FMO DATABASE

FMODB ID: 89G5Y

Calculation Name: 5JLY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JLY

Chain ID: A

ChEMBL ID:

UniProt ID: Q75UG3

Base Structure: X-ray

Registration Date: 2023-09-22

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	167
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1731279.744129
FMO2-HF: Nuclear repulsion	1665394.478693
FMO2-HF: Total energy	-65885.265436
FMO2-MP2: Total energy	-66077.290958

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-8.266	-2.974	5.447	-2.475	-8.262	-0.027

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.010

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	3	LEU	0	-0.019	0.008	2.580	-3.211	0.615	1.222	-1.491	-3.557	-0.006
4	A	4	ILE	0	0.001	-0.015	4.172	0.135	0.335	0.001	-0.033	-0.167	0.000
5	A	5	PRO	0	0.017	0.018	6.827	0.225	0.225	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.013	-0.016	9.765	0.020	0.020	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.940	0.976	6.867	0.257	0.257	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.012	0.011	7.800	-0.072	-0.072	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.017	0.014	6.960	0.157	0.157	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.011	0.008	4.103	-0.128	0.161	0.005	-0.042	-0.252	0.000
11	A	11	GLU	-1	-0.794	-0.864	6.640	0.240	0.240	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.022	-0.012	8.921	0.104	0.104	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.027	-0.014	11.267	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.050	0.034	14.495	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	15	CYS	0	-0.074	-0.034	17.209	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.073	0.036	19.522	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.045	-0.027	21.173	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.019	-0.004	22.764	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.882	-0.935	26.178	0.034	0.034	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.056	-0.021	28.883	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.808	-0.903	29.175	0.062	0.062	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.005	-0.019	25.171	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.836	0.892	24.222	-0.079	-0.079	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.948	-0.968	19.712	0.239	0.239	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.022	0.002	16.737	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.019	-0.012	15.438	0.042	0.042	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.004	0.015	11.207	-0.043	-0.043	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.830	0.863	14.592	-0.662	-0.662	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.844	-0.914	17.663	0.220	0.220	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.042	-0.023	17.411	-0.051	-0.051	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.014	0.003	19.379	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.014	-0.010	20.262	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.855	0.914	20.982	-0.105	-0.105	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.007	-0.024	18.465	0.014	0.014	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.007	0.002	15.316	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.009	0.000	15.920	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.006	0.018	10.399	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.042	-0.030	13.037	-0.053	-0.053	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.021	0.008	9.434	0.012	0.012	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.044	-0.036	13.257	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.022	0.023	15.416	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.006	-0.007	16.557	0.027	0.027	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.740	-0.886	19.454	-0.083	-0.083	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.039	0.004	22.255	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.052	-0.018	23.169	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.006	-0.012	25.641	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.001	-0.009	24.545	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.014	0.010	22.230	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.104	0.061	23.455	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.011	-0.019	25.485	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.755	-0.818	19.351	-0.241	-0.241	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.017	0.003	20.055	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.000	0.001	22.769	0.013	0.013	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.008	0.009	24.909	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.001	-0.014	20.000	0.009	0.009	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.008	0.014	24.022	0.017	0.017	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.834	-0.889	26.256	-0.042	-0.042	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.854	-0.927	27.277	-0.051	-0.051	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.004	0.003	25.316	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.832	-0.932	27.177	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.033	-0.008	27.279	0.008	0.008	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.045	0.010	21.494	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.926	0.975	25.678	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.036	-0.019	27.735	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.811	0.896	24.996	0.045	0.045	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.038	-0.006	24.867	0.008	0.008	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.073	-0.026	20.297	0.007	0.007	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.047	-0.022	20.318	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.030	0.013	19.270	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.001	-0.001	16.371	0.017	0.017	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.031	0.035	16.752	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.073	-0.039	13.549	0.033	0.033	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.063	0.018	14.685	-0.041	-0.041	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.042	0.024	13.019	0.031	0.031	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.842	-0.892	14.853	-0.139	-0.139	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.039	-0.035	18.388	0.031	0.031	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.958	0.980	21.019	-0.077	-0.077	0.000	0.000	0.000	0.000
78	A	78	TYR	0	0.008	-0.004	22.554	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.007	0.022	22.312	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.057	0.020	18.139	0.023	0.023	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.028	-0.011	23.849	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.012	0.010	27.170	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	TRP	0	0.026	0.015	22.087	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.030	-0.030	26.859	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.808	0.919	29.217	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.019	0.005	30.240	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.758	-0.894	31.891	-0.047	-0.047	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.770	0.848	29.970	0.046	0.046	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.851	0.911	32.849	0.037	0.037	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.062	-0.025	34.175	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.025	0.027	30.649	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.013	-0.008	28.965	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.011	-0.004	24.586	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.032	-0.015	28.698	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.922	-0.958	30.400	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.035	-0.010	23.791	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.841	0.921	27.488	0.025	0.025	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.009	-0.005	21.409	0.005	0.005	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.018	-0.008	20.224	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.015	0.030	19.964	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.027	-0.003	14.192	0.020	0.020	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.013	0.014	16.575	-0.036	-0.036	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.715	-0.843	10.789	-0.029	-0.029	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.006	0.011	13.886	-0.056	-0.056	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.001	-0.025	13.390	-0.044	-0.044	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.820	0.911	10.382	0.182	0.182	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.030	0.006	8.830	-0.158	-0.158	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.018	-0.006	7.502	-0.042	-0.042	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.045	0.010	7.065	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.857	0.925	4.577	0.048	0.135	-0.001	-0.014	-0.072	0.000
111	A	111	ALA	0	-0.031	-0.011	2.665	-5.193	-3.516	0.346	-0.774	-1.249	-0.010
112	A	112	TYR	0	-0.030	-0.051	2.726	-1.073	0.941	0.439	-1.048	-1.404	-0.013
113	A	113	GLY	0	-0.031	-0.018	2.148	-0.997	-0.960	3.110	-1.813	-1.335	0.003
114	A	114	VAL	0	0.003	-0.003	2.707	3.266	0.428	0.325	2.740	-0.226	-0.001
115	A	115	LEU	0	-0.090	-0.038	6.198	0.374	0.374	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.754	-0.849	7.895	-0.803	-0.803	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.967	-0.997	9.561	-0.879	-0.879	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.988	-0.978	11.388	-0.322	-0.322	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.964	-0.987	14.602	-0.244	-0.244	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.034	-0.004	13.346	0.049	0.049	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.037	-0.031	13.361	0.014	0.014	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.016	0.008	10.693	-0.096	-0.096	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.058	0.018	9.618	0.097	0.097	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.782	0.862	11.616	0.332	0.332	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.000	-0.003	9.909	-0.022	-0.022	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.035	-0.026	10.722	0.114	0.114	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.034	0.016	6.547	0.008	0.008	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.002	0.008	12.036	0.056	0.056	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.003	-0.001	11.346	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.753	-0.857	14.263	0.072	0.072	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.019	0.019	16.388	0.046	0.046	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.814	0.887	16.781	-0.080	-0.080	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.043	0.028	13.851	0.042	0.042	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.059	-0.022	11.388	0.093	0.093	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.029	0.016	6.958	-0.042	-0.042	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.788	0.863	10.542	-0.066	-0.066	0.000	0.000	0.000	0.000
137	A	137	GLN	0	0.008	0.016	12.751	-0.043	-0.043	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.004	0.006	7.442	0.061	0.061	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.002	-0.010	10.544	-0.035	-0.035	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.003	-0.011	7.364	0.017	0.017	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.065	-0.018	10.840	-0.034	-0.034	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.792	-0.911	13.299	-0.508	-0.508	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.806	0.880	13.088	0.573	0.573	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.009	-0.001	16.790	0.041	0.041	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.033	-0.004	18.334	0.033	0.033	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.027	0.024	18.185	-0.025	-0.025	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.752	0.834	14.471	0.284	0.284	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.029	-0.016	19.811	0.020	0.020	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.058	0.027	21.458	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.820	-0.905	23.533	-0.115	-0.115	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.781	-0.854	20.125	-0.197	-0.197	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.027	-0.025	18.349	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.029	-0.008	20.629	0.014	0.014	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.852	0.890	21.834	0.182	0.182	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.037	-0.018	17.619	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.020	-0.011	19.537	0.012	0.012	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.824	-0.902	21.717	-0.044	-0.044	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.019	-0.002	22.363	0.008	0.008	0.000	0.000	0.000	0.000
159	A	159	PHE	0	-0.013	-0.021	16.521	0.007	0.007	0.000	0.000	0.000	0.000
160	A	160	GLN	0	0.005	-0.004	20.884	0.015	0.015	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.024	-0.001	23.652	0.011	0.011	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.018	-0.021	20.919	0.006	0.006	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.860	-0.905	21.598	0.055	0.055	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.853	0.933	23.270	0.016	0.016	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.034	-0.014	26.691	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.020	0.031	24.867	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-1.052	-1.027	25.780	-0.055	-0.055	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)