FMO DATABASE

FMODB ID: MRVVZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-615750.08815
FMO2-HF: Nuclear repulsion	580932.187044
FMO2-HF: Total energy	-34817.901107
FMO2-MP2: Total energy	-34918.19158

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.
-1.455	0.547	0.022	-0.887	-1.138	0.003

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 : 0.110 / q_NPA : 0.037

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	-0.033	0.118	4.200	0.134	0.343	0.000	-0.105	-0.104	0.000
5	A	7	VAL	0	0.034	-0.105	3.794	-1.235	-0.048	-0.010	-0.574	-0.603	0.003
6	A	7	VAL	0	-0.139	0.071	4.476	0.032	0.089	-0.001	-0.018	-0.038	0.000
7	A	8	ILE	0	0.107	-0.109	6.453	0.285	0.285	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.062	0.147	8.023	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	9	LYS	0	0.045	-0.129	9.931	-0.048	-0.048	0.000	0.000	0.000	0.000
10	A	9	LYS	1	0.853	1.065	9.685	0.804	0.804	0.000	0.000	0.000	0.000
11	A	10	ASN	0	0.121	-0.048	12.669	0.021	0.021	0.000	0.000	0.000	0.000
12	A	10	ASN	0	-0.152	0.037	16.565	0.022	0.022	0.000	0.000	0.000	0.000
13	A	11	ALA	0	0.120	-0.099	15.102	0.027	0.027	0.000	0.000	0.000	0.000
14	A	11	ALA	0	-0.060	0.113	14.120	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	12	ASP	0	0.075	-0.078	16.134	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	12	ASP	-1	-0.949	-0.840	20.177	-0.083	-0.083	0.000	0.000	0.000	0.000
17	A	13	MET	0	0.058	-0.073	18.104	0.008	0.008	0.000	0.000	0.000	0.000
18	A	13	MET	0	-0.142	0.083	16.154	0.002	0.002	0.000	0.000	0.000	0.000
19	A	14	SER	0	0.053	-0.094	18.103	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	14	SER	0	-0.034	0.048	19.830	0.004	0.004	0.000	0.000	0.000	0.000
21	A	15	GLU	0	0.096	-0.113	15.487	0.000	0.000	0.000	0.000	0.000	0.000
22	A	15	GLU	-1	-0.976	-0.829	15.583	-0.109	-0.109	0.000	0.000	0.000	0.000
23	A	16	GLU	0	0.049	-0.141	14.902	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	16	GLU	-1	-0.890	-0.793	18.439	-0.032	-0.032	0.000	0.000	0.000	0.000
25	A	17	MET	0	0.126	-0.071	15.700	0.017	0.017	0.000	0.000	0.000	0.000
26	A	17	MET	0	-0.114	0.114	17.503	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	18	GLN	0	0.118	-0.114	13.939	0.028	0.028	0.000	0.000	0.000	0.000
28	A	18	GLN	0	-0.127	0.087	12.012	-0.063	-0.063	0.000	0.000	0.000	0.000
29	A	19	GLN	0	0.086	-0.125	11.076	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	19	GLN	0	-0.064	0.129	11.059	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	20	ASP	0	0.090	-0.129	11.107	0.041	0.041	0.000	0.000	0.000	0.000
32	A	20	ASP	-1	-0.885	-0.742	15.025	0.063	0.063	0.000	0.000	0.000	0.000
33	A	21	SER	0	-0.011	-0.059	12.248	0.062	0.062	0.000	0.000	0.000	0.000
34	A	21	SER	0	-0.019	0.068	12.026	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	22	VAL	0	0.056	-0.084	7.776	0.093	0.093	0.000	0.000	0.000	0.000
36	A	22	VAL	0	-0.083	0.100	5.795	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	23	GLU	0	0.118	-0.089	8.116	0.186	0.186	0.000	0.000	0.000	0.000
38	A	23	GLU	-1	-0.972	-0.830	10.354	0.190	0.190	0.000	0.000	0.000	0.000
39	A	24	CYS	0	0.122	-0.108	9.499	0.112	0.112	0.000	0.000	0.000	0.000
40	A	24	CYS	0	-0.129	0.123	12.907	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	25	ALA	0	0.121	-0.103	9.689	0.024	0.024	0.000	0.000	0.000	0.000
42	A	25	ALA	0	-0.082	0.081	8.843	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	26	THR	0	-0.047	-0.123	7.207	0.142	0.142	0.000	0.000	0.000	0.000
44	A	26	THR	0	-0.067	0.047	5.861	0.065	0.065	0.000	0.000	0.000	0.000
45	A	27	GLN	0	0.119	-0.087	7.961	0.123	0.123	0.000	0.000	0.000	0.000
46	A	27	GLN	0	-0.104	0.091	11.274	-0.034	-0.034	0.000	0.000	0.000	0.000
47	A	28	ALA	0	0.063	-0.081	11.413	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	28	ALA	0	-0.091	0.082	12.311	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	29	LEU	0	0.046	-0.112	9.307	-0.149	-0.149	0.000	0.000	0.000	0.000
50	A	29	LEU	0	-0.100	0.082	7.436	0.051	0.051	0.000	0.000	0.000	0.000
51	A	30	GLU	0	0.056	-0.132	10.522	0.037	0.037	0.000	0.000	0.000	0.000
52	A	30	GLU	-1	-1.006	-0.834	8.845	0.814	0.814	0.000	0.000	0.000	0.000
53	A	31	LYS	0	0.058	-0.076	11.475	-0.064	-0.064	0.000	0.000	0.000	0.000
54	A	31	LYS	1	0.772	1.017	15.152	-0.274	-0.274	0.000	0.000	0.000	0.000
55	A	32	TYR	0	0.011	-0.096	14.366	-0.051	-0.051	0.000	0.000	0.000	0.000
56	A	32	TYR	0	-0.102	0.056	15.390	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	33	ASN	0	0.188	-0.041	14.612	0.064	0.064	0.000	0.000	0.000	0.000
58	A	33	ASN	0	-0.130	0.049	16.633	0.031	0.031	0.000	0.000	0.000	0.000
59	A	34	ILE	0	0.099	-0.064	16.759	0.014	0.014	0.000	0.000	0.000	0.000
60	A	34	ILE	0	-0.134	0.076	20.052	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	35	GLU	0	0.103	-0.136	16.044	0.015	0.015	0.000	0.000	0.000	0.000
62	A	35	GLU	-1	-0.909	-0.804	15.442	0.246	0.246	0.000	0.000	0.000	0.000
63	A	36	LYS	0	0.145	-0.046	17.086	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	36	LYS	1	0.740	0.980	21.519	-0.161	-0.161	0.000	0.000	0.000	0.000
65	A	37	ASP	0	0.093	-0.090	19.400	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	37	ASP	-1	-0.891	-0.803	19.142	0.185	0.185	0.000	0.000	0.000	0.000
67	A	38	ILE	0	0.096	-0.117	14.650	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	38	ILE	0	-0.103	0.102	12.644	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	39	ALA	0	0.126	-0.098	15.725	0.005	0.005	0.000	0.000	0.000	0.000
70	A	39	ALA	0	-0.112	0.099	17.679	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	40	ALA	0	0.062	-0.094	17.347	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	40	ALA	0	-0.135	0.067	20.452	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	41	HIS	0	0.033	-0.086	16.949	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	41	HIS	0	-0.005	0.109	15.099	0.003	0.003	0.000	0.000	0.000	0.000
75	A	42	ILE	0	0.112	-0.096	15.256	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	42	ILE	0	-0.045	0.112	12.395	0.001	0.001	0.000	0.000	0.000	0.000
77	A	43	LYS	0	0.149	-0.055	16.272	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	43	LYS	1	0.625	0.916	19.903	-0.066	-0.066	0.000	0.000	0.000	0.000
79	A	44	LYS	0	0.070	-0.102	19.676	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	44	LYS	1	0.864	1.045	20.999	-0.120	-0.120	0.000	0.000	0.000	0.000
81	A	45	GLU	0	-0.011	-0.118	18.162	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	45	GLU	-1	-0.822	-0.787	17.196	0.148	0.148	0.000	0.000	0.000	0.000
83	A	46	PHE	0	0.135	-0.066	19.133	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	46	PHE	0	-0.104	0.087	14.993	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	47	ASP	0	0.056	-0.122	20.022	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	47	ASP	-1	-0.832	-0.784	23.829	0.061	0.061	0.000	0.000	0.000	0.000
87	A	48	LYS	0	0.018	-0.065	22.801	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	48	LYS	1	0.696	0.946	21.650	-0.118	-0.118	0.000	0.000	0.000	0.000
89	A	49	LYS	0	0.119	-0.070	21.043	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	49	LYS	1	0.763	0.997	17.538	-0.070	-0.070	0.000	0.000	0.000	0.000
91	A	50	TYR	0	0.003	-0.095	22.460	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	50	TYR	0	-0.122	0.035	18.285	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	51	ASN	0	0.116	-0.071	23.562	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	51	ASN	0	-0.109	0.057	27.411	0.003	0.003	0.000	0.000	0.000	0.000
95	A	52	PRO	0	0.037	-0.079	25.402	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	53	THR	0	0.012	-0.015	26.369	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	53	THR	0	-0.039	0.080	26.550	0.002	0.002	0.000	0.000	0.000	0.000
98	A	54	TRP	0	0.017	-0.105	21.892	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	54	TRP	0	-0.084	0.104	19.300	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	55	HIS	0	0.091	-0.086	21.656	0.011	0.011	0.000	0.000	0.000	0.000
101	A	55	HIS	0	-0.101	0.096	22.654	0.005	0.005	0.000	0.000	0.000	0.000
102	A	56	CYS	0	0.124	-0.109	18.048	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	56	CYS	0	-0.163	0.110	16.277	0.016	0.016	0.000	0.000	0.000	0.000
104	A	57	ILE	0	0.085	-0.098	17.578	0.015	0.015	0.000	0.000	0.000	0.000
105	A	57	ILE	0	-0.098	0.093	18.546	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	58	VAL	0	0.089	-0.125	14.863	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	58	VAL	0	-0.081	0.136	13.108	0.006	0.006	0.000	0.000	0.000	0.000
108	A	59	GLY	0	0.068	-0.087	14.655	0.002	0.002	0.000	0.000	0.000	0.000
109	A	60	ARG	0	0.093	0.004	14.582	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	60	ARG	1	0.824	1.037	12.287	-0.125	-0.125	0.000	0.000	0.000	0.000
111	A	61	ASN	0	0.066	-0.071	15.755	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	61	ASN	0	-0.121	0.053	19.152	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	62	PHE	0	0.073	-0.090	19.065	0.015	0.015	0.000	0.000	0.000	0.000
114	A	62	PHE	0	-0.031	0.086	16.430	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	63	GLY	0	0.007	-0.067	20.155	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	64	SER	0	-0.048	-0.008	22.535	0.013	0.013	0.000	0.000	0.000	0.000
117	A	64	SER	0	0.016	0.082	21.153	0.002	0.002	0.000	0.000	0.000	0.000
118	A	65	TYR	0	0.116	-0.101	23.660	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	65	TYR	0	-0.083	0.117	26.496	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	66	VAL	0	-0.034	-0.121	24.943	0.008	0.008	0.000	0.000	0.000	0.000
121	A	66	VAL	0	-0.029	0.105	22.928	0.000	0.000	0.000	0.000	0.000	0.000
122	A	67	THR	0	0.083	-0.094	26.157	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	67	THR	0	-0.015	0.105	29.297	0.000	0.000	0.000	0.000	0.000	0.000
124	A	68	HIS	0	0.024	-0.061	24.391	0.009	0.009	0.000	0.000	0.000	0.000
125	A	68	HIS	1	0.769	0.981	23.477	0.062	0.062	0.000	0.000	0.000	0.000
126	A	69	GLU	0	0.118	-0.115	25.624	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	69	GLU	-1	-0.885	-0.787	25.853	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	70	THR	0	0.000	-0.083	24.596	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	70	THR	0	-0.014	0.065	26.127	0.000	0.000	0.000	0.000	0.000	0.000
130	A	71	LYS	0	0.032	-0.073	22.297	0.009	0.009	0.000	0.000	0.000	0.000
131	A	71	LYS	1	0.898	1.070	23.107	0.060	0.060	0.000	0.000	0.000	0.000
132	A	72	HIS	0	0.039	-0.106	20.905	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	72	HIS	0	-0.139	0.075	22.330	0.007	0.007	0.000	0.000	0.000	0.000
134	A	73	PHE	0	0.243	-0.060	19.392	0.017	0.017	0.000	0.000	0.000	0.000
135	A	73	PHE	0	-0.146	0.052	18.402	0.006	0.006	0.000	0.000	0.000	0.000
136	A	74	ILE	0	0.093	-0.105	14.944	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	74	ILE	0	-0.076	0.107	12.019	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	75	TYR	0	0.158	-0.044	14.264	0.048	0.048	0.000	0.000	0.000	0.000
139	A	75	TYR	0	-0.121	0.074	14.377	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	76	PHE	0	-0.004	-0.140	9.951	-0.073	-0.073	0.000	0.000	0.000	0.000
141	A	76	PHE	0	-0.046	0.101	7.717	0.024	0.024	0.000	0.000	0.000	0.000
142	A	77	TYR	0	0.115	-0.076	7.962	0.246	0.246	0.000	0.000	0.000	0.000
143	A	77	TYR	0	-0.097	0.074	7.379	-0.078	-0.078	0.000	0.000	0.000	0.000
144	A	78	LEU	0	0.112	-0.095	4.868	-0.718	-0.718	0.000	0.000	0.000	0.000
145	A	78	LEU	0	-0.047	0.151	3.244	-0.394	-0.031	0.034	-0.143	-0.255	0.000
146	A	79	GLY	0	0.023	-0.081	4.347	-0.496	-0.310	-0.001	-0.047	-0.138	0.000
147	A	80	GLN	0	0.041	0.009	6.006	-0.791	-0.791	0.000	0.000	0.000	0.000
148	A	80	GLN	0	-0.084	0.081	9.508	0.117	0.117	0.000	0.000	0.000	0.000
149	A	81	VAL	0	0.053	-0.093	8.929	-0.251	-0.251	0.000	0.000	0.000	0.000
150	A	81	VAL	0	-0.047	0.114	9.480	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	82	ALA	0	0.150	-0.100	9.613	0.004	0.004	0.000	0.000	0.000	0.000
152	A	82	ALA	0	-0.103	0.101	12.492	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	83	ILE	0	0.044	-0.127	11.619	0.048	0.048	0.000	0.000	0.000	0.000
154	A	83	ILE	0	-0.072	0.116	9.751	0.016	0.016	0.000	0.000	0.000	0.000
155	A	84	LEU	0	0.173	-0.074	12.931	-0.073	-0.073	0.000	0.000	0.000	0.000
156	A	84	LEU	0	-0.148	0.093	16.938	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	85	LEU	0	0.085	-0.128	16.074	0.031	0.031	0.000	0.000	0.000	0.000
158	A	85	LEU	0	-0.096	0.116	15.183	0.005	0.005	0.000	0.000	0.000	0.000
159	A	86	PHE	0	0.047	-0.095	17.142	-0.025	-0.025	0.000	0.000	0.000	0.000
160	A	86	PHE	0	-0.052	0.083	20.288	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	87	LYS	0	0.134	-0.106	20.465	0.015	0.015	0.000	0.000	0.000	0.000
162	A	87	LYS	1	0.811	1.077	22.706	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	88	SER	0	0.017	-0.095	23.588	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	88	SER	0	-0.063	0.071	26.334	0.000	0.000	0.000	0.000	0.000	0.000
165	A	89	GLY	0	0.006	-0.079	27.111	0.006	0.006	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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