FMO DATABASE

FMODB ID: N28JQ

Calculation Name: 1CF7-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 1CF7

Chain ID: B

ChEMBL ID:

UniProt ID: Q16254

Base Structure: X-ray

Registration Date: 2025-07-07

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	159
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-552641.15014
FMO2-HF: Nuclear repulsion	519296.604765
FMO2-HF: Total energy	-33344.545375
FMO2-MP2: Total energy	-33439.990888

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(B:68:GLY)

Summations of interaction energy for fragment #1(B:68:GLY)

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.
-1.432	1.63	1.635	-1.731	-2.967	0.001

Interaction energy analysis for fragmet #1(B:68:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.078 / q_NPA : 0.024

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	B	69	LYS	1	0.772	1.000	4.168	1.037	1.318	0.000	-0.123	-0.158	0.000
4	B	70	GLY	0	0.033	-0.081	3.877	2.330	3.478	-0.011	-0.669	-0.468	0.003
5	B	71	LEU	0	0.106	-0.002	6.634	-0.133	-0.133	0.000	0.000	0.000	0.000
6	B	71	LEU	0	-0.069	0.110	10.802	0.004	0.004	0.000	0.000	0.000	0.000
7	B	72	ARG	0	0.143	-0.036	8.094	-0.308	-0.308	0.000	0.000	0.000	0.000
8	B	72	ARG	1	0.891	1.069	7.377	-1.430	-1.430	0.000	0.000	0.000	0.000
9	B	73	HIS	0	0.094	-0.079	3.504	-0.170	-0.085	0.031	0.006	-0.122	0.000
10	B	73	HIS	0	-0.096	0.076	2.641	-1.833	-0.439	1.617	-0.919	-2.093	-0.002
11	B	74	PHE	0	0.094	-0.083	4.865	-0.602	-0.541	-0.002	-0.004	-0.055	0.000
12	B	74	PHE	0	-0.064	0.087	6.596	-0.045	-0.045	0.000	0.000	0.000	0.000
13	B	75	SER	0	0.097	-0.087	7.508	-0.079	-0.079	0.000	0.000	0.000	0.000
14	B	75	SER	0	-0.068	0.048	10.054	0.020	0.020	0.000	0.000	0.000	0.000
15	B	76	MET	0	0.097	-0.061	8.134	0.016	0.016	0.000	0.000	0.000	0.000
16	B	76	MET	0	-0.093	0.092	6.025	0.135	0.135	0.000	0.000	0.000	0.000
17	B	77	LYS	0	0.063	-0.092	7.799	0.101	0.101	0.000	0.000	0.000	0.000
18	B	77	LYS	1	0.702	0.985	6.531	1.013	1.013	0.000	0.000	0.000	0.000
19	B	78	VAL	0	0.137	-0.077	9.096	0.014	0.014	0.000	0.000	0.000	0.000
20	B	78	VAL	0	-0.084	0.075	11.474	0.009	0.009	0.000	0.000	0.000	0.000
21	B	79	CYS	0	0.161	-0.114	12.084	0.017	0.017	0.000	0.000	0.000	0.000
22	B	79	CYS	0	-0.169	0.105	12.569	0.026	0.026	0.000	0.000	0.000	0.000
23	B	80	GLU	0	0.017	-0.133	12.093	0.068	0.068	0.000	0.000	0.000	0.000
24	B	80	GLU	-1	-0.892	-0.814	9.054	-0.784	-0.784	0.000	0.000	0.000	0.000
25	B	81	LYS	0	0.058	-0.081	13.258	0.042	0.042	0.000	0.000	0.000	0.000
26	B	81	LYS	1	0.703	1.003	12.980	0.534	0.534	0.000	0.000	0.000	0.000
27	B	82	VAL	0	0.081	-0.099	15.079	0.015	0.015	0.000	0.000	0.000	0.000
28	B	82	VAL	0	-0.049	0.098	16.604	0.002	0.002	0.000	0.000	0.000	0.000
29	B	83	GLN	0	0.124	-0.080	17.072	0.020	0.020	0.000	0.000	0.000	0.000
30	B	83	GLN	0	-0.116	0.085	16.774	0.019	0.019	0.000	0.000	0.000	0.000
31	B	84	ARG	0	0.040	-0.082	17.415	0.027	0.027	0.000	0.000	0.000	0.000
32	B	84	ARG	1	0.860	1.049	16.684	0.226	0.226	0.000	0.000	0.000	0.000
33	B	85	LYS	0	0.023	-0.123	18.887	0.008	0.008	0.000	0.000	0.000	0.000
34	B	85	LYS	1	0.739	0.994	17.879	0.274	0.274	0.000	0.000	0.000	0.000
35	B	86	GLY	0	0.055	-0.054	21.041	0.015	0.015	0.000	0.000	0.000	0.000
36	B	87	THR	0	0.010	-0.016	23.112	0.011	0.011	0.000	0.000	0.000	0.000
37	B	87	THR	0	-0.024	0.066	25.585	0.006	0.006	0.000	0.000	0.000	0.000
38	B	88	THR	0	-0.003	-0.035	21.244	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	88	THR	0	-0.096	-0.005	19.437	-0.013	-0.013	0.000	0.000	0.000	0.000
40	B	89	SER	0	0.039	-0.090	21.565	0.019	0.019	0.000	0.000	0.000	0.000
41	B	89	SER	0	-0.004	0.087	22.972	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	90	TYR	0	0.162	-0.045	19.557	-0.024	-0.024	0.000	0.000	0.000	0.000
43	B	90	TYR	0	-0.160	0.030	17.525	0.001	0.001	0.000	0.000	0.000	0.000
44	B	91	ASN	0	0.071	-0.092	18.545	-0.034	-0.034	0.000	0.000	0.000	0.000
45	B	91	ASN	0	-0.145	0.045	21.157	0.023	0.023	0.000	0.000	0.000	0.000
46	B	92	GLU	0	0.126	-0.094	18.824	-0.036	-0.036	0.000	0.000	0.000	0.000
47	B	92	GLU	-1	-0.829	-0.718	19.844	-0.209	-0.209	0.000	0.000	0.000	0.000
48	B	93	VAL	0	0.055	-0.104	16.213	-0.036	-0.036	0.000	0.000	0.000	0.000
49	B	93	VAL	0	-0.076	0.099	14.635	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	94	ALA	0	0.126	-0.085	14.453	-0.087	-0.087	0.000	0.000	0.000	0.000
51	B	94	ALA	0	-0.085	0.085	15.903	0.010	0.010	0.000	0.000	0.000	0.000
52	B	95	ASP	0	0.060	-0.116	14.359	-0.096	-0.096	0.000	0.000	0.000	0.000
53	B	95	ASP	-1	-0.871	-0.770	18.108	-0.287	-0.287	0.000	0.000	0.000	0.000
54	B	96	GLU	0	0.087	-0.118	15.181	-0.028	-0.028	0.000	0.000	0.000	0.000
55	B	96	GLU	-1	-0.865	-0.792	14.895	-0.388	-0.388	0.000	0.000	0.000	0.000
56	B	97	LEU	0	0.074	-0.076	11.169	-0.053	-0.053	0.000	0.000	0.000	0.000
57	B	97	LEU	0	-0.108	0.094	9.570	-0.027	-0.027	0.000	0.000	0.000	0.000
58	B	98	VAL	0	0.076	-0.103	10.154	-0.249	-0.249	0.000	0.000	0.000	0.000
59	B	98	VAL	0	-0.110	0.078	12.983	0.016	0.016	0.000	0.000	0.000	0.000
60	B	99	SER	0	0.048	-0.056	11.684	-0.073	-0.073	0.000	0.000	0.000	0.000
61	B	99	SER	0	-0.041	0.064	14.426	0.013	0.013	0.000	0.000	0.000	0.000
62	B	100	GLU	0	0.066	-0.089	10.069	0.076	0.076	0.000	0.000	0.000	0.000
63	B	100	GLU	-1	-0.872	-0.792	9.113	-0.929	-0.929	0.000	0.000	0.000	0.000
64	B	101	PHE	0	0.095	-0.055	7.260	-0.058	-0.058	0.000	0.000	0.000	0.000
65	B	101	PHE	0	-0.108	0.051	3.979	-0.129	-0.036	0.000	-0.022	-0.071	0.000
66	B	102	THR	0	-0.020	-0.090	8.143	-0.021	-0.021	0.000	0.000	0.000	0.000
67	B	102	THR	0	-0.088	0.053	12.319	0.005	0.005	0.000	0.000	0.000	0.000
68	B	103	ASN	0	0.114	-0.061	11.258	0.080	0.080	0.000	0.000	0.000	0.000
69	B	103	ASN	0	-0.157	0.031	12.291	0.060	0.060	0.000	0.000	0.000	0.000
70	B	104	SER	0	0.124	-0.061	7.753	0.092	0.092	0.000	0.000	0.000	0.000
71	B	104	SER	0	-0.065	0.057	6.748	-0.023	-0.023	0.000	0.000	0.000	0.000
72	B	105	ASN	0	0.038	-0.051	9.054	0.055	0.055	0.000	0.000	0.000	0.000
73	B	105	ASN	0	-0.068	0.052	10.090	-0.039	-0.039	0.000	0.000	0.000	0.000
74	B	106	ASN	0	0.064	-0.065	9.359	0.077	0.077	0.000	0.000	0.000	0.000
75	B	106	ASN	0	-0.121	0.046	6.957	-0.067	-0.067	0.000	0.000	0.000	0.000
76	B	107	HIS	0	0.114	-0.080	10.175	0.047	0.047	0.000	0.000	0.000	0.000
77	B	107	HIS	0	-0.037	0.139	9.166	0.015	0.015	0.000	0.000	0.000	0.000
78	B	108	LEU	0	0.061	-0.128	10.614	0.036	0.036	0.000	0.000	0.000	0.000
79	B	108	LEU	0	-0.071	0.127	12.556	0.012	0.012	0.000	0.000	0.000	0.000
80	B	109	ALA	0	0.156	-0.075	14.219	-0.033	-0.033	0.000	0.000	0.000	0.000
81	B	109	ALA	0	-0.061	0.110	17.520	0.006	0.006	0.000	0.000	0.000	0.000
82	B	110	ALA	0	0.040	-0.114	16.694	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	110	ALA	0	-0.054	0.108	17.761	0.007	0.007	0.000	0.000	0.000	0.000
84	B	111	ASP	0	0.032	-0.153	13.726	0.041	0.041	0.000	0.000	0.000	0.000
85	B	111	ASP	-1	-0.971	-0.824	13.103	-0.279	-0.279	0.000	0.000	0.000	0.000
86	B	112	SER	0	-0.025	-0.122	13.914	-0.029	-0.029	0.000	0.000	0.000	0.000
87	B	112	SER	0	0.036	0.089	14.053	0.022	0.022	0.000	0.000	0.000	0.000
88	B	113	ALA	0	0.078	-0.093	14.951	-0.025	-0.025	0.000	0.000	0.000	0.000
89	B	113	ALA	0	-0.064	0.117	18.868	0.009	0.009	0.000	0.000	0.000	0.000
90	B	114	TYR	0	-0.015	-0.120	15.221	0.019	0.019	0.000	0.000	0.000	0.000
91	B	114	TYR	0	-0.057	0.097	14.405	0.011	0.011	0.000	0.000	0.000	0.000
92	B	115	ASP	0	0.102	-0.094	10.902	0.015	0.015	0.000	0.000	0.000	0.000
93	B	115	ASP	-1	-0.873	-0.755	9.520	-0.811	-0.811	0.000	0.000	0.000	0.000
94	B	116	GLN	0	0.190	-0.091	11.925	-0.055	-0.055	0.000	0.000	0.000	0.000
95	B	116	GLN	0	-0.086	0.117	14.800	0.035	0.035	0.000	0.000	0.000	0.000
96	B	117	LYS	0	0.059	-0.124	14.134	0.001	0.001	0.000	0.000	0.000	0.000
97	B	117	LYS	1	0.875	1.077	16.439	0.189	0.189	0.000	0.000	0.000	0.000
98	B	118	ASN	0	0.094	-0.042	12.499	0.054	0.054	0.000	0.000	0.000	0.000
99	B	118	ASN	0	-0.100	0.061	11.580	0.015	0.015	0.000	0.000	0.000	0.000
100	B	119	ILE	0	0.075	-0.112	11.091	0.101	0.101	0.000	0.000	0.000	0.000
101	B	119	ILE	0	-0.045	0.129	8.894	-0.008	-0.008	0.000	0.000	0.000	0.000
102	B	120	ARG	0	0.113	-0.090	11.826	0.031	0.031	0.000	0.000	0.000	0.000
103	B	120	ARG	1	0.755	1.000	16.017	0.306	0.306	0.000	0.000	0.000	0.000
104	B	121	ARG	0	0.104	-0.079	15.388	0.030	0.030	0.000	0.000	0.000	0.000
105	B	121	ARG	1	0.710	0.977	15.462	0.061	0.061	0.000	0.000	0.000	0.000
106	B	122	ARG	0	0.009	-0.142	11.430	0.083	0.083	0.000	0.000	0.000	0.000
107	B	122	ARG	1	0.781	1.005	9.981	0.072	0.072	0.000	0.000	0.000	0.000
108	B	123	VAL	0	0.147	-0.064	12.918	0.066	0.066	0.000	0.000	0.000	0.000
109	B	123	VAL	0	-0.064	0.116	12.265	-0.003	-0.003	0.000	0.000	0.000	0.000
110	B	124	TYR	0	0.052	-0.106	13.973	0.025	0.025	0.000	0.000	0.000	0.000
111	B	124	TYR	0	-0.128	0.072	17.820	0.008	0.008	0.000	0.000	0.000	0.000
112	B	125	ASP	0	0.091	-0.049	15.787	0.008	0.008	0.000	0.000	0.000	0.000
113	B	125	ASP	-1	-0.826	-0.788	14.751	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	126	ALA	0	0.137	-0.074	13.066	0.056	0.056	0.000	0.000	0.000	0.000
115	B	126	ALA	0	-0.084	0.099	12.247	-0.017	-0.017	0.000	0.000	0.000	0.000
116	B	127	LEU	0	0.092	-0.097	14.314	0.022	0.022	0.000	0.000	0.000	0.000
117	B	127	LEU	0	-0.109	0.074	16.151	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	128	ASN	0	0.121	-0.025	17.330	0.005	0.005	0.000	0.000	0.000	0.000
119	B	128	ASN	0	-0.133	0.044	19.166	-0.013	-0.013	0.000	0.000	0.000	0.000
120	B	129	VAL	0	0.091	-0.073	17.620	-0.003	-0.003	0.000	0.000	0.000	0.000
121	B	129	VAL	0	-0.083	0.083	15.538	0.006	0.006	0.000	0.000	0.000	0.000
122	B	130	LEU	0	0.120	-0.069	17.180	0.021	0.021	0.000	0.000	0.000	0.000
123	B	130	LEU	0	-0.095	0.077	15.227	-0.006	-0.006	0.000	0.000	0.000	0.000
124	B	131	MET	0	0.108	-0.084	18.188	0.000	0.000	0.000	0.000	0.000	0.000
125	B	131	MET	0	-0.116	0.068	21.693	0.001	0.001	0.000	0.000	0.000	0.000
126	B	132	ALA	0	0.126	-0.062	21.568	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	132	ALA	0	-0.109	0.076	21.722	0.003	0.003	0.000	0.000	0.000	0.000
128	B	133	MET	0	0.021	-0.125	20.721	0.005	0.005	0.000	0.000	0.000	0.000
129	B	133	MET	0	-0.138	0.077	19.116	0.007	0.007	0.000	0.000	0.000	0.000
130	B	134	ASN	0	0.127	-0.052	22.124	0.001	0.001	0.000	0.000	0.000	0.000
131	B	134	ASN	0	-0.134	0.055	25.445	0.003	0.003	0.000	0.000	0.000	0.000
132	B	135	ILE	0	0.144	-0.043	19.992	-0.004	-0.004	0.000	0.000	0.000	0.000
133	B	135	ILE	0	-0.145	0.065	18.219	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	136	ILE	0	0.022	-0.119	20.817	-0.011	-0.011	0.000	0.000	0.000	0.000
135	B	136	ILE	0	-0.127	0.052	18.638	-0.008	-0.008	0.000	0.000	0.000	0.000
136	B	137	SER	0	0.059	-0.084	22.024	0.011	0.011	0.000	0.000	0.000	0.000
137	B	137	SER	0	-0.046	0.045	25.414	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	138	LYS	0	0.049	-0.037	23.190	0.006	0.006	0.000	0.000	0.000	0.000
139	B	138	LYS	1	0.789	1.013	20.369	0.088	0.088	0.000	0.000	0.000	0.000
140	B	139	GLU	0	0.128	-0.099	24.277	0.007	0.007	0.000	0.000	0.000	0.000
141	B	139	GLU	-1	-0.916	-0.785	27.613	-0.063	-0.063	0.000	0.000	0.000	0.000
142	B	140	LYS	0	0.055	-0.096	28.043	-0.006	-0.006	0.000	0.000	0.000	0.000
143	B	140	LYS	1	0.888	1.082	30.999	0.071	0.071	0.000	0.000	0.000	0.000
144	B	141	LYS	0	-0.025	-0.187	26.117	0.003	0.003	0.000	0.000	0.000	0.000
145	B	141	LYS	1	0.890	1.062	25.525	0.102	0.102	0.000	0.000	0.000	0.000
146	B	142	GLU	0	0.126	-0.074	25.092	-0.017	-0.017	0.000	0.000	0.000	0.000
147	B	142	GLU	-1	-0.908	-0.785	26.877	-0.088	-0.088	0.000	0.000	0.000	0.000
148	B	143	ILE	0	0.016	-0.120	21.867	0.016	0.016	0.000	0.000	0.000	0.000
149	B	143	ILE	0	-0.085	0.080	19.857	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	144	LYS	0	0.038	-0.115	23.174	-0.016	-0.016	0.000	0.000	0.000	0.000
151	B	144	LYS	1	0.863	1.055	25.340	0.081	0.081	0.000	0.000	0.000	0.000
152	B	145	TRP	0	0.139	-0.067	21.602	0.006	0.006	0.000	0.000	0.000	0.000
153	B	145	TRP	0	-0.039	0.097	17.453	-0.008	-0.008	0.000	0.000	0.000	0.000
154	B	146	ILE	0	-0.038	-0.112	22.345	0.000	0.000	0.000	0.000	0.000	0.000
155	B	146	ILE	0	-0.102	0.109	23.907	0.001	0.001	0.000	0.000	0.000	0.000
156	B	147	GLY	0	0.056	-0.110	21.990	0.000	0.000	0.000	0.000	0.000	0.000
157	B	148	LEU	0	0.036	0.006	19.718	0.003	0.003	0.000	0.000	0.000	0.000
158	B	148	LEU	0	-0.064	0.089	16.554	0.000	0.000	0.000	0.000	0.000	0.000
159	B	149	PRO	0	0.033	-0.078	20.451	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:68:GLY)