FMO DATABASE

FMODB ID: G5861

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1728468.05709
FMO2-HF: Nuclear repulsion	1662583.360371
FMO2-HF: Total energy	-65884.696718
FMO2-MP2: Total energy	-66076.714384

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.
-6.458	-1.22	2.459	-2.185	-5.513	-0.014

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 : 0.016 / q_NPA : -0.004

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	0.004	0.022	2.738	-2.720	0.555	0.839	-1.248	-2.866	-0.008
4	A	4	ILE	0	0.002	-0.015	4.322	-0.003	0.161	0.000	-0.027	-0.137	0.000
5	A	5	PRO	0	0.017	0.016	6.981	0.218	0.218	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.026	-0.027	10.073	0.023	0.023	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.936	0.975	6.878	0.197	0.197	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.011	0.008	8.001	-0.064	-0.064	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.005	0.009	7.146	0.167	0.167	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.025	0.014	4.633	-0.105	0.080	0.000	-0.020	-0.165	0.000
11	A	11	GLU	-1	-0.796	-0.858	7.289	0.299	0.299	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.005	-0.006	9.573	0.096	0.096	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.002	0.007	11.819	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.040	0.018	14.759	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	CYS	0	-0.078	-0.026	17.351	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.074	0.028	19.972	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.045	-0.018	21.646	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.027	-0.032	23.202	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.875	-0.936	26.781	0.024	0.024	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.080	-0.036	29.475	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.849	-0.923	29.251	0.058	0.058	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.002	-0.012	25.469	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.896	0.940	24.899	-0.067	-0.067	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.960	-0.977	19.940	0.235	0.235	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.031	-0.001	16.937	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.031	-0.004	16.450	0.056	0.056	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.011	0.018	11.796	-0.037	-0.037	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.826	0.864	14.737	-0.618	-0.618	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.860	-0.923	17.871	0.200	0.200	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.046	-0.028	18.030	-0.048	-0.048	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.011	0.005	19.272	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.028	-0.019	20.186	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.854	0.911	21.188	-0.087	-0.087	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.007	-0.020	18.950	0.011	0.011	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.014	-0.006	16.058	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.015	0.009	16.235	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.007	0.010	10.844	0.011	0.011	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.047	-0.032	13.450	-0.056	-0.056	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.041	0.018	9.724	0.011	0.011	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.062	-0.045	13.676	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.013	0.007	15.537	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.010	-0.013	16.861	0.027	0.027	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.714	-0.872	20.134	-0.093	-0.093	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.038	0.023	22.900	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.064	-0.030	23.611	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.004	-0.011	26.021	0.009	0.009	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.006	-0.018	24.886	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.066	-0.024	22.744	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.140	0.084	23.590	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.009	-0.021	25.812	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.722	-0.807	19.548	-0.251	-0.251	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.023	0.009	20.797	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.018	-0.009	23.358	0.013	0.013	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.012	-0.001	25.175	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.003	-0.011	20.489	0.007	0.007	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.006	0.008	24.690	0.015	0.015	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.820	-0.903	26.826	-0.050	-0.050	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.846	-0.912	27.441	-0.061	-0.061	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.006	-0.001	26.175	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.858	-0.928	27.962	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.013	-0.003	27.905	0.009	0.009	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.011	-0.005	22.137	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.928	0.963	26.270	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.045	-0.008	28.351	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.849	0.919	25.314	0.060	0.060	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.018	0.009	24.983	0.009	0.009	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.072	-0.024	20.641	0.005	0.005	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.042	-0.015	20.761	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.026	0.004	19.858	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.007	-0.008	16.868	0.015	0.015	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.031	0.035	17.052	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.080	-0.037	14.087	0.035	0.035	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.081	0.028	14.893	-0.046	-0.046	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.016	0.002	13.676	0.024	0.024	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.847	-0.890	15.356	-0.130	-0.130	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.031	-0.029	18.766	0.029	0.029	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.952	0.965	21.302	-0.071	-0.071	0.000	0.000	0.000	0.000
78	A	78	TYR	0	0.000	-0.014	22.940	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.025	0.029	23.012	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.071	0.028	18.612	0.020	0.020	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.039	-0.009	24.264	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.009	0.004	27.590	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	TRP	0	0.015	0.015	22.252	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.068	-0.042	27.217	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.913	0.963	29.510	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.001	0.021	30.719	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.748	-0.889	32.315	-0.050	-0.050	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.784	0.864	30.625	0.054	0.054	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.858	0.917	33.302	0.042	0.042	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.045	-0.013	34.627	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.029	0.029	31.081	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.027	-0.015	29.262	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.024	-0.003	24.989	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.064	-0.039	29.159	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.940	-0.960	31.233	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.041	-0.017	24.312	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.873	0.927	28.240	0.032	0.032	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.031	-0.020	21.866	0.006	0.006	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.010	-0.003	21.085	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.010	0.021	20.646	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.021	0.002	14.629	0.018	0.018	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.009	0.008	17.291	-0.031	-0.031	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.773	-0.901	11.453	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.003	0.004	14.531	-0.050	-0.050	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.038	-0.025	14.041	-0.035	-0.035	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.871	0.932	10.833	0.210	0.210	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.052	-0.014	9.210	-0.107	-0.107	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.066	0.023	7.918	0.036	0.036	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.034	0.010	7.720	0.030	0.030	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.916	0.959	5.186	0.206	0.206	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.043	-0.013	3.219	-2.766	-1.937	0.032	-0.308	-0.553	-0.003
112	A	112	TYR	0	-0.059	-0.059	3.146	-0.078	1.174	0.076	-0.583	-0.744	-0.005
113	A	113	GLY	0	-0.014	-0.011	2.268	-1.143	-0.691	1.400	-0.979	-0.874	0.002
114	A	114	VAL	0	0.001	0.006	2.967	1.034	0.115	0.112	0.980	-0.174	0.000
115	A	115	LEU	0	-0.069	-0.036	6.243	0.395	0.395	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.751	-0.852	8.247	-0.814	-0.814	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.970	-0.997	9.382	-0.918	-0.918	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.981	-0.976	11.364	-0.366	-0.366	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.938	-0.960	14.368	-0.248	-0.248	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.071	-0.025	13.554	0.058	0.058	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.026	-0.031	13.809	0.032	0.032	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.037	0.017	10.724	-0.087	-0.087	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.030	0.007	9.532	0.100	0.100	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.786	0.870	11.781	0.353	0.353	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.018	0.018	10.247	-0.048	-0.048	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.054	-0.035	11.231	0.109	0.109	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.043	0.015	6.899	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.002	0.011	12.384	0.064	0.064	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.007	-0.005	11.752	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.800	-0.887	14.416	0.051	0.051	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.066	0.057	16.478	0.042	0.042	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.919	0.959	16.891	-0.071	-0.071	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.022	0.011	14.085	0.043	0.043	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.049	-0.024	11.422	0.086	0.086	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.019	0.010	7.386	-0.042	-0.042	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.796	0.865	10.745	-0.036	-0.036	0.000	0.000	0.000	0.000
137	A	137	GLN	0	0.011	0.014	12.970	-0.040	-0.040	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.000	0.008	7.738	0.039	0.039	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.010	-0.015	11.121	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.003	-0.006	7.816	0.008	0.008	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.085	-0.033	11.326	-0.023	-0.023	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.788	-0.909	13.601	-0.522	-0.522	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.807	0.871	13.291	0.588	0.588	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.018	-0.004	16.814	0.043	0.043	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.010	0.008	18.955	0.036	0.036	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.018	0.021	18.394	-0.031	-0.031	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.754	0.831	14.766	0.299	0.299	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.029	0.021	20.040	0.025	0.025	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.058	0.028	22.061	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.863	-0.939	24.182	-0.111	-0.111	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.803	-0.863	20.462	-0.211	-0.211	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.025	-0.025	19.015	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.014	-0.002	21.247	0.012	0.012	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.839	0.891	21.965	0.194	0.194	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.046	-0.026	18.094	0.006	0.006	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.019	-0.017	20.124	0.011	0.011	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.815	-0.895	22.326	-0.054	-0.054	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.034	-0.010	22.589	0.009	0.009	0.000	0.000	0.000	0.000
159	A	159	PHE	0	-0.013	-0.017	16.949	0.006	0.006	0.000	0.000	0.000	0.000
160	A	160	GLN	0	-0.008	-0.016	21.401	0.013	0.013	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.059	-0.025	23.997	0.011	0.011	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.009	-0.023	21.687	0.007	0.007	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.921	-0.935	22.236	0.033	0.033	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.882	0.953	23.706	0.028	0.028	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.035	-0.021	27.031	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.039	0.025	25.512	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-1.044	-1.006	26.322	-0.054	-0.054	0.000	0.000	0.000	0.000

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