FMO DATABASE

FMODB ID: 5J58Z

Calculation Name: 3CFU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CFU

Chain ID: A

ChEMBL ID:

UniProt ID: O34725

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	151
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1445618.943518
FMO2-HF: Nuclear repulsion	1385740.491231
FMO2-HF: Total energy	-59878.452286
FMO2-MP2: Total energy	-60053.551694

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:63:MET)

Summations of interaction energy for fragment #1(A:63: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.
-14.927	-8.472	6.722	-3.985	-9.191	-0.014

Interaction energy analysis for fragmet #1(A:63:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.009

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	65	LYS	1	0.842	0.914	3.613	-1.598	0.587	0.015	-1.058	-1.143	0.003
4	A	66	ILE	0	0.007	0.009	6.100	-0.250	-0.250	0.000	0.000	0.000	0.000
5	A	67	GLY	0	-0.010	-0.003	9.311	0.057	0.057	0.000	0.000	0.000	0.000
6	A	68	GLU	-1	-0.864	-0.896	6.661	-3.926	-3.926	0.000	0.000	0.000	0.000
7	A	69	THR	0	-0.023	-0.011	10.358	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	70	PHE	0	-0.016	-0.009	7.464	-0.262	-0.262	0.000	0.000	0.000	0.000
9	A	71	LYS	1	0.921	0.955	10.643	0.928	0.928	0.000	0.000	0.000	0.000
10	A	72	ALA	0	0.009	0.001	10.024	-0.200	-0.200	0.000	0.000	0.000	0.000
11	A	73	GLY	0	0.051	0.044	11.823	0.112	0.112	0.000	0.000	0.000	0.000
12	A	74	HIS	0	-0.058	-0.048	15.039	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	75	THR	0	-0.015	-0.005	14.924	0.043	0.043	0.000	0.000	0.000	0.000
14	A	76	ASN	0	-0.045	-0.019	13.994	-0.146	-0.146	0.000	0.000	0.000	0.000
15	A	77	PHE	0	0.013	-0.016	9.612	0.138	0.138	0.000	0.000	0.000	0.000
16	A	78	THR	0	0.030	0.009	11.208	-0.222	-0.222	0.000	0.000	0.000	0.000
17	A	79	VAL	0	0.057	0.042	8.817	0.145	0.145	0.000	0.000	0.000	0.000
18	A	80	ASN	0	-0.046	-0.037	11.603	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	81	LYS	1	0.832	0.886	14.145	0.231	0.231	0.000	0.000	0.000	0.000
20	A	82	VAL	0	0.001	0.001	11.371	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	83	ASP	-1	-0.852	-0.902	14.782	-0.088	-0.088	0.000	0.000	0.000	0.000
22	A	84	ARG	1	0.861	0.913	15.603	-0.123	-0.123	0.000	0.000	0.000	0.000
23	A	85	VAL	0	0.004	0.022	19.273	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	86	GLN	0	-0.019	-0.035	22.039	0.021	0.021	0.000	0.000	0.000	0.000
25	A	87	LYS	1	0.738	0.868	24.639	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	88	GLY	0	0.014	0.000	27.532	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	89	GLU	-1	-0.848	-0.909	27.454	0.013	0.013	0.000	0.000	0.000	0.000
28	A	90	TYR	0	-0.004	0.010	23.094	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	91	MET	0	-0.014	-0.014	24.785	0.007	0.007	0.000	0.000	0.000	0.000
30	A	92	ASN	0	0.066	0.026	22.707	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	93	VAL	0	-0.055	-0.012	21.089	0.002	0.002	0.000	0.000	0.000	0.000
32	A	94	GLY	0	0.000	-0.010	22.912	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	95	GLY	0	-0.041	-0.012	24.325	0.006	0.006	0.000	0.000	0.000	0.000
34	A	96	ALA	0	0.045	0.010	26.569	0.008	0.008	0.000	0.000	0.000	0.000
35	A	97	VAL	0	0.023	0.006	28.459	0.005	0.005	0.000	0.000	0.000	0.000
36	A	98	ASN	0	-0.055	-0.017	31.234	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	99	GLU	-1	-0.820	-0.903	31.929	0.000	0.000	0.000	0.000	0.000	0.000
38	A	100	GLU	-1	-0.932	-0.953	26.152	0.017	0.017	0.000	0.000	0.000	0.000
39	A	101	THR	0	-0.031	-0.020	30.564	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	102	LYS	1	0.801	0.869	32.966	0.006	0.006	0.000	0.000	0.000	0.000
41	A	103	THR	0	-0.023	-0.017	31.378	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	104	ILE	0	0.015	0.043	25.965	0.007	0.007	0.000	0.000	0.000	0.000
43	A	105	LYS	1	0.827	0.890	28.325	-0.062	-0.062	0.000	0.000	0.000	0.000
44	A	106	ASP	-1	-0.729	-0.866	25.406	0.039	0.039	0.000	0.000	0.000	0.000
45	A	107	ASP	-1	-0.923	-0.951	20.939	0.102	0.102	0.000	0.000	0.000	0.000
46	A	108	GLU	-1	-0.796	-0.897	20.361	0.193	0.193	0.000	0.000	0.000	0.000
47	A	109	GLU	-1	-0.846	-0.908	18.131	0.148	0.148	0.000	0.000	0.000	0.000
48	A	110	ARG	1	0.794	0.871	18.436	0.061	0.061	0.000	0.000	0.000	0.000
49	A	111	LEU	0	0.027	0.011	12.004	0.000	0.000	0.000	0.000	0.000	0.000
50	A	112	ILE	0	-0.013	0.002	16.199	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	113	ILE	0	-0.005	0.004	10.665	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	114	GLU	-1	-0.812	-0.875	14.635	-0.255	-0.255	0.000	0.000	0.000	0.000
53	A	115	VAL	0	-0.001	-0.003	12.667	-0.062	-0.062	0.000	0.000	0.000	0.000
54	A	116	THR	0	-0.013	-0.022	14.919	0.083	0.083	0.000	0.000	0.000	0.000
55	A	117	MET	0	-0.009	0.012	15.458	-0.093	-0.093	0.000	0.000	0.000	0.000
56	A	118	GLU	-1	-0.826	-0.918	17.128	-0.509	-0.509	0.000	0.000	0.000	0.000
57	A	119	ASN	0	0.005	-0.005	18.413	-0.077	-0.077	0.000	0.000	0.000	0.000
58	A	120	ILE	0	-0.048	-0.019	17.161	0.028	0.028	0.000	0.000	0.000	0.000
59	A	121	GLY	0	0.038	0.021	21.125	0.001	0.001	0.000	0.000	0.000	0.000
60	A	122	GLU	-1	-0.968	-0.958	22.809	-0.233	-0.233	0.000	0.000	0.000	0.000
61	A	123	ASP	-1	-0.816	-0.888	25.142	-0.251	-0.251	0.000	0.000	0.000	0.000
62	A	124	SER	0	-0.079	-0.049	25.096	-0.028	-0.028	0.000	0.000	0.000	0.000
63	A	125	ILE	0	0.030	0.024	19.865	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	126	SER	0	-0.035	-0.020	23.875	0.022	0.022	0.000	0.000	0.000	0.000
65	A	127	TYR	0	0.026	0.026	20.209	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	128	ASN	0	0.019	-0.008	20.097	0.041	0.041	0.000	0.000	0.000	0.000
67	A	129	PHE	0	0.049	0.013	18.391	-0.038	-0.038	0.000	0.000	0.000	0.000
68	A	130	ILE	0	-0.017	-0.010	17.252	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	131	GLY	0	0.001	0.019	16.013	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	132	PHE	0	-0.068	-0.043	12.053	-0.108	-0.108	0.000	0.000	0.000	0.000
71	A	133	ASP	-1	-0.798	-0.881	11.276	-0.164	-0.164	0.000	0.000	0.000	0.000
72	A	134	LEU	0	-0.039	-0.002	8.848	-0.146	-0.146	0.000	0.000	0.000	0.000
73	A	135	ARG	1	0.854	0.931	6.960	0.428	0.428	0.000	0.000	0.000	0.000
74	A	136	ASP	-1	-0.826	-0.902	7.682	0.330	0.330	0.000	0.000	0.000	0.000
75	A	137	LYS	1	0.988	0.986	7.369	-1.065	-1.065	0.000	0.000	0.000	0.000
76	A	138	ASN	0	-0.115	-0.081	8.438	0.219	0.219	0.000	0.000	0.000	0.000
77	A	139	ASP	-1	-0.907	-0.958	7.269	0.032	0.032	0.000	0.000	0.000	0.000
78	A	140	GLN	0	-0.043	-0.016	9.233	-0.087	-0.087	0.000	0.000	0.000	0.000
79	A	141	SER	0	0.031	0.006	11.475	0.008	0.008	0.000	0.000	0.000	0.000
80	A	142	VAL	0	-0.078	-0.029	12.046	0.052	0.052	0.000	0.000	0.000	0.000
81	A	143	ARG	1	0.963	0.972	14.489	-0.101	-0.101	0.000	0.000	0.000	0.000
82	A	144	PRO	0	0.047	0.036	17.165	0.007	0.007	0.000	0.000	0.000	0.000
83	A	145	VAL	0	-0.019	-0.023	18.022	0.022	0.022	0.000	0.000	0.000	0.000
84	A	146	PHE	0	-0.046	-0.033	20.442	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	147	SER	0	0.026	-0.010	23.006	0.016	0.016	0.000	0.000	0.000	0.000
86	A	148	ILE	0	-0.080	-0.057	25.378	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	149	GLU	-1	-0.755	-0.852	26.087	-0.047	-0.047	0.000	0.000	0.000	0.000
88	A	150	GLU	-1	-0.780	-0.838	22.076	-0.107	-0.107	0.000	0.000	0.000	0.000
89	A	151	LYS	1	0.927	0.946	25.327	0.080	0.080	0.000	0.000	0.000	0.000
90	A	152	GLY	0	-0.026	-0.014	27.753	0.000	0.000	0.000	0.000	0.000	0.000
91	A	153	ARG	1	0.866	0.920	21.064	0.173	0.173	0.000	0.000	0.000	0.000
92	A	154	ILE	0	-0.039	-0.008	21.958	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	155	LEU	0	0.002	0.023	17.226	0.002	0.002	0.000	0.000	0.000	0.000
94	A	156	MET	0	-0.038	-0.015	20.924	0.006	0.006	0.000	0.000	0.000	0.000
95	A	157	GLY	0	0.058	0.004	22.636	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	158	GLY	0	-0.039	-0.004	24.257	0.018	0.018	0.000	0.000	0.000	0.000
97	A	159	THR	0	-0.042	-0.014	25.546	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	160	LEU	0	-0.021	0.000	20.791	0.007	0.007	0.000	0.000	0.000	0.000
99	A	161	VAL	0	-0.006	-0.007	24.849	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	162	SER	0	0.014	-0.006	24.967	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	163	GLY	0	0.006	-0.002	24.133	0.023	0.023	0.000	0.000	0.000	0.000
102	A	164	LYS	1	0.885	0.949	24.747	0.258	0.258	0.000	0.000	0.000	0.000
103	A	165	LYS	1	0.865	0.920	19.553	0.493	0.493	0.000	0.000	0.000	0.000
104	A	166	VAL	0	0.002	0.011	20.579	0.042	0.042	0.000	0.000	0.000	0.000
105	A	167	THR	0	-0.007	-0.005	19.121	-0.064	-0.064	0.000	0.000	0.000	0.000
106	A	168	GLY	0	0.019	0.024	18.963	0.041	0.041	0.000	0.000	0.000	0.000
107	A	169	VAL	0	-0.057	-0.034	17.665	-0.036	-0.036	0.000	0.000	0.000	0.000
108	A	170	LEU	0	0.012	0.020	13.228	0.010	0.010	0.000	0.000	0.000	0.000
109	A	171	SER	0	-0.041	-0.039	16.583	0.027	0.027	0.000	0.000	0.000	0.000
110	A	172	TYR	0	0.071	0.032	13.235	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	173	VAL	0	-0.037	0.004	16.573	0.011	0.011	0.000	0.000	0.000	0.000
112	A	174	ILE	0	-0.009	-0.006	12.877	0.009	0.009	0.000	0.000	0.000	0.000
113	A	175	PRO	0	0.052	0.013	15.176	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	176	LYS	1	0.809	0.884	16.746	-0.117	-0.117	0.000	0.000	0.000	0.000
115	A	177	GLY	0	-0.025	-0.006	16.831	0.031	0.031	0.000	0.000	0.000	0.000
116	A	178	GLU	-1	-0.774	-0.870	12.917	0.639	0.639	0.000	0.000	0.000	0.000
117	A	179	GLN	0	-0.023	-0.040	10.813	0.008	0.008	0.000	0.000	0.000	0.000
118	A	180	LYS	1	0.833	0.912	9.099	-0.658	-0.658	0.000	0.000	0.000	0.000
119	A	181	HIS	0	-0.118	-0.065	7.507	0.529	0.529	0.000	0.000	0.000	0.000
120	A	182	TYR	0	-0.016	-0.017	7.082	0.001	0.001	0.000	0.000	0.000	0.000
121	A	183	THR	0	-0.023	-0.010	2.509	-0.582	-0.562	2.203	-0.585	-1.638	-0.005
122	A	184	LEU	0	0.011	0.017	4.789	0.088	0.145	-0.001	-0.007	-0.049	0.000
123	A	185	VAL	0	-0.024	-0.014	5.774	-0.593	-0.593	0.000	0.000	0.000	0.000
124	A	186	TYR	0	-0.001	-0.024	7.937	0.218	0.218	0.000	0.000	0.000	0.000
125	A	187	ASN	0	0.045	0.017	10.115	-0.153	-0.153	0.000	0.000	0.000	0.000
126	A	188	PRO	0	-0.021	-0.009	11.881	0.081	0.081	0.000	0.000	0.000	0.000
127	A	189	PHE	0	-0.009	0.012	14.910	0.066	0.066	0.000	0.000	0.000	0.000
128	A	190	LEU	0	0.015	-0.002	15.928	0.047	0.047	0.000	0.000	0.000	0.000
129	A	191	ALA	0	-0.032	-0.016	16.026	0.038	0.038	0.000	0.000	0.000	0.000
130	A	192	ASP	-1	-0.796	-0.900	18.047	-0.308	-0.308	0.000	0.000	0.000	0.000
131	A	193	THR	0	-0.011	-0.018	20.735	0.022	0.022	0.000	0.000	0.000	0.000
132	A	194	ASN	0	-0.039	0.016	23.946	0.049	0.049	0.000	0.000	0.000	0.000
133	A	195	SER	0	0.032	0.004	25.905	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	196	SER	0	-0.108	-0.067	28.433	0.009	0.009	0.000	0.000	0.000	0.000
135	A	197	ASN	0	0.063	0.029	24.700	0.010	0.010	0.000	0.000	0.000	0.000
136	A	198	THR	0	0.007	-0.001	23.939	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	199	GLU	-1	-0.871	-0.950	23.991	-0.189	-0.189	0.000	0.000	0.000	0.000
138	A	200	GLU	-1	-1.011	-1.008	24.933	-0.215	-0.215	0.000	0.000	0.000	0.000
139	A	201	ARG	1	0.767	0.870	20.448	0.304	0.304	0.000	0.000	0.000	0.000
140	A	202	VAL	0	0.052	0.034	19.731	-0.037	-0.037	0.000	0.000	0.000	0.000
141	A	203	LYS	1	0.889	0.938	18.224	0.269	0.269	0.000	0.000	0.000	0.000
142	A	204	ASP	-1	-0.858	-0.912	15.433	-0.585	-0.585	0.000	0.000	0.000	0.000
143	A	205	ASP	-1	-0.914	-0.946	14.359	-0.442	-0.442	0.000	0.000	0.000	0.000
144	A	206	ILE	0	-0.032	-0.017	9.350	0.036	0.036	0.000	0.000	0.000	0.000
145	A	207	ASP	-1	-0.786	-0.903	8.120	-0.650	-0.650	0.000	0.000	0.000	0.000
146	A	208	TYR	0	-0.076	-0.032	5.854	-0.245	-0.245	0.000	0.000	0.000	0.000
147	A	209	LEU	0	0.015	0.001	2.506	-1.294	-0.583	2.212	-0.577	-2.345	-0.004
148	A	210	VAL	0	-0.009	-0.012	3.258	-3.314	-1.725	0.123	-0.888	-0.824	-0.007
149	A	211	LYS	1	0.839	0.940	2.553	-4.025	-2.272	2.159	-0.844	-3.068	-0.001
150	A	212	LEU	0	0.022	-0.001	3.874	-0.453	-0.313	0.011	-0.026	-0.124	0.000
151	A	213	ASP	-1	-0.839	-0.908	6.985	2.471	2.471	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:63:MET)