FMO DATABASE

FMODB ID: 4JKQN

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	OptH
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	-1705832.13392
FMO2-HF: Nuclear repulsion	1642150.213249
FMO2-HF: Total energy	-63681.920671
FMO2-MP2: Total energy	-63869.764297

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.
-4.135	-0.802	0.178	-1.45	-2.061	-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 : 0.008 / q_NPA : -0.011

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	0.928	0.978	3.812	0.344	1.659	-0.001	-0.529	-0.784	0.002
4	A	4	VAL	0	0.027	0.024	6.309	0.606	0.606	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.020	-0.009	9.292	-0.068	-0.068	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.014	-0.004	12.556	0.103	0.103	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.017	-0.008	15.076	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.052	-0.001	18.740	0.024	0.024	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.029	0.007	21.940	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.033	0.001	23.901	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.010	-0.007	25.843	0.016	0.016	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.006	-0.017	27.477	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.106	0.036	24.206	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.041	-0.036	27.344	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.934	0.976	30.529	0.134	0.134	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.014	0.032	30.626	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.032	-0.025	29.107	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.019	0.012	25.141	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.064	-0.020	26.526	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.808	-0.919	28.198	-0.122	-0.122	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.043	-0.020	24.015	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.973	0.994	23.393	0.155	0.155	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.879	-0.935	22.473	-0.144	-0.144	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.033	0.021	21.217	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	25	CYS	0	-0.050	-0.017	19.071	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.005	-0.011	17.660	-0.042	-0.042	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.915	-0.966	17.218	-0.134	-0.134	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.019	0.011	13.919	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.018	0.001	13.231	-0.054	-0.054	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.841	0.912	12.213	0.142	0.142	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.040	-0.031	12.290	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.025	-0.004	8.856	0.036	0.036	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.005	0.013	7.679	-0.159	-0.159	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.913	0.949	8.195	0.117	0.117	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.905	0.960	8.070	-0.129	-0.129	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.008	0.015	4.869	0.583	0.583	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.041	-0.014	2.831	-4.307	-2.609	0.179	-0.870	-1.009	-0.010
38	A	38	LEU	0	-0.034	-0.011	3.883	-0.071	0.272	0.001	-0.050	-0.294	0.000
39	A	39	VAL	0	0.023	0.007	5.350	0.351	0.328	-0.001	-0.001	0.026	0.000
40	A	40	PHE	0	0.021	0.013	7.247	0.061	0.061	0.000	0.000	0.000	0.000
41	A	41	ASN	0	0.056	0.021	11.663	0.113	0.113	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.021	-0.004	15.441	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.030	0.001	17.768	0.041	0.041	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.894	0.963	19.114	0.285	0.285	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.760	-0.874	21.867	-0.259	-0.259	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.015	-0.006	22.759	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.043	0.000	19.353	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	48	MET	0	-0.050	-0.005	18.325	-0.037	-0.037	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.921	-0.930	18.151	-0.306	-0.306	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.002	-0.007	19.498	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.026	0.022	14.352	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.003	-0.035	14.820	-0.076	-0.076	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.070	-0.029	15.596	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.018	0.007	16.375	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.029	-0.006	10.328	0.013	0.013	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.898	0.951	12.755	0.486	0.486	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.803	-0.874	14.784	-0.214	-0.214	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.088	-0.043	12.985	0.046	0.046	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.022	-0.002	12.703	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.011	0.008	9.089	-0.080	-0.080	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.048	-0.039	7.821	0.174	0.174	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.003	-0.011	8.779	-0.229	-0.229	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.006	-0.014	9.720	0.135	0.135	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.030	0.017	12.238	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.032	-0.012	13.750	0.011	0.011	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.028	-0.019	17.176	0.026	0.026	0.000	0.000	0.000	0.000
67	A	67	PRO	0	-0.042	-0.001	20.853	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.874	-0.959	23.955	-0.213	-0.213	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.965	-1.002	24.608	-0.246	-0.246	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.893	-0.954	24.243	-0.263	-0.263	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.015	-0.015	24.403	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.021	-0.004	21.288	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.024	-0.008	18.474	0.016	0.016	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.014	-0.011	20.814	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.019	-0.010	17.685	0.012	0.012	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.033	-0.007	15.700	-0.063	-0.063	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.055	-0.017	12.304	0.017	0.017	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.013	0.005	12.596	0.043	0.043	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.024	0.023	14.897	-0.040	-0.040	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.028	-0.023	14.746	0.028	0.028	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.949	0.991	17.788	0.315	0.315	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.031	-0.032	19.757	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.018	0.024	22.338	0.014	0.014	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.032	-0.011	22.382	0.016	0.016	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.794	-0.891	25.827	-0.235	-0.235	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.020	-0.025	25.174	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	87	GLN	0	0.043	0.018	24.083	-0.032	-0.032	0.000	0.000	0.000	0.000
88	A	88	MET	0	0.012	0.011	23.828	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.890	0.969	19.793	0.340	0.340	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.029	-0.057	19.625	-0.044	-0.044	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.014	-0.001	19.074	-0.041	-0.041	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.015	0.010	16.688	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.030	-0.013	14.459	-0.095	-0.095	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.021	0.006	14.275	-0.109	-0.109	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.884	0.951	14.756	0.385	0.385	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.100	-0.047	10.426	-0.179	-0.179	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.018	0.014	9.889	-0.242	-0.242	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.878	-0.919	6.022	-1.990	-1.990	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.018	-0.022	9.445	0.221	0.221	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.003	0.005	12.069	-0.139	-0.139	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.008	0.007	13.325	0.084	0.084	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.014	-0.023	15.978	-0.040	-0.040	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.027	0.005	18.456	0.030	0.030	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.032	0.021	21.630	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.012	-0.004	25.135	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.890	-0.960	25.978	-0.133	-0.133	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.009	-0.015	27.588	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.035	0.020	26.121	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.044	0.031	22.259	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.010	0.006	23.675	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.024	-0.011	24.910	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.838	-0.905	20.342	-0.376	-0.376	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.020	0.023	20.983	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.002	-0.017	22.075	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.009	-0.008	22.550	0.008	0.008	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.001	-0.015	17.843	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.008	-0.035	18.713	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.019	-0.012	21.032	0.016	0.016	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.108	-0.055	17.657	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.003	0.011	17.162	-0.022	-0.022	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.792	0.906	11.941	0.687	0.687	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.047	0.034	13.139	0.023	0.023	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.019	0.007	15.233	-0.068	-0.068	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.006	0.002	14.412	0.047	0.047	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.062	-0.040	18.203	-0.035	-0.035	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.020	0.020	18.622	0.022	0.022	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.831	0.882	21.299	0.079	0.079	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.007	0.001	25.051	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.031	-0.027	22.781	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.043	0.018	26.156	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.009	0.005	27.272	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	132	TRP	0	-0.008	-0.047	27.201	0.014	0.014	0.000	0.000	0.000	0.000
133	A	133	THR	0	0.027	0.032	22.891	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.763	-0.849	25.378	-0.100	-0.100	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.911	0.988	28.330	0.132	0.132	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.004	-0.003	25.509	0.009	0.009	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.045	-0.045	27.611	0.009	0.009	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.082	-0.046	29.029	0.016	0.016	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.037	-0.012	30.577	0.005	0.005	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.020	0.008	26.270	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.015	0.004	29.454	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.793	-0.891	29.116	-0.027	-0.027	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.003	0.000	29.100	0.007	0.007	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.887	0.946	24.281	0.010	0.010	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.020	0.014	23.167	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.069	0.031	24.358	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.787	-0.876	27.246	-0.112	-0.112	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.023	-0.007	28.459	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.872	0.956	26.930	0.110	0.110	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.756	0.861	25.661	0.041	0.041	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.044	0.003	20.471	0.010	0.010	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.012	0.009	16.979	0.008	0.008	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.949	-0.985	19.687	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.048	-0.016	19.495	-0.025	-0.025	0.000	0.000	0.000	0.000
155	A	155	HIS	0	0.021	0.006	17.876	0.008	0.008	0.000	0.000	0.000	0.000
156	A	156	GLN	0	0.005	0.004	20.810	-0.030	-0.030	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.051	0.041	19.735	0.019	0.019	0.000	0.000	0.000	0.000
158	A	158	TRP	0	-0.019	-0.012	21.692	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.023	0.019	20.592	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.017	0.026	16.049	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.915	-0.974	16.603	0.049	0.049	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.863	-0.937	17.186	0.019	0.019	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.005	-0.019	16.081	0.018	0.018	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.024	-0.033	10.987	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	165	GLN	0	0.018	0.033	12.791	0.071	0.071	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.016	0.002	15.201	0.063	0.063	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.028	-0.009	9.370	0.006	0.006	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.962	-0.978	10.455	0.578	0.578	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.102	-0.046	11.543	0.105	0.105	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.056	-0.022	9.641	-0.068	-0.068	0.000	0.000	0.000	0.000

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