FMO DATABASE

FMODB ID: J2Y79

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

Total energy (hartree)

FMO2-HF: Electronic energy	-548840.097955
FMO2-HF: Nuclear repulsion	515498.411083
FMO2-HF: Total energy	-33341.686872
FMO2-MP2: Total energy	-33437.33698

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.
-2.152	1.021	1.228	-1.944	-2.454	-0.007

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 : 0.052 / q_NPA : 0.016

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	0.859	1.069	3.878	1.180	1.552	0.003	-0.165	-0.209	0.000
4	B	70	GLY	0	0.035	-0.080	3.776	2.400	3.726	-0.017	-0.763	-0.545	0.003
5	B	71	LEU	0	0.182	-0.063	6.495	-0.137	-0.137	0.000	0.000	0.000	0.000
6	B	71	LEU	0	-0.108	0.168	10.530	0.014	0.014	0.000	0.000	0.000	0.000
7	B	72	ARG	0	0.138	-0.038	7.939	-0.330	-0.330	0.000	0.000	0.000	0.000
8	B	72	ARG	1	0.875	1.072	6.944	-1.502	-1.502	0.000	0.000	0.000	0.000
9	B	73	HIS	0	0.108	-0.088	3.391	-0.110	-0.060	0.057	0.042	-0.148	0.000
10	B	73	HIS	0	-0.093	0.093	2.832	-2.869	-1.562	1.188	-1.045	-1.450	-0.010
11	B	74	PHE	0	0.051	-0.100	4.817	-0.724	-0.670	-0.002	-0.003	-0.049	0.000
12	B	74	PHE	0	-0.064	0.087	6.755	-0.057	-0.057	0.000	0.000	0.000	0.000
13	B	75	SER	0	0.111	-0.092	7.532	-0.088	-0.088	0.000	0.000	0.000	0.000
14	B	75	SER	0	-0.047	0.069	10.126	0.020	0.020	0.000	0.000	0.000	0.000
15	B	76	MET	0	0.105	-0.086	8.339	0.017	0.017	0.000	0.000	0.000	0.000
16	B	76	MET	0	-0.085	0.114	6.735	0.108	0.108	0.000	0.000	0.000	0.000
17	B	77	LYS	0	0.024	-0.115	8.209	0.039	0.039	0.000	0.000	0.000	0.000
18	B	77	LYS	1	0.888	1.087	6.463	1.169	1.169	0.000	0.000	0.000	0.000
19	B	78	VAL	0	0.107	-0.121	9.478	0.020	0.020	0.000	0.000	0.000	0.000
20	B	78	VAL	0	-0.097	0.103	11.485	0.008	0.008	0.000	0.000	0.000	0.000
21	B	79	CYS	0	0.155	-0.085	12.489	0.003	0.003	0.000	0.000	0.000	0.000
22	B	79	CYS	0	-0.164	0.095	13.153	0.011	0.011	0.000	0.000	0.000	0.000
23	B	80	GLU	0	0.045	-0.126	12.624	0.056	0.056	0.000	0.000	0.000	0.000
24	B	80	GLU	-1	-0.974	-0.848	10.682	-0.529	-0.529	0.000	0.000	0.000	0.000
25	B	81	LYS	0	0.090	-0.098	13.618	0.033	0.033	0.000	0.000	0.000	0.000
26	B	81	LYS	1	0.720	1.025	13.645	0.482	0.482	0.000	0.000	0.000	0.000
27	B	82	VAL	0	0.078	-0.104	15.437	0.013	0.013	0.000	0.000	0.000	0.000
28	B	82	VAL	0	-0.070	0.115	16.970	0.002	0.002	0.000	0.000	0.000	0.000
29	B	83	GLN	0	0.160	-0.075	17.636	0.013	0.013	0.000	0.000	0.000	0.000
30	B	83	GLN	0	-0.112	0.093	17.957	0.021	0.021	0.000	0.000	0.000	0.000
31	B	84	ARG	0	0.042	-0.108	17.936	0.022	0.022	0.000	0.000	0.000	0.000
32	B	84	ARG	1	0.845	1.061	17.607	0.205	0.205	0.000	0.000	0.000	0.000
33	B	85	LYS	0	0.008	-0.136	19.461	0.007	0.007	0.000	0.000	0.000	0.000
34	B	85	LYS	1	0.839	1.081	18.821	0.246	0.246	0.000	0.000	0.000	0.000
35	B	86	GLY	0	0.026	-0.052	21.445	0.012	0.012	0.000	0.000	0.000	0.000
36	B	87	THR	0	-0.002	-0.031	23.709	0.009	0.009	0.000	0.000	0.000	0.000
37	B	87	THR	0	-0.024	0.075	26.272	0.006	0.006	0.000	0.000	0.000	0.000
38	B	88	THR	0	-0.003	-0.071	21.631	-0.005	-0.005	0.000	0.000	0.000	0.000
39	B	88	THR	0	-0.056	0.036	19.728	-0.010	-0.010	0.000	0.000	0.000	0.000
40	B	89	SER	0	0.064	-0.084	22.022	0.019	0.019	0.000	0.000	0.000	0.000
41	B	89	SER	0	0.005	0.094	23.152	-0.003	-0.003	0.000	0.000	0.000	0.000
42	B	90	TYR	0	0.164	-0.062	19.536	-0.024	-0.024	0.000	0.000	0.000	0.000
43	B	90	TYR	0	-0.164	0.040	17.947	0.000	0.000	0.000	0.000	0.000	0.000
44	B	91	ASN	0	0.023	-0.109	18.805	-0.034	-0.034	0.000	0.000	0.000	0.000
45	B	91	ASN	0	-0.099	0.090	21.709	0.024	0.024	0.000	0.000	0.000	0.000
46	B	92	GLU	0	0.193	-0.042	19.539	-0.028	-0.028	0.000	0.000	0.000	0.000
47	B	92	GLU	-1	-0.903	-0.805	19.860	-0.204	-0.204	0.000	0.000	0.000	0.000
48	B	93	VAL	0	0.105	-0.126	16.607	-0.040	-0.040	0.000	0.000	0.000	0.000
49	B	93	VAL	0	-0.125	0.113	14.885	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	94	ALA	0	0.107	-0.099	14.748	-0.080	-0.080	0.000	0.000	0.000	0.000
51	B	94	ALA	0	-0.121	0.091	16.159	0.008	0.008	0.000	0.000	0.000	0.000
52	B	95	ASP	0	0.069	-0.127	14.837	-0.092	-0.092	0.000	0.000	0.000	0.000
53	B	95	ASP	-1	-0.953	-0.823	18.734	-0.283	-0.283	0.000	0.000	0.000	0.000
54	B	96	GLU	0	0.081	-0.123	15.477	-0.040	-0.040	0.000	0.000	0.000	0.000
55	B	96	GLU	-1	-0.911	-0.818	15.244	-0.358	-0.358	0.000	0.000	0.000	0.000
56	B	97	LEU	0	0.084	-0.095	11.405	-0.055	-0.055	0.000	0.000	0.000	0.000
57	B	97	LEU	0	-0.086	0.095	9.929	-0.026	-0.026	0.000	0.000	0.000	0.000
58	B	98	VAL	0	0.034	-0.106	10.786	-0.230	-0.230	0.000	0.000	0.000	0.000
59	B	98	VAL	0	-0.109	0.089	13.416	0.012	0.012	0.000	0.000	0.000	0.000
60	B	99	SER	0	0.083	-0.063	12.202	-0.086	-0.086	0.000	0.000	0.000	0.000
61	B	99	SER	0	-0.037	0.073	15.164	0.012	0.012	0.000	0.000	0.000	0.000
62	B	100	GLU	0	0.065	-0.118	11.007	0.064	0.064	0.000	0.000	0.000	0.000
63	B	100	GLU	-1	-0.967	-0.829	10.173	-0.829	-0.829	0.000	0.000	0.000	0.000
64	B	101	PHE	0	0.126	-0.077	7.771	-0.075	-0.075	0.000	0.000	0.000	0.000
65	B	101	PHE	0	-0.153	0.048	4.783	-0.206	-0.142	-0.001	-0.010	-0.053	0.000
66	B	102	THR	0	-0.022	-0.123	8.674	-0.053	-0.053	0.000	0.000	0.000	0.000
67	B	102	THR	0	-0.077	0.077	12.480	0.039	0.039	0.000	0.000	0.000	0.000
68	B	103	ASN	0	0.091	-0.070	11.665	0.063	0.063	0.000	0.000	0.000	0.000
69	B	103	ASN	0	-0.167	0.065	13.236	0.068	0.068	0.000	0.000	0.000	0.000
70	B	104	SER	0	0.092	-0.067	8.391	0.095	0.095	0.000	0.000	0.000	0.000
71	B	104	SER	0	-0.058	0.060	7.454	0.007	0.007	0.000	0.000	0.000	0.000
72	B	105	ASN	0	0.122	-0.045	9.726	0.063	0.063	0.000	0.000	0.000	0.000
73	B	105	ASN	0	-0.074	0.051	9.985	-0.072	-0.072	0.000	0.000	0.000	0.000
74	B	106	ASN	0	0.006	-0.072	9.271	0.082	0.082	0.000	0.000	0.000	0.000
75	B	106	ASN	0	-0.157	0.041	6.166	-0.002	-0.002	0.000	0.000	0.000	0.000
76	B	107	HIS	0	0.101	-0.063	10.246	0.047	0.047	0.000	0.000	0.000	0.000
77	B	107	HIS	0	-0.080	0.088	9.418	0.049	0.049	0.000	0.000	0.000	0.000
78	B	108	LEU	0	0.066	-0.158	10.851	0.051	0.051	0.000	0.000	0.000	0.000
79	B	108	LEU	0	-0.037	0.138	12.975	0.012	0.012	0.000	0.000	0.000	0.000
80	B	109	ALA	0	0.224	-0.077	14.140	-0.032	-0.032	0.000	0.000	0.000	0.000
81	B	109	ALA	0	-0.092	0.139	17.736	0.008	0.008	0.000	0.000	0.000	0.000
82	B	110	ALA	0	-0.006	-0.108	16.680	-0.006	-0.006	0.000	0.000	0.000	0.000
83	B	110	ALA	0	-0.041	0.096	17.703	0.007	0.007	0.000	0.000	0.000	0.000
84	B	111	ASP	0	-0.026	-0.188	13.740	0.047	0.047	0.000	0.000	0.000	0.000
85	B	111	ASP	-1	-0.972	-0.815	13.122	-0.315	-0.315	0.000	0.000	0.000	0.000
86	B	112	SER	0	0.131	-0.063	14.030	-0.054	-0.054	0.000	0.000	0.000	0.000
87	B	112	SER	0	0.013	0.109	14.407	0.025	0.025	0.000	0.000	0.000	0.000
88	B	113	ALA	0	0.071	-0.088	15.085	-0.042	-0.042	0.000	0.000	0.000	0.000
89	B	113	ALA	0	-0.078	0.102	18.949	0.010	0.010	0.000	0.000	0.000	0.000
90	B	114	TYR	0	-0.098	-0.120	15.577	0.016	0.016	0.000	0.000	0.000	0.000
91	B	114	TYR	0	-0.027	0.099	14.696	0.018	0.018	0.000	0.000	0.000	0.000
92	B	115	ASP	0	0.134	-0.129	11.517	0.010	0.010	0.000	0.000	0.000	0.000
93	B	115	ASP	-1	-0.879	-0.804	10.714	-0.741	-0.741	0.000	0.000	0.000	0.000
94	B	116	GLN	0	0.193	-0.066	12.406	-0.064	-0.064	0.000	0.000	0.000	0.000
95	B	116	GLN	0	-0.131	0.105	15.651	0.011	0.011	0.000	0.000	0.000	0.000
96	B	117	LYS	0	0.013	-0.149	14.715	0.005	0.005	0.000	0.000	0.000	0.000
97	B	117	LYS	1	0.889	1.069	16.658	0.207	0.207	0.000	0.000	0.000	0.000
98	B	118	ASN	0	0.067	-0.046	12.677	0.057	0.057	0.000	0.000	0.000	0.000
99	B	118	ASN	0	-0.134	0.070	11.449	-0.025	-0.025	0.000	0.000	0.000	0.000
100	B	119	ILE	0	0.086	-0.130	11.330	0.080	0.080	0.000	0.000	0.000	0.000
101	B	119	ILE	0	-0.033	0.139	9.454	0.004	0.004	0.000	0.000	0.000	0.000
102	B	120	ARG	0	0.046	-0.111	12.113	0.040	0.040	0.000	0.000	0.000	0.000
103	B	120	ARG	1	0.824	1.057	16.411	0.294	0.294	0.000	0.000	0.000	0.000
104	B	121	ARG	0	0.153	-0.086	15.620	0.031	0.031	0.000	0.000	0.000	0.000
105	B	121	ARG	1	0.722	0.989	15.688	0.048	0.048	0.000	0.000	0.000	0.000
106	B	122	ARG	0	0.010	-0.126	11.786	0.086	0.086	0.000	0.000	0.000	0.000
107	B	122	ARG	1	0.845	1.085	10.499	0.079	0.079	0.000	0.000	0.000	0.000
108	B	123	VAL	0	0.087	-0.096	13.268	0.068	0.068	0.000	0.000	0.000	0.000
109	B	123	VAL	0	-0.060	0.125	12.846	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	124	TYR	0	0.073	-0.079	14.295	0.023	0.023	0.000	0.000	0.000	0.000
111	B	124	TYR	0	-0.087	0.060	18.240	0.004	0.004	0.000	0.000	0.000	0.000
112	B	125	ASP	0	0.147	-0.070	15.626	0.007	0.007	0.000	0.000	0.000	0.000
113	B	125	ASP	-1	-0.934	-0.838	14.684	0.031	0.031	0.000	0.000	0.000	0.000
114	B	126	ALA	0	0.102	-0.074	13.458	0.053	0.053	0.000	0.000	0.000	0.000
115	B	126	ALA	0	-0.085	0.099	12.547	-0.014	-0.014	0.000	0.000	0.000	0.000
116	B	127	LEU	0	0.095	-0.088	14.630	0.026	0.026	0.000	0.000	0.000	0.000
117	B	127	LEU	0	-0.102	0.078	16.591	-0.004	-0.004	0.000	0.000	0.000	0.000
118	B	128	ASN	0	0.143	-0.056	17.689	0.009	0.009	0.000	0.000	0.000	0.000
119	B	128	ASN	0	-0.143	0.059	19.481	-0.014	-0.014	0.000	0.000	0.000	0.000
120	B	129	VAL	0	0.066	-0.053	17.942	-0.003	-0.003	0.000	0.000	0.000	0.000
121	B	129	VAL	0	-0.047	0.063	16.475	0.007	0.007	0.000	0.000	0.000	0.000
122	B	130	LEU	0	0.114	-0.094	17.615	0.016	0.016	0.000	0.000	0.000	0.000
123	B	130	LEU	0	-0.115	0.095	15.092	-0.004	-0.004	0.000	0.000	0.000	0.000
124	B	131	MET	0	0.122	-0.103	18.535	0.001	0.001	0.000	0.000	0.000	0.000
125	B	131	MET	0	-0.139	0.090	21.614	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	132	ALA	0	0.148	-0.080	21.955	-0.005	-0.005	0.000	0.000	0.000	0.000
127	B	132	ALA	0	-0.096	0.109	22.433	0.002	0.002	0.000	0.000	0.000	0.000
128	B	133	MET	0	0.003	-0.112	21.224	0.005	0.005	0.000	0.000	0.000	0.000
129	B	133	MET	0	-0.131	0.073	19.560	0.007	0.007	0.000	0.000	0.000	0.000
130	B	134	ASN	0	0.093	-0.082	22.610	0.002	0.002	0.000	0.000	0.000	0.000
131	B	134	ASN	0	-0.119	0.071	25.589	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	135	ILE	0	0.168	-0.065	20.428	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	135	ILE	0	-0.160	0.085	18.715	0.001	0.001	0.000	0.000	0.000	0.000
134	B	136	ILE	0	-0.011	-0.133	21.142	-0.009	-0.009	0.000	0.000	0.000	0.000
135	B	136	ILE	0	-0.107	0.061	18.917	-0.006	-0.006	0.000	0.000	0.000	0.000
136	B	137	SER	0	0.022	-0.070	22.336	0.011	0.011	0.000	0.000	0.000	0.000
137	B	137	SER	0	-0.083	0.044	25.245	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	138	LYS	0	0.079	-0.066	23.922	0.004	0.004	0.000	0.000	0.000	0.000
139	B	138	LYS	1	0.831	1.011	22.679	0.094	0.094	0.000	0.000	0.000	0.000
140	B	139	GLU	0	0.046	-0.134	24.868	0.007	0.007	0.000	0.000	0.000	0.000
141	B	139	GLU	-1	-0.949	-0.800	28.325	-0.053	-0.053	0.000	0.000	0.000	0.000
142	B	140	LYS	0	0.074	-0.144	28.636	-0.004	-0.004	0.000	0.000	0.000	0.000
143	B	140	LYS	1	0.910	1.113	31.200	0.067	0.067	0.000	0.000	0.000	0.000
144	B	141	LYS	0	-0.075	-0.171	26.116	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	141	LYS	1	0.891	1.075	26.826	0.090	0.090	0.000	0.000	0.000	0.000
146	B	142	GLU	0	0.126	-0.079	25.993	-0.016	-0.016	0.000	0.000	0.000	0.000
147	B	142	GLU	-1	-0.919	-0.803	27.570	-0.077	-0.077	0.000	0.000	0.000	0.000
148	B	143	ILE	0	0.070	-0.103	22.347	0.017	0.017	0.000	0.000	0.000	0.000
149	B	143	ILE	0	-0.095	0.083	20.215	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	144	LYS	0	0.026	-0.109	23.792	-0.014	-0.014	0.000	0.000	0.000	0.000
151	B	144	LYS	1	0.933	1.099	25.916	0.073	0.073	0.000	0.000	0.000	0.000
152	B	145	TRP	0	0.191	-0.058	21.990	0.007	0.007	0.000	0.000	0.000	0.000
153	B	145	TRP	0	-0.031	0.105	18.244	-0.007	-0.007	0.000	0.000	0.000	0.000
154	B	146	ILE	0	0.001	-0.100	22.552	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	146	ILE	0	-0.134	0.080	23.993	0.001	0.001	0.000	0.000	0.000	0.000
156	B	147	GLY	0	0.024	-0.100	22.312	-0.005	-0.005	0.000	0.000	0.000	0.000
157	B	148	LEU	0	-0.013	-0.071	20.318	0.004	0.004	0.000	0.000	0.000	0.000
158	B	148	LEU	0	-0.080	0.113	17.183	0.001	0.001	0.000	0.000	0.000	0.000
159	B	149	PRO	0	0.113	-0.008	21.083	0.008	0.008	0.000	0.000	0.000	0.000

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