FMO DATABASE

FMODB ID: 5JQRZ

Calculation Name: 1RCU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RCU

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X0E5

Base Structure: X-ray

Registration Date: 2023-09-23

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	170
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1705048.547487
FMO2-HF: Nuclear repulsion	1641365.694367
FMO2-HF: Total energy	-63682.85312
FMO2-MP2: Total energy	-63870.623827

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.
-4.993	-1.55	0.19	-1.503	-2.13	-0.008

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 : 0.004 / 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	A	3	LYS	1	0.914	0.967	3.800	0.221	1.507	0.000	-0.513	-0.773	0.002
4	A	4	VAL	0	0.015	0.011	6.303	0.642	0.642	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.019	-0.005	9.327	-0.062	-0.062	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.023	-0.008	12.616	0.105	0.105	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.008	-0.007	15.126	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.063	0.003	18.796	0.022	0.022	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.024	0.009	21.991	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.024	0.005	23.968	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.009	0.001	25.921	0.016	0.016	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.006	-0.020	27.556	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.093	0.042	24.341	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.058	-0.042	27.412	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.933	0.979	30.590	0.145	0.145	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.025	0.017	30.679	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.068	-0.040	29.225	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.025	0.001	24.910	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.047	-0.020	26.566	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.793	-0.882	28.228	-0.140	-0.140	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.027	-0.015	24.072	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.957	0.988	23.415	0.175	0.175	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.889	-0.940	22.494	-0.177	-0.177	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.045	0.027	21.180	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	25	CYS	0	-0.061	-0.026	19.086	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.003	-0.011	17.685	-0.046	-0.046	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.924	-0.967	17.229	-0.186	-0.186	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.023	0.011	13.907	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.006	0.002	13.255	-0.065	-0.065	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.853	0.903	12.234	0.167	0.167	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.034	-0.031	12.284	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.021	-0.004	8.909	0.014	0.014	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.002	0.011	7.662	-0.197	-0.197	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.913	0.952	8.184	0.173	0.173	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.811	0.898	7.922	-0.088	-0.088	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.001	0.011	4.803	0.532	0.532	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.047	-0.024	2.815	-4.702	-2.896	0.188	-0.938	-1.056	-0.010
38	A	38	LEU	0	-0.029	-0.007	3.776	0.090	0.441	0.002	-0.052	-0.301	0.000
39	A	39	VAL	0	0.022	0.007	5.457	0.324	0.324	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.019	0.012	7.211	0.087	0.087	0.000	0.000	0.000	0.000
41	A	41	ASN	0	0.049	0.018	11.609	0.130	0.130	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.030	-0.003	15.383	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.030	0.001	17.740	0.042	0.042	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.829	0.903	19.051	0.301	0.301	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.745	-0.880	21.887	-0.277	-0.277	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.016	0.001	22.843	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.032	-0.001	19.433	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	MET	0	-0.052	-0.001	18.389	-0.037	-0.037	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.902	-0.929	18.232	-0.325	-0.325	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.006	-0.004	19.575	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.017	0.014	14.197	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.004	-0.023	14.899	-0.082	-0.082	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.045	-0.016	15.672	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.022	0.010	16.411	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.033	-0.007	10.465	0.009	0.009	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.857	0.924	12.811	0.515	0.515	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.824	-0.869	14.857	-0.245	-0.245	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.087	-0.045	13.016	0.048	0.048	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.017	-0.001	12.726	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.009	0.008	9.153	-0.085	-0.085	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.053	-0.039	7.689	0.194	0.194	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.006	-0.009	8.887	-0.237	-0.237	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.014	-0.016	9.580	0.147	0.147	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.028	0.016	12.179	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.038	-0.018	13.614	0.013	0.013	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.025	-0.012	17.164	0.026	0.026	0.000	0.000	0.000	0.000
67	A	67	PRO	0	-0.031	0.015	20.835	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.860	-0.944	23.949	-0.215	-0.215	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.923	-0.990	24.610	-0.257	-0.257	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.842	-0.904	24.472	-0.262	-0.262	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.025	-0.013	24.371	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.032	0.005	21.229	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.024	-0.012	18.624	0.013	0.013	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.009	-0.010	20.721	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.033	-0.021	17.845	0.011	0.011	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.006	0.012	15.674	-0.068	-0.068	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.043	-0.011	12.204	0.024	0.024	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.006	-0.002	12.602	0.046	0.046	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.023	0.023	14.846	-0.045	-0.045	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.021	-0.018	14.600	0.029	0.029	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.869	0.958	17.786	0.295	0.295	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.032	-0.047	19.764	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.021	0.026	22.367	0.016	0.016	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.042	-0.012	22.681	0.017	0.017	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.776	-0.895	25.839	-0.241	-0.241	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.022	-0.010	25.154	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	87	GLN	0	0.006	0.002	24.084	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	88	MET	0	0.011	0.007	23.852	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.893	0.967	19.869	0.353	0.353	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.028	-0.062	19.646	-0.045	-0.045	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.013	0.000	19.096	-0.042	-0.042	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.029	-0.005	17.644	-0.031	-0.031	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.020	-0.007	14.220	-0.093	-0.093	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.018	0.006	14.299	-0.113	-0.113	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.897	0.957	14.525	0.377	0.377	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.084	-0.035	10.621	-0.218	-0.218	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.024	0.023	9.921	-0.256	-0.256	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.860	-0.917	5.798	-2.104	-2.104	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.023	-0.025	9.433	0.229	0.229	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.003	0.001	12.076	-0.145	-0.145	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.010	0.006	13.227	0.085	0.085	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.011	-0.021	15.985	-0.040	-0.040	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.028	0.005	18.601	0.029	0.029	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.038	0.021	21.651	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.022	-0.001	25.165	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.789	-0.894	26.023	-0.139	-0.139	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.007	-0.008	27.640	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.031	0.018	26.091	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.055	0.032	22.068	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.007	0.010	23.719	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.016	-0.010	24.995	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.830	-0.891	20.428	-0.389	-0.389	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.014	0.021	20.983	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.001	-0.016	22.058	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.012	-0.008	22.503	0.010	0.010	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.003	-0.016	17.815	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.002	-0.031	18.634	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.025	-0.012	21.027	0.018	0.018	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.091	-0.048	17.217	0.007	0.007	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.001	0.010	16.817	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.803	0.909	11.273	0.703	0.703	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.052	0.037	13.202	0.021	0.021	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.008	-0.004	15.250	-0.074	-0.074	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.003	0.001	14.357	0.049	0.049	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.055	-0.033	18.178	-0.037	-0.037	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.019	0.016	18.970	0.021	0.021	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.836	0.888	21.280	0.097	0.097	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.008	0.004	25.028	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.029	-0.026	22.777	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.045	0.015	26.158	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.005	0.004	27.287	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	132	TRP	0	-0.003	-0.034	27.203	0.015	0.015	0.000	0.000	0.000	0.000
133	A	133	THR	0	0.015	0.027	22.896	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.756	-0.850	25.387	-0.120	-0.120	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.791	0.899	28.327	0.152	0.152	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.001	-0.005	25.550	0.010	0.010	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.030	-0.027	27.610	0.009	0.009	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.089	-0.051	29.012	0.016	0.016	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.038	-0.014	30.686	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.015	0.014	26.492	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.013	-0.005	29.485	0.010	0.010	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.797	-0.902	29.170	-0.035	-0.035	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.016	-0.006	29.173	0.007	0.007	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.866	0.942	24.286	0.020	0.020	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.017	0.006	23.277	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.069	0.040	24.373	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.759	-0.858	27.059	-0.111	-0.111	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.018	-0.010	28.320	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.867	0.946	26.631	0.111	0.111	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.745	0.869	25.624	0.048	0.048	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.040	0.007	20.190	0.010	0.010	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.011	0.011	16.967	0.009	0.009	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.889	-0.957	19.752	-0.022	-0.022	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.060	-0.022	19.543	-0.027	-0.027	0.000	0.000	0.000	0.000
155	A	155	HIS	0	-0.014	-0.015	17.129	0.011	0.011	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.010	-0.004	20.873	-0.029	-0.029	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.037	0.033	19.632	0.019	0.019	0.000	0.000	0.000	0.000
158	A	158	TRP	0	-0.020	-0.019	21.639	-0.026	-0.026	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.003	0.001	20.682	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.018	0.027	15.937	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.924	-0.970	16.546	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.823	-0.916	17.103	-0.024	-0.024	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.001	-0.015	16.090	0.017	0.017	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.021	-0.029	10.956	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	165	GLN	0	0.007	0.017	12.698	0.064	0.064	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.016	0.001	15.096	0.065	0.065	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.018	0.000	9.286	0.013	0.013	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.831	-0.902	10.183	0.448	0.448	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.071	-0.009	11.716	0.108	0.108	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.076	-0.045	9.012	-0.110	-0.110	0.000	0.000	0.000	0.000

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