FMO DATABASE

FMODB ID: ZY5ZN

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	OptAll
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	-980723.00107
FMO2-HF: Nuclear repulsion	933110.084608
FMO2-HF: Total energy	-47612.916462
FMO2-MP2: Total energy	-47753.919171

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.
-3.189	1.353	0.84	-2.293	-3.09	-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 : 0.024 / q_NPA : 0.018

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	0	THR	0	0.002	-0.003	2.350	-3.879	0.440	0.841	-2.273	-2.887	-0.002
4	E	1	MET	0	-0.023	0.013	4.513	0.320	0.543	-0.001	-0.020	-0.203	0.000
5	E	2	LEU	0	-0.004	0.004	6.784	0.079	0.079	0.000	0.000	0.000	0.000
6	E	3	HIS	1	0.795	0.869	9.700	0.734	0.734	0.000	0.000	0.000	0.000
7	E	4	ILE	0	-0.002	0.016	13.534	0.011	0.011	0.000	0.000	0.000	0.000
8	E	5	GLU	-1	-0.829	-0.901	17.022	-0.172	-0.172	0.000	0.000	0.000	0.000
9	E	6	PHE	0	0.003	0.005	19.235	0.012	0.012	0.000	0.000	0.000	0.000
10	E	7	ILE	0	0.001	0.018	23.510	-0.004	-0.004	0.000	0.000	0.000	0.000
11	E	8	THR	0	-0.002	-0.014	25.606	0.005	0.005	0.000	0.000	0.000	0.000
12	E	9	ASP	-1	-0.824	-0.918	27.957	-0.047	-0.047	0.000	0.000	0.000	0.000
13	E	10	LEU	0	-0.048	-0.021	30.802	0.002	0.002	0.000	0.000	0.000	0.000
14	E	11	GLY	0	-0.012	-0.002	31.356	-0.001	-0.001	0.000	0.000	0.000	0.000
15	E	12	ALA	0	-0.029	-0.005	27.981	-0.005	-0.005	0.000	0.000	0.000	0.000
16	E	13	LYS	1	0.850	0.904	23.943	0.156	0.156	0.000	0.000	0.000	0.000
17	E	14	VAL	0	0.001	-0.004	21.310	-0.004	-0.004	0.000	0.000	0.000	0.000
18	E	15	THR	0	-0.006	-0.007	16.600	0.003	0.003	0.000	0.000	0.000	0.000
19	E	16	VAL	0	-0.024	-0.007	15.903	0.014	0.014	0.000	0.000	0.000	0.000
20	E	17	ASP	-1	-0.796	-0.885	11.287	-0.516	-0.516	0.000	0.000	0.000	0.000
21	E	18	VAL	0	-0.034	-0.026	10.914	0.089	0.089	0.000	0.000	0.000	0.000
22	E	19	GLU	-1	-0.894	-0.945	5.821	0.076	0.076	0.000	0.000	0.000	0.000
23	E	20	SER	0	-0.013	-0.043	5.969	-0.267	-0.267	0.000	0.000	0.000	0.000
24	E	21	ALA	0	0.030	0.002	7.990	0.078	0.078	0.000	0.000	0.000	0.000
25	E	22	ASP	-1	-0.821	-0.869	10.698	0.102	0.102	0.000	0.000	0.000	0.000
26	E	23	LYS	1	0.879	0.929	10.189	-0.140	-0.140	0.000	0.000	0.000	0.000
27	E	24	LEU	0	-0.019	-0.003	13.468	-0.005	-0.005	0.000	0.000	0.000	0.000
28	E	25	LEU	0	0.013	-0.009	14.982	0.008	0.008	0.000	0.000	0.000	0.000
29	E	26	ASP	-1	-0.891	-0.939	16.558	0.023	0.023	0.000	0.000	0.000	0.000
30	E	27	VAL	0	0.015	0.003	14.730	0.005	0.005	0.000	0.000	0.000	0.000
31	E	28	GLN	0	-0.001	-0.012	17.934	-0.006	-0.006	0.000	0.000	0.000	0.000
32	E	29	ARG	1	0.832	0.904	20.614	0.018	0.018	0.000	0.000	0.000	0.000
33	E	30	GLN	0	-0.031	-0.010	18.907	-0.007	-0.007	0.000	0.000	0.000	0.000
34	E	31	TYR	0	0.015	0.004	18.720	0.006	0.006	0.000	0.000	0.000	0.000
35	E	32	GLY	0	0.049	0.038	23.541	0.001	0.001	0.000	0.000	0.000	0.000
36	E	33	ARG	1	0.941	0.947	25.774	0.006	0.006	0.000	0.000	0.000	0.000
37	E	34	LEU	0	-0.042	-0.008	25.343	0.005	0.005	0.000	0.000	0.000	0.000
38	E	35	GLY	0	-0.031	-0.008	28.526	0.001	0.001	0.000	0.000	0.000	0.000
39	E	36	TRP	0	-0.045	-0.015	22.271	-0.006	-0.006	0.000	0.000	0.000	0.000
40	E	37	THR	0	-0.023	-0.007	26.657	0.002	0.002	0.000	0.000	0.000	0.000
41	E	38	SER	0	-0.009	-0.019	21.953	-0.009	-0.009	0.000	0.000	0.000	0.000
42	E	39	GLY	0	0.007	0.011	24.430	0.004	0.004	0.000	0.000	0.000	0.000
43	E	40	GLU	-1	-0.787	-0.875	25.799	-0.073	-0.073	0.000	0.000	0.000	0.000
44	E	41	VAL	0	-0.031	0.004	29.521	0.000	0.000	0.000	0.000	0.000	0.000
45	E	42	PRO	0	-0.025	0.004	30.607	0.000	0.000	0.000	0.000	0.000	0.000
46	E	43	VAL	0	0.032	-0.002	33.029	0.005	0.005	0.000	0.000	0.000	0.000
47	E	44	GLY	0	0.020	0.013	36.727	0.001	0.001	0.000	0.000	0.000	0.000
48	E	45	GLY	0	-0.010	0.019	35.379	0.004	0.004	0.000	0.000	0.000	0.000
49	E	46	TYR	0	0.008	-0.019	28.524	0.000	0.000	0.000	0.000	0.000	0.000
50	E	47	GLN	0	0.001	0.003	31.830	0.008	0.008	0.000	0.000	0.000	0.000
51	E	48	PHE	0	0.011	0.009	28.464	-0.004	-0.004	0.000	0.000	0.000	0.000
52	E	49	PRO	0	0.025	0.005	30.997	0.001	0.001	0.000	0.000	0.000	0.000
53	E	50	LEU	0	-0.001	0.004	34.006	0.001	0.001	0.000	0.000	0.000	0.000
54	E	51	GLU	-1	-0.842	-0.929	34.716	-0.007	-0.007	0.000	0.000	0.000	0.000
55	E	52	ASN	0	-0.024	-0.027	29.802	0.001	0.001	0.000	0.000	0.000	0.000
56	E	53	GLU	-1	-0.776	-0.843	33.697	-0.015	-0.015	0.000	0.000	0.000	0.000
57	E	54	PRO	0	-0.007	-0.001	36.219	0.000	0.000	0.000	0.000	0.000	0.000
58	E	55	ASP	-1	-0.798	-0.874	32.791	-0.001	-0.001	0.000	0.000	0.000	0.000
59	E	56	PHE	0	0.015	0.013	28.946	0.000	0.000	0.000	0.000	0.000	0.000
60	E	57	ASP	-1	-0.783	-0.857	26.644	-0.014	-0.014	0.000	0.000	0.000	0.000
61	E	58	TRP	0	0.024	-0.010	28.343	-0.008	-0.008	0.000	0.000	0.000	0.000
62	E	59	SER	0	-0.037	-0.028	26.462	-0.006	-0.006	0.000	0.000	0.000	0.000
63	E	60	LEU	0	-0.020	-0.010	23.104	-0.008	-0.008	0.000	0.000	0.000	0.000
64	E	61	ILE	0	-0.050	-0.021	25.350	-0.009	-0.009	0.000	0.000	0.000	0.000
65	E	62	GLY	0	0.067	0.032	27.338	0.000	0.000	0.000	0.000	0.000	0.000
66	E	63	ALA	0	-0.097	-0.025	28.677	0.003	0.003	0.000	0.000	0.000	0.000
67	E	64	ARG	1	0.803	0.886	30.267	0.033	0.033	0.000	0.000	0.000	0.000
68	E	65	LYS	1	0.913	0.954	34.125	0.010	0.010	0.000	0.000	0.000	0.000
69	E	66	TRP	0	0.007	-0.005	37.556	0.000	0.000	0.000	0.000	0.000	0.000
70	E	67	THR	0	0.013	0.014	40.709	0.000	0.000	0.000	0.000	0.000	0.000
71	E	68	ASN	0	-0.021	-0.007	44.329	0.001	0.001	0.000	0.000	0.000	0.000
72	E	69	PRO	0	0.006	-0.015	46.910	0.001	0.001	0.000	0.000	0.000	0.000
73	E	70	GLU	-1	-0.870	-0.931	49.278	-0.012	-0.012	0.000	0.000	0.000	0.000
74	E	71	GLY	0	-0.021	0.003	50.037	0.000	0.000	0.000	0.000	0.000	0.000
75	E	72	GLU	-1	-0.882	-0.928	46.320	-0.016	-0.016	0.000	0.000	0.000	0.000
76	E	73	GLU	-1	-0.849	-0.930	40.673	-0.012	-0.012	0.000	0.000	0.000	0.000
77	E	74	MET	0	-0.064	-0.010	41.997	-0.002	-0.002	0.000	0.000	0.000	0.000
78	E	75	ILE	0	-0.003	0.000	35.646	0.000	0.000	0.000	0.000	0.000	0.000
79	E	76	LEU	0	0.000	0.000	36.966	-0.002	-0.002	0.000	0.000	0.000	0.000
80	E	77	HIS	0	-0.002	-0.028	31.034	-0.002	-0.002	0.000	0.000	0.000	0.000
81	E	78	ARG	1	0.833	0.872	29.466	0.073	0.073	0.000	0.000	0.000	0.000
82	E	79	GLY	0	0.032	0.020	34.922	0.000	0.000	0.000	0.000	0.000	0.000
83	E	80	HIS	0	-0.047	-0.010	37.949	0.003	0.003	0.000	0.000	0.000	0.000
84	E	81	ALA	0	0.032	0.009	38.785	0.000	0.000	0.000	0.000	0.000	0.000
85	E	82	TYR	0	-0.062	-0.033	37.107	-0.001	-0.001	0.000	0.000	0.000	0.000
86	E	83	ARG	1	0.912	0.949	41.236	0.020	0.020	0.000	0.000	0.000	0.000
87	E	84	ARG	1	0.809	0.865	40.620	0.011	0.011	0.000	0.000	0.000	0.000
88	E	85	ARG	1	0.877	0.925	43.456	0.024	0.024	0.000	0.000	0.000	0.000
89	E	86	GLU	-1	-0.804	-0.888	43.963	-0.013	-0.013	0.000	0.000	0.000	0.000
90	E	87	LEU	0	-0.051	-0.034	44.900	-0.001	-0.001	0.000	0.000	0.000	0.000
91	E	88	GLU	-1	-0.858	-0.926	46.923	-0.012	-0.012	0.000	0.000	0.000	0.000
92	E	98	PRO	0	-0.015	-0.028	43.238	0.000	0.000	0.000	0.000	0.000	0.000
93	E	99	ALA	0	0.020	0.028	44.840	-0.001	-0.001	0.000	0.000	0.000	0.000
94	E	100	ALA	0	-0.057	-0.026	41.852	-0.001	-0.001	0.000	0.000	0.000	0.000
95	E	101	VAL	0	0.008	0.020	40.087	0.001	0.001	0.000	0.000	0.000	0.000
96	E	102	LYS	1	0.889	0.945	39.974	0.026	0.026	0.000	0.000	0.000	0.000
97	E	103	TYR	0	0.013	-0.005	38.181	0.002	0.002	0.000	0.000	0.000	0.000
98	E	104	SER	0	-0.069	-0.039	39.879	-0.003	-0.003	0.000	0.000	0.000	0.000
99	E	105	ARG	1	0.956	0.987	39.191	0.040	0.040	0.000	0.000	0.000	0.000
100	E	106	GLY	0	0.047	0.023	44.473	-0.001	-0.001	0.000	0.000	0.000	0.000
101	E	125	TYR	0	0.008	0.009	44.590	0.001	0.001	0.000	0.000	0.000	0.000
102	E	126	VAL	0	-0.033	-0.016	39.870	-0.002	-0.002	0.000	0.000	0.000	0.000
103	E	127	THR	0	-0.052	-0.056	39.050	0.003	0.003	0.000	0.000	0.000	0.000
104	E	128	LEU	0	0.006	0.029	33.379	-0.003	-0.003	0.000	0.000	0.000	0.000
105	E	129	ALA	0	-0.006	-0.013	34.255	-0.004	-0.004	0.000	0.000	0.000	0.000
106	E	130	ILE	0	-0.043	-0.023	35.707	0.004	0.004	0.000	0.000	0.000	0.000
107	E	131	PHE	0	0.012	0.016	33.263	-0.003	-0.003	0.000	0.000	0.000	0.000
108	E	132	ARG	1	0.924	0.939	36.773	0.038	0.038	0.000	0.000	0.000	0.000
109	E	133	GLY	0	0.031	0.026	36.714	-0.002	-0.002	0.000	0.000	0.000	0.000
110	E	134	GLY	0	0.014	0.004	33.825	0.000	0.000	0.000	0.000	0.000	0.000
111	E	135	LYS	1	0.899	0.954	27.287	0.014	0.014	0.000	0.000	0.000	0.000
112	E	136	ARG	1	0.828	0.874	31.052	-0.002	-0.002	0.000	0.000	0.000	0.000
113	E	137	GLN	0	-0.046	-0.001	26.349	-0.001	-0.001	0.000	0.000	0.000	0.000
114	E	138	GLU	-1	-0.784	-0.897	24.623	-0.015	-0.015	0.000	0.000	0.000	0.000
115	E	139	ARG	1	0.904	0.935	21.591	0.049	0.049	0.000	0.000	0.000	0.000
116	E	140	TYR	0	-0.039	-0.031	23.914	-0.006	-0.006	0.000	0.000	0.000	0.000
117	E	141	ALA	0	0.040	0.041	26.735	-0.002	-0.002	0.000	0.000	0.000	0.000
118	E	142	VAL	0	0.004	0.002	27.093	-0.001	-0.001	0.000	0.000	0.000	0.000
119	E	143	PRO	0	-0.033	-0.009	24.807	0.003	0.003	0.000	0.000	0.000	0.000
120	E	144	GLY	0	-0.008	0.005	26.925	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:-2:PRO)