.000	0.000	0.000	0.000
100	E	106	GLY	0	0.006	0.014	44.167	-0.001	-0.001	0.000	0.000	0.000	0.000
101	E	125	TYR	0	0.020	0.015	44.415	0.001	0.001	0.000	0.000	0.000	0.000
102	E	126	VAL	0	-0.029	-0.021	39.550	-0.001	-0.001	0.000	0.000	0.000	0.000
103	E	127	THR	0	-0.059	-0.040	39.018	0.002	0.002	0.000	0.000	0.000	0.000
104	E	128	LEU	0	0.009	0.029	33.526	-0.003	-0.003	0.000	0.000	0.000	0.000
105	E	129	ALA	0	-0.006	-0.019	34.191	-0.004	-0.004	0.000	0.000	0.000	0.000
106	E	130	ILE	0	-0.039	-0.021	35.723	0.005	0.005	0.000	0.000	0.000	0.000
107	E	131	PHE	0	0.014	0.021	33.523	-0.003	-0.003	0.000	0.000	0.000	0.000
108	E	132	ARG	1	0.913	0.934	36.496	0.043	0.043	0.000	0.000	0.000	0.000
109	E	133	GLY	0	0.034	0.028	36.576	-0.003	-0.003	0.000	0.000	0.000	0.000
110	E	134	GLY	0	0.018	0.011	33.611	0.000	0.000	0.000	0.000	0.000	0.000
111	E	135	LYS	1	0.931	0.968	27.107	0.030	0.030	0.000	0.000	0.000	0.000
112	E	136	ARG	1	0.871	0.922	31.016	0.007	0.007	0.000	0.000	0.000	0.000
113	E	137	GLN	0	-0.051	-0.022	25.994	-0.004	-0.004	0.000	0.000	0.000	0.000
114	E	138	GLU	-1	-0.804	-0.907	23.776	-0.032	-0.032	0.000	0.000	0.000	0.000
115	E	139	ARG	1	0.904	0.946	21.170	0.068	0.068	0.000	0.000	0.000	0.000
116	E	140	TYR	0	-0.034	-0.025	24.047	-0.006	-0.006	0.000	0.000	0.000	0.000
117	E	141	ALA	0	0.036	0.038	26.854	0.000	0.000	0.000	0.000	0.000	0.000
118	E	142	VAL	0	-0.010	-0.003	27.171	-0.001	-0.001	0.000	0.000	0.000	0.000
119	E	143	PRO	0	-0.021	0.001	24.991	0.002	0.002	0.000	0.000	0.000	0.000
120	E	144	GLY	0	0.008	0.008	27.136	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)