FMO DATABASE

FMODB ID: 6N43Z

Calculation Name: 4C6R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4C6R

Chain ID: A

ChEMBL ID:

UniProt ID: Q9XGM3

Base Structure: X-ray

Registration Date: 2023-06-22

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	162
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1759832.364153
FMO2-HF: Nuclear repulsion	1694991.651272
FMO2-HF: Total energy	-64840.712882
FMO2-MP2: Total energy	-65032.274789

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:15:GLN)

Summations of interaction energy for fragment #1(A:15:GLN)

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.
-5.404	-3.221	-0.02	-1.045	-1.119	0.003

Interaction energy analysis for fragmet #1(A:15:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.007

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	17	GLN	0	0.043	0.006	3.879	-0.811	1.085	-0.018	-1.028	-0.851	0.003
4	A	18	VAL	0	-0.018	-0.003	6.666	0.685	0.685	0.000	0.000	0.000	0.000
5	A	19	PHE	0	0.028	0.023	8.499	-0.033	-0.033	0.000	0.000	0.000	0.000
6	A	20	ILE	0	-0.011	-0.009	10.461	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	21	ASN	0	0.023	0.016	13.258	0.093	0.093	0.000	0.000	0.000	0.000
8	A	22	PHE	0	-0.038	-0.034	15.020	-0.053	-0.053	0.000	0.000	0.000	0.000
9	A	23	ARG	1	0.822	0.894	17.203	-0.349	-0.349	0.000	0.000	0.000	0.000
10	A	24	GLY	0	0.031	0.007	20.766	-0.051	-0.051	0.000	0.000	0.000	0.000
11	A	25	ALA	0	0.033	0.015	21.240	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	26	ASP	-1	-0.820	-0.903	22.023	0.114	0.114	0.000	0.000	0.000	0.000
13	A	27	LEU	0	-0.035	-0.005	20.649	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	28	ARG	1	0.942	0.967	14.852	-0.236	-0.236	0.000	0.000	0.000	0.000
15	A	29	ARG	1	0.860	0.906	19.083	-0.196	-0.196	0.000	0.000	0.000	0.000
16	A	30	ARG	1	0.963	1.001	21.666	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	31	PHE	0	0.032	0.037	20.898	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	32	VAL	0	0.046	0.013	16.059	-0.042	-0.042	0.000	0.000	0.000	0.000
19	A	33	SER	0	-0.055	-0.025	16.773	-0.042	-0.042	0.000	0.000	0.000	0.000
20	A	34	HIS	0	0.048	0.030	17.408	-0.061	-0.061	0.000	0.000	0.000	0.000
21	A	35	LEU	0	0.019	0.015	16.210	-0.045	-0.045	0.000	0.000	0.000	0.000
22	A	36	VAL	0	0.001	-0.003	11.709	-0.096	-0.096	0.000	0.000	0.000	0.000
23	A	37	THR	0	-0.039	-0.025	13.374	-0.112	-0.112	0.000	0.000	0.000	0.000
24	A	38	ALA	0	0.026	0.013	15.544	-0.065	-0.065	0.000	0.000	0.000	0.000
25	A	39	LEU	0	0.006	-0.002	12.568	-0.049	-0.049	0.000	0.000	0.000	0.000
26	A	40	LYS	1	0.961	0.985	8.384	0.410	0.410	0.000	0.000	0.000	0.000
27	A	41	LEU	0	-0.012	0.008	12.154	-0.058	-0.058	0.000	0.000	0.000	0.000
28	A	42	ASN	0	-0.058	-0.039	14.924	0.039	0.039	0.000	0.000	0.000	0.000
29	A	43	ASN	0	-0.024	-0.016	11.320	-0.058	-0.058	0.000	0.000	0.000	0.000
30	A	44	ILE	0	0.008	0.022	9.717	-0.291	-0.291	0.000	0.000	0.000	0.000
31	A	45	ASN	0	-0.012	0.012	4.865	-0.297	-0.297	0.000	0.000	0.000	0.000
32	A	46	VAL	0	-0.011	-0.014	6.917	-0.214	-0.214	0.000	0.000	0.000	0.000
33	A	47	PHE	0	0.015	0.007	4.799	0.116	0.243	-0.001	-0.005	-0.120	0.000
34	A	48	ILE	0	-0.060	-0.035	7.428	-0.224	-0.224	0.000	0.000	0.000	0.000
35	A	49	ASP	-1	-0.677	-0.805	10.893	0.713	0.713	0.000	0.000	0.000	0.000
36	A	50	ASP	-1	-0.767	-0.860	13.415	0.785	0.785	0.000	0.000	0.000	0.000
37	A	51	TYR	0	-0.094	-0.079	15.439	-0.098	-0.098	0.000	0.000	0.000	0.000
38	A	52	GLU	-1	-0.851	-0.934	17.812	0.311	0.311	0.000	0.000	0.000	0.000
39	A	53	ASP	-1	-0.778	-0.833	19.420	0.390	0.390	0.000	0.000	0.000	0.000
40	A	54	ARG	1	0.852	0.904	17.858	-0.537	-0.537	0.000	0.000	0.000	0.000
41	A	55	GLY	0	0.016	0.020	18.802	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	56	GLN	0	-0.042	-0.021	13.367	0.224	0.224	0.000	0.000	0.000	0.000
43	A	57	PRO	0	0.021	0.012	12.629	-0.118	-0.118	0.000	0.000	0.000	0.000
44	A	58	LEU	0	0.035	0.009	13.732	0.132	0.132	0.000	0.000	0.000	0.000
45	A	59	ASP	-1	-0.872	-0.938	14.662	0.732	0.732	0.000	0.000	0.000	0.000
46	A	60	VAL	0	-0.005	-0.004	8.634	0.065	0.065	0.000	0.000	0.000	0.000
47	A	61	LEU	0	-0.023	-0.007	9.958	0.212	0.212	0.000	0.000	0.000	0.000
48	A	62	LEU	0	-0.004	-0.010	11.576	-0.155	-0.155	0.000	0.000	0.000	0.000
49	A	63	LYS	1	0.867	0.942	8.167	-0.795	-0.795	0.000	0.000	0.000	0.000
50	A	64	ARG	1	0.870	0.922	4.607	-6.512	-6.352	-0.001	-0.012	-0.148	0.000
51	A	65	ILE	0	-0.019	-0.006	7.774	-0.676	-0.676	0.000	0.000	0.000	0.000
52	A	66	GLU	-1	-0.840	-0.914	10.383	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	67	GLU	-1	-0.819	-0.880	5.381	2.068	2.068	0.000	0.000	0.000	0.000
54	A	68	SER	0	-0.056	-0.019	7.190	-0.765	-0.765	0.000	0.000	0.000	0.000
55	A	69	LYS	1	0.851	0.908	8.083	1.330	1.330	0.000	0.000	0.000	0.000
56	A	70	ILE	0	0.015	0.020	10.326	0.209	0.209	0.000	0.000	0.000	0.000
57	A	71	VAL	0	0.025	0.008	11.426	-0.061	-0.061	0.000	0.000	0.000	0.000
58	A	72	LEU	0	-0.013	-0.001	13.892	0.043	0.043	0.000	0.000	0.000	0.000
59	A	73	ALA	0	0.046	0.022	16.229	0.072	0.072	0.000	0.000	0.000	0.000
60	A	74	ILE	0	-0.038	-0.015	17.499	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	75	PHE	0	0.029	0.021	20.341	0.049	0.049	0.000	0.000	0.000	0.000
62	A	76	SER	0	0.042	0.005	23.418	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	77	GLY	0	0.002	-0.013	25.361	0.010	0.010	0.000	0.000	0.000	0.000
64	A	78	ASN	0	-0.035	-0.035	25.128	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	79	TYR	0	-0.007	-0.014	19.683	0.033	0.033	0.000	0.000	0.000	0.000
66	A	80	THR	0	-0.027	-0.039	24.021	0.023	0.023	0.000	0.000	0.000	0.000
67	A	81	GLU	-1	-0.826	-0.896	26.492	0.153	0.153	0.000	0.000	0.000	0.000
68	A	82	SER	0	-0.051	-0.034	21.983	0.015	0.015	0.000	0.000	0.000	0.000
69	A	83	VAL	0	0.058	0.012	23.896	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	84	TRP	0	-0.015	0.001	19.350	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	85	CYS	0	0.028	0.022	19.291	0.003	0.003	0.000	0.000	0.000	0.000
72	A	86	VAL	0	-0.025	-0.012	20.371	-0.039	-0.039	0.000	0.000	0.000	0.000
73	A	87	ARG	1	0.923	0.960	21.215	-0.361	-0.361	0.000	0.000	0.000	0.000
74	A	88	GLH	0	-0.022	-0.048	15.091	0.015	0.015	0.000	0.000	0.000	0.000
75	A	89	LEU	0	-0.026	-0.009	17.966	-0.047	-0.047	0.000	0.000	0.000	0.000
76	A	90	GLU	-1	-0.839	-0.909	20.381	0.145	0.145	0.000	0.000	0.000	0.000
77	A	91	LYS	1	0.924	0.956	14.724	-0.145	-0.145	0.000	0.000	0.000	0.000
78	A	92	ILE	0	-0.015	-0.007	15.168	-0.056	-0.056	0.000	0.000	0.000	0.000
79	A	93	LYS	1	0.786	0.900	17.648	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	94	ASP	-1	-0.824	-0.893	19.597	0.043	0.043	0.000	0.000	0.000	0.000
81	A	95	CYS	0	-0.024	-0.023	15.531	0.018	0.018	0.000	0.000	0.000	0.000
82	A	96	THR	0	-0.049	-0.037	17.608	-0.082	-0.082	0.000	0.000	0.000	0.000
83	A	97	ASP	-1	-0.865	-0.922	19.447	-0.102	-0.102	0.000	0.000	0.000	0.000
84	A	98	GLU	-1	-0.876	-0.922	17.848	-0.093	-0.093	0.000	0.000	0.000	0.000
85	A	99	GLY	0	-0.019	0.003	18.992	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	100	THR	0	-0.023	-0.018	14.513	-0.075	-0.075	0.000	0.000	0.000	0.000
87	A	101	LEU	0	-0.080	-0.033	12.756	-0.145	-0.145	0.000	0.000	0.000	0.000
88	A	102	VAL	0	0.025	0.023	14.085	0.083	0.083	0.000	0.000	0.000	0.000
89	A	103	ALA	0	0.021	0.007	15.184	-0.039	-0.039	0.000	0.000	0.000	0.000
90	A	104	ILE	0	0.013	-0.009	17.136	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	105	PRO	0	-0.025	0.007	19.203	0.013	0.013	0.000	0.000	0.000	0.000
92	A	106	ILE	0	-0.011	-0.017	19.592	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	107	PHE	0	0.035	0.003	22.665	0.037	0.037	0.000	0.000	0.000	0.000
94	A	108	TYR	0	-0.036	-0.042	23.959	0.006	0.006	0.000	0.000	0.000	0.000
95	A	109	LYS	1	0.790	0.891	26.023	0.069	0.069	0.000	0.000	0.000	0.000
96	A	110	LEU	0	-0.080	-0.029	27.024	0.015	0.015	0.000	0.000	0.000	0.000
97	A	111	GLU	-1	-0.849	-0.922	29.984	-0.083	-0.083	0.000	0.000	0.000	0.000
98	A	112	PRO	0	0.053	0.018	29.037	0.013	0.013	0.000	0.000	0.000	0.000
99	A	113	SER	0	0.047	0.021	30.284	0.010	0.010	0.000	0.000	0.000	0.000
100	A	114	THR	0	-0.067	-0.023	31.817	0.011	0.011	0.000	0.000	0.000	0.000
101	A	115	VAL	0	-0.018	0.000	26.541	0.014	0.014	0.000	0.000	0.000	0.000
102	A	116	ARG	1	0.881	0.940	29.920	0.086	0.086	0.000	0.000	0.000	0.000
103	A	117	ASP	-1	-0.809	-0.917	31.332	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	118	LEU	0	-0.046	-0.001	30.140	0.008	0.008	0.000	0.000	0.000	0.000
105	A	119	LYS	1	0.899	0.932	33.657	0.027	0.027	0.000	0.000	0.000	0.000
106	A	120	GLY	0	0.025	0.008	34.376	0.002	0.002	0.000	0.000	0.000	0.000
107	A	121	LYS	1	1.017	0.988	33.487	-0.050	-0.050	0.000	0.000	0.000	0.000
108	A	122	PHE	0	0.025	0.044	26.234	0.012	0.012	0.000	0.000	0.000	0.000
109	A	123	GLY	0	0.083	0.045	30.983	0.012	0.012	0.000	0.000	0.000	0.000
110	A	124	ASP	-1	-0.871	-0.925	33.248	0.058	0.058	0.000	0.000	0.000	0.000
111	A	125	ARG	1	0.764	0.872	29.737	-0.106	-0.106	0.000	0.000	0.000	0.000
112	A	126	PHE	0	0.042	0.032	28.735	0.010	0.010	0.000	0.000	0.000	0.000
113	A	127	ARG	1	0.733	0.838	31.160	-0.040	-0.040	0.000	0.000	0.000	0.000
114	A	128	SER	0	0.022	0.009	34.093	0.000	0.000	0.000	0.000	0.000	0.000
115	A	129	MET	0	-0.020	0.017	27.051	0.008	0.008	0.000	0.000	0.000	0.000
116	A	130	ALA	0	0.069	0.032	30.357	0.010	0.010	0.000	0.000	0.000	0.000
117	A	131	LYS	1	0.902	0.956	32.010	-0.121	-0.121	0.000	0.000	0.000	0.000
118	A	132	GLY	0	0.033	0.015	35.751	0.005	0.005	0.000	0.000	0.000	0.000
119	A	133	ASP	-1	-0.797	-0.852	30.039	0.186	0.186	0.000	0.000	0.000	0.000
120	A	134	GLU	-1	-0.887	-0.949	33.207	0.112	0.112	0.000	0.000	0.000	0.000
121	A	135	ARG	1	0.853	0.885	26.341	-0.236	-0.236	0.000	0.000	0.000	0.000
122	A	136	LYS	1	0.775	0.885	29.772	-0.112	-0.112	0.000	0.000	0.000	0.000
123	A	137	LYS	1	0.934	0.960	31.536	-0.086	-0.086	0.000	0.000	0.000	0.000
124	A	138	LYS	1	0.899	0.931	23.110	-0.112	-0.112	0.000	0.000	0.000	0.000
125	A	139	TRP	0	-0.045	-0.041	25.221	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	140	LYS	1	0.930	0.961	27.856	-0.049	-0.049	0.000	0.000	0.000	0.000
127	A	141	GLU	-1	-0.885	-0.937	28.820	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	142	ALA	0	0.028	0.012	24.090	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	143	PHE	0	-0.025	-0.030	25.302	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	144	ASN	0	-0.085	-0.045	27.397	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	145	LEU	0	0.038	0.008	27.062	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	146	ILE	0	0.049	0.034	21.315	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	147	PRO	0	-0.031	-0.031	24.833	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	148	ASN	0	-0.005	0.019	27.253	0.003	0.003	0.000	0.000	0.000	0.000
135	A	149	ILE	0	-0.028	0.012	21.542	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	150	MET	0	-0.002	-0.004	25.261	0.016	0.016	0.000	0.000	0.000	0.000
137	A	151	GLY	0	0.044	0.014	23.481	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	152	ILE	0	-0.056	-0.011	21.891	0.010	0.010	0.000	0.000	0.000	0.000
139	A	153	ILE	0	0.016	0.009	25.257	0.015	0.015	0.000	0.000	0.000	0.000
140	A	154	ILE	0	-0.010	0.000	23.408	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	155	ASP	-1	-0.753	-0.879	28.065	-0.063	-0.063	0.000	0.000	0.000	0.000
142	A	156	LYS	1	0.908	0.934	31.310	0.011	0.011	0.000	0.000	0.000	0.000
143	A	157	LYS	1	0.940	0.981	33.468	0.072	0.072	0.000	0.000	0.000	0.000
144	A	158	SER	0	-0.022	-0.017	29.690	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	159	VAL	0	0.032	0.032	29.277	0.009	0.009	0.000	0.000	0.000	0.000
146	A	160	GLU	-1	-0.788	-0.885	25.457	-0.086	-0.086	0.000	0.000	0.000	0.000
147	A	161	SER	0	0.048	0.015	24.650	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	162	GLU	-1	-0.869	-0.934	24.858	-0.190	-0.190	0.000	0.000	0.000	0.000
149	A	163	LYS	1	0.833	0.890	25.064	0.153	0.153	0.000	0.000	0.000	0.000
150	A	164	VAL	0	-0.035	-0.011	19.615	-0.026	-0.026	0.000	0.000	0.000	0.000
151	A	165	ASN	0	-0.006	-0.010	20.781	-0.078	-0.078	0.000	0.000	0.000	0.000
152	A	166	GLU	-1	-0.835	-0.894	22.234	-0.253	-0.253	0.000	0.000	0.000	0.000
153	A	167	ILE	0	0.014	-0.002	17.758	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	168	VAL	0	0.000	0.004	17.122	-0.070	-0.070	0.000	0.000	0.000	0.000
155	A	169	LYS	1	0.939	0.976	18.105	0.340	0.340	0.000	0.000	0.000	0.000
156	A	170	ALA	0	-0.007	0.014	19.847	-0.032	-0.032	0.000	0.000	0.000	0.000
157	A	171	VAL	0	0.020	0.002	13.408	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	172	LYS	1	0.928	0.951	15.326	0.598	0.598	0.000	0.000	0.000	0.000
159	A	173	THR	0	-0.048	-0.033	16.653	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	174	ALA	0	0.002	0.002	16.073	0.007	0.007	0.000	0.000	0.000	0.000
161	A	175	LEU	0	-0.046	-0.012	10.549	-0.080	-0.080	0.000	0.000	0.000	0.000
162	A	176	THR	0	-0.070	-0.026	14.056	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:GLN)