FMO DATABASE

FMODB ID: 7Y22K

Calculation Name: 1CMI-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CMI

Chain ID: A

ChEMBL ID:

UniProt ID: P63167

Base Structure: X-ray

Registration Date: 2025-07-14

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	165
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-617294.579994
FMO2-HF: Nuclear repulsion	582476.475995
FMO2-HF: Total energy	-34818.103999
FMO2-MP2: Total energy	-34918.368207

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:5:LYS)

Summations of interaction energy for fragment #1(A:5:LYS)

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.
-2.131	0.259	0.07	-1.102	-1.356	0.004

Interaction energy analysis for fragmet #1(A:5:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.140 / q_NPA : 0.042

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].
4	A	6	ALA	0	-0.028	0.125	4.401	0.158	0.346	0.000	-0.090	-0.097	0.000
5	A	7	VAL	0	0.016	-0.106	3.854	-0.942	0.200	-0.008	-0.558	-0.575	0.002
6	A	7	VAL	0	-0.146	0.063	4.351	-0.005	0.051	-0.001	-0.013	-0.041	0.000
7	A	8	ILE	0	0.136	-0.100	6.492	0.239	0.239	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.044	0.143	8.284	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	9	LYS	0	0.012	-0.134	9.961	-0.087	-0.087	0.000	0.000	0.000	0.000
10	A	9	LYS	1	0.821	1.051	9.218	1.002	1.002	0.000	0.000	0.000	0.000
11	A	10	ASN	0	0.129	-0.057	12.810	0.027	0.027	0.000	0.000	0.000	0.000
12	A	10	ASN	0	-0.136	0.047	16.743	0.025	0.025	0.000	0.000	0.000	0.000
13	A	11	ALA	0	0.073	-0.117	15.080	0.004	0.004	0.000	0.000	0.000	0.000
14	A	11	ALA	0	-0.048	0.126	14.376	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	12	ASP	0	0.078	-0.044	16.433	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	12	ASP	-1	-0.935	-0.851	20.099	-0.083	-0.083	0.000	0.000	0.000	0.000
17	A	13	MET	0	0.039	-0.118	18.570	0.007	0.007	0.000	0.000	0.000	0.000
18	A	13	MET	0	-0.125	0.097	16.197	0.002	0.002	0.000	0.000	0.000	0.000
19	A	14	SER	0	0.066	-0.076	17.846	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	14	SER	0	-0.046	0.046	20.016	0.004	0.004	0.000	0.000	0.000	0.000
21	A	15	GLU	0	0.099	-0.106	15.500	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	15	GLU	-1	-0.987	-0.837	15.612	-0.093	-0.093	0.000	0.000	0.000	0.000
23	A	16	GLU	0	0.047	-0.139	14.888	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	16	GLU	-1	-0.854	-0.771	18.030	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	17	MET	0	0.112	-0.072	15.477	0.024	0.024	0.000	0.000	0.000	0.000
26	A	17	MET	0	-0.095	0.119	17.408	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	18	GLN	0	0.102	-0.102	13.493	0.031	0.031	0.000	0.000	0.000	0.000
28	A	18	GLN	0	-0.133	0.073	12.645	-0.061	-0.061	0.000	0.000	0.000	0.000
29	A	19	GLN	0	0.130	-0.094	10.892	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	19	GLN	0	-0.079	0.118	11.008	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	20	ASP	0	0.092	-0.114	10.949	0.050	0.050	0.000	0.000	0.000	0.000
32	A	20	ASP	-1	-0.898	-0.752	15.016	0.085	0.085	0.000	0.000	0.000	0.000
33	A	21	SER	0	-0.004	-0.086	12.294	0.074	0.074	0.000	0.000	0.000	0.000
34	A	21	SER	0	-0.039	0.052	12.128	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	22	VAL	0	0.078	-0.077	7.824	0.089	0.089	0.000	0.000	0.000	0.000
36	A	22	VAL	0	-0.091	0.096	5.788	-0.049	-0.049	0.000	0.000	0.000	0.000
37	A	23	GLU	0	0.098	-0.103	7.818	0.233	0.233	0.000	0.000	0.000	0.000
38	A	23	GLU	-1	-0.993	-0.836	10.317	0.225	0.225	0.000	0.000	0.000	0.000
39	A	24	CYS	0	0.124	-0.109	9.595	0.127	0.127	0.000	0.000	0.000	0.000
40	A	24	CYS	0	-0.144	0.126	13.037	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	25	ALA	0	0.126	-0.103	9.584	0.028	0.028	0.000	0.000	0.000	0.000
42	A	25	ALA	0	-0.083	0.085	8.805	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	26	THR	0	-0.031	-0.110	7.083	0.162	0.162	0.000	0.000	0.000	0.000
44	A	26	THR	0	-0.054	0.053	6.001	0.135	0.135	0.000	0.000	0.000	0.000
45	A	27	GLN	0	0.124	-0.087	7.817	0.116	0.116	0.000	0.000	0.000	0.000
46	A	27	GLN	0	-0.095	0.090	11.269	-0.042	-0.042	0.000	0.000	0.000	0.000
47	A	28	ALA	0	0.056	-0.075	11.398	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	28	ALA	0	-0.109	0.076	12.090	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	29	LEU	0	0.050	-0.112	9.100	-0.183	-0.183	0.000	0.000	0.000	0.000
50	A	29	LEU	0	-0.100	0.077	7.198	0.058	0.058	0.000	0.000	0.000	0.000
51	A	30	GLU	0	0.038	-0.132	10.398	0.035	0.035	0.000	0.000	0.000	0.000
52	A	30	GLU	-1	-1.000	-0.837	9.063	0.914	0.914	0.000	0.000	0.000	0.000
53	A	31	LYS	0	0.053	-0.094	11.487	-0.078	-0.078	0.000	0.000	0.000	0.000
54	A	31	LYS	1	0.796	1.027	15.041	-0.301	-0.301	0.000	0.000	0.000	0.000
55	A	32	TYR	0	-0.001	-0.106	14.344	-0.061	-0.061	0.000	0.000	0.000	0.000
56	A	32	TYR	0	-0.096	0.056	15.115	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	33	ASN	0	0.122	-0.042	14.695	0.065	0.065	0.000	0.000	0.000	0.000
58	A	33	ASN	0	-0.113	0.054	16.298	0.036	0.036	0.000	0.000	0.000	0.000
59	A	34	ILE	0	0.139	-0.081	16.672	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	34	ILE	0	-0.106	0.087	19.594	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	35	GLU	0	0.075	-0.141	15.715	0.027	0.027	0.000	0.000	0.000	0.000
62	A	35	GLU	-1	-0.893	-0.794	15.159	0.217	0.217	0.000	0.000	0.000	0.000
63	A	36	LYS	0	0.092	-0.069	16.721	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	36	LYS	1	0.756	0.980	21.298	-0.165	-0.165	0.000	0.000	0.000	0.000
65	A	37	ASP	0	0.046	-0.101	19.042	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	37	ASP	-1	-0.870	-0.797	18.806	0.194	0.194	0.000	0.000	0.000	0.000
67	A	38	ILE	0	0.136	-0.083	14.361	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	38	ILE	0	-0.107	0.101	12.235	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	39	ALA	0	0.145	-0.103	15.463	0.005	0.005	0.000	0.000	0.000	0.000
70	A	39	ALA	0	-0.092	0.106	17.340	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	40	ALA	0	0.063	-0.107	17.207	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	40	ALA	0	-0.105	0.089	20.625	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	41	HIS	0	0.020	-0.080	17.139	-0.034	-0.034	0.000	0.000	0.000	0.000
74	A	41	HIS	0	0.004	0.127	15.153	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	42	ILE	0	0.114	-0.093	15.274	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	42	ILE	0	-0.044	0.108	12.401	0.000	0.000	0.000	0.000	0.000	0.000
77	A	43	LYS	0	0.109	-0.071	16.300	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	43	LYS	1	0.669	0.936	19.935	-0.067	-0.067	0.000	0.000	0.000	0.000
79	A	44	LYS	0	0.089	-0.106	19.763	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	44	LYS	1	0.829	1.030	21.065	-0.141	-0.141	0.000	0.000	0.000	0.000
81	A	45	GLU	0	0.007	-0.084	18.142	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	45	GLU	-1	-0.834	-0.791	17.351	0.164	0.164	0.000	0.000	0.000	0.000
83	A	46	PHE	0	0.121	-0.069	19.068	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	46	PHE	0	-0.121	0.079	14.949	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	47	ASP	0	0.045	-0.134	19.970	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	47	ASP	-1	-0.834	-0.780	23.778	0.065	0.065	0.000	0.000	0.000	0.000
87	A	48	LYS	0	0.034	-0.074	22.770	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	48	LYS	1	0.698	0.944	21.802	-0.128	-0.128	0.000	0.000	0.000	0.000
89	A	49	LYS	0	0.088	-0.081	20.842	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	49	LYS	1	0.767	0.997	17.491	-0.087	-0.087	0.000	0.000	0.000	0.000
91	A	50	TYR	0	0.032	-0.095	22.316	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	50	TYR	0	-0.113	0.045	18.241	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	51	ASN	0	0.142	-0.053	23.484	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	51	ASN	0	-0.107	0.060	27.471	0.002	0.002	0.000	0.000	0.000	0.000
95	A	52	PRO	0	0.068	-0.082	25.467	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	53	THR	0	-0.018	-0.013	26.424	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	53	THR	0	-0.053	0.068	26.660	0.002	0.002	0.000	0.000	0.000	0.000
98	A	54	TRP	0	0.055	-0.102	21.888	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	54	TRP	0	-0.096	0.116	19.334	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	55	HIS	0	0.083	-0.095	21.696	0.014	0.014	0.000	0.000	0.000	0.000
101	A	55	HIS	0	-0.099	0.097	22.747	0.005	0.005	0.000	0.000	0.000	0.000
102	A	56	CYS	0	0.135	-0.104	18.018	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	56	CYS	0	-0.171	0.089	16.175	0.018	0.018	0.000	0.000	0.000	0.000
104	A	57	ILE	0	0.060	-0.101	17.536	0.016	0.016	0.000	0.000	0.000	0.000
105	A	57	ILE	0	-0.084	0.093	18.607	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	58	VAL	0	0.064	-0.122	14.849	-0.037	-0.037	0.000	0.000	0.000	0.000
107	A	58	VAL	0	-0.085	0.127	12.995	0.007	0.007	0.000	0.000	0.000	0.000
108	A	59	GLY	0	0.071	-0.082	14.553	0.003	0.003	0.000	0.000	0.000	0.000
109	A	60	ARG	0	0.055	0.004	14.101	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	60	ARG	1	0.844	1.035	11.636	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	61	ASN	0	0.117	-0.078	15.184	-0.045	-0.045	0.000	0.000	0.000	0.000
112	A	61	ASN	0	-0.115	0.061	18.573	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	62	PHE	0	0.022	-0.079	18.411	0.022	0.022	0.000	0.000	0.000	0.000
114	A	62	PHE	0	-0.058	0.086	15.783	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	63	GLY	0	0.036	-0.086	19.761	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	64	SER	0	-0.055	-0.001	22.017	0.016	0.016	0.000	0.000	0.000	0.000
117	A	64	SER	0	0.028	0.076	21.239	0.003	0.003	0.000	0.000	0.000	0.000
118	A	65	TYR	0	0.095	-0.102	23.666	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	65	TYR	0	-0.072	0.117	26.306	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	66	VAL	0	-0.013	-0.133	24.690	0.009	0.009	0.000	0.000	0.000	0.000
121	A	66	VAL	0	-0.023	0.130	22.601	0.000	0.000	0.000	0.000	0.000	0.000
122	A	67	THR	0	0.096	-0.087	25.784	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	67	THR	0	-0.019	0.100	29.213	0.000	0.000	0.000	0.000	0.000	0.000
124	A	68	HIS	0	-0.006	-0.078	24.366	0.009	0.009	0.000	0.000	0.000	0.000
125	A	68	HIS	1	0.787	0.992	23.280	0.072	0.072	0.000	0.000	0.000	0.000
126	A	69	GLU	0	0.130	-0.107	25.875	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	69	GLU	-1	-0.901	-0.791	25.848	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	70	THR	0	-0.018	-0.092	24.665	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	70	THR	0	-0.020	0.072	26.408	0.000	0.000	0.000	0.000	0.000	0.000
130	A	71	LYS	0	0.036	-0.067	22.440	0.009	0.009	0.000	0.000	0.000	0.000
131	A	71	LYS	1	0.894	1.067	23.411	0.060	0.060	0.000	0.000	0.000	0.000
132	A	72	HIS	0	0.038	-0.110	21.037	0.002	0.002	0.000	0.000	0.000	0.000
133	A	72	HIS	0	-0.119	0.072	22.582	0.008	0.008	0.000	0.000	0.000	0.000
134	A	73	PHE	0	0.263	-0.041	19.368	0.018	0.018	0.000	0.000	0.000	0.000
135	A	73	PHE	0	-0.159	0.041	18.199	0.004	0.004	0.000	0.000	0.000	0.000
136	A	74	ILE	0	0.073	-0.120	14.900	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	74	ILE	0	-0.060	0.116	11.932	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	75	TYR	0	0.134	-0.057	14.165	0.051	0.051	0.000	0.000	0.000	0.000
139	A	75	TYR	0	-0.125	0.073	13.929	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	76	PHE	0	0.069	-0.104	9.799	-0.063	-0.063	0.000	0.000	0.000	0.000
141	A	76	PHE	0	-0.058	0.101	7.733	0.024	0.024	0.000	0.000	0.000	0.000
142	A	77	TYR	0	0.118	-0.088	7.797	0.274	0.274	0.000	0.000	0.000	0.000
143	A	77	TYR	0	-0.077	0.076	7.151	-0.077	-0.077	0.000	0.000	0.000	0.000
144	A	78	LEU	0	0.070	-0.104	4.700	-0.928	-0.921	-0.002	-0.025	0.019	0.000
145	A	78	LEU	0	-0.047	0.148	3.090	-0.529	-0.008	0.081	-0.208	-0.394	0.001
146	A	79	GLY	0	0.024	-0.090	3.825	-0.810	-0.330	0.002	-0.205	-0.277	0.001
147	A	80	GLN	0	-0.004	0.003	5.321	-1.432	-1.436	-0.002	-0.003	0.009	0.000
148	A	80	GLN	0	-0.065	0.084	8.524	0.120	0.120	0.000	0.000	0.000	0.000
149	A	81	VAL	0	0.062	-0.095	8.319	-0.239	-0.239	0.000	0.000	0.000	0.000
150	A	81	VAL	0	-0.036	0.119	9.177	0.000	0.000	0.000	0.000	0.000	0.000
151	A	82	ALA	0	0.138	-0.101	9.262	-0.058	-0.058	0.000	0.000	0.000	0.000
152	A	82	ALA	0	-0.093	0.104	12.274	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	83	ILE	0	0.063	-0.123	11.695	0.080	0.080	0.000	0.000	0.000	0.000
154	A	83	ILE	0	-0.062	0.116	9.412	0.022	0.022	0.000	0.000	0.000	0.000
155	A	84	LEU	0	0.150	-0.075	12.845	-0.088	-0.088	0.000	0.000	0.000	0.000
156	A	84	LEU	0	-0.147	0.091	16.675	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	85	LEU	0	0.104	-0.115	15.913	0.039	0.039	0.000	0.000	0.000	0.000
158	A	85	LEU	0	-0.093	0.116	14.982	0.005	0.005	0.000	0.000	0.000	0.000
159	A	86	PHE	0	0.052	-0.079	17.130	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	86	PHE	0	-0.075	0.074	20.226	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	87	LYS	0	0.119	-0.097	20.460	0.017	0.017	0.000	0.000	0.000	0.000
162	A	87	LYS	1	0.780	1.062	22.875	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	88	SER	0	0.054	-0.091	23.670	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	88	SER	0	-0.076	0.070	26.427	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	89	GLY	0	0.000	-0.085	27.138	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LYS)