FMO DATABASE

FMODB ID: J4LL9

Calculation Name: 1EAI-C-Xray540

Preferred Name: Elastase 1

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1EAI

Chain ID: C

ChEMBL ID: CHEMBL3517

UniProt ID: P00772

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	102
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-297541.487539
FMO2-HF: Nuclear repulsion	270915.341025
FMO2-HF: Total energy	-26626.146514
FMO2-MP2: Total energy	-26691.360805

3D Structure Molmil

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(C:1:GLY)

Summations of interaction energy for fragment #1(C:1: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.
-8.27	-10.39	21.881	-13.311	-6.447	-0.058

Interaction energy analysis for fragmet #1(C:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.026

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	C	2	GLN	0	-0.127	0.083	4.200	0.351	0.528	0.000	-0.103	-0.073	0.000
4	C	3	GLU	0	-0.057	-0.214	3.799	0.418	1.916	-0.020	-0.842	-0.636	0.005
5	C	3	GLU	-1	-0.994	-0.854	7.374	-0.383	-0.383	0.000	0.000	0.000	0.000
6	C	4	SER	0	0.044	-0.118	6.307	-0.060	-0.060	0.000	0.000	0.000	0.000
7	C	4	SER	0	-0.042	0.074	7.172	0.020	0.020	0.000	0.000	0.000	0.000
8	C	5	CYS	0	0.027	-0.114	3.972	-1.392	-1.261	0.044	0.004	-0.179	0.001
9	C	5	CYS	0	-0.189	0.249	3.127	-1.858	-0.677	0.437	-0.703	-0.916	0.006
10	C	6	GLY	0	0.056	-0.069	5.272	-0.714	-0.704	-0.001	-0.001	-0.007	0.000
11	C	7	PRO	0	-0.033	-0.059	5.149	0.000	0.009	-0.001	0.001	-0.008	0.000
12	C	8	ASN	0	0.004	0.027	6.052	0.148	0.148	0.000	0.000	0.000	0.000
13	C	8	ASN	0	-0.129	0.039	7.857	-0.069	-0.069	0.000	0.000	0.000	0.000
14	C	9	GLU	0	0.180	-0.106	4.490	-0.381	-0.237	-0.001	-0.079	-0.064	0.000
15	C	9	GLU	-1	-0.879	-0.780	4.431	1.469	1.506	-0.001	-0.009	-0.027	0.000
16	C	10	VAL	0	-0.001	-0.117	2.021	-6.031	-6.510	6.349	-3.461	-2.409	-0.033
17	C	10	VAL	0	-0.125	0.083	3.205	-0.578	-0.168	0.066	-0.199	-0.277	0.000
18	C	11	TRP	0	0.189	-0.054	1.462	2.350	-3.036	14.526	-7.781	-1.359	-0.036
19	C	11	TRP	0	-0.104	0.044	2.877	-0.475	-0.301	0.447	-0.316	-0.304	0.000
20	C	12	THR	0	0.032	-0.070	3.384	-0.289	-0.315	0.036	0.178	-0.188	-0.001
21	C	12	THR	0	-0.041	0.046	7.206	-0.090	-0.090	0.000	0.000	0.000	0.000
22	C	13	GLU	0	0.068	-0.160	6.986	-0.021	-0.021	0.000	0.000	0.000	0.000
23	C	13	GLU	-1	-0.909	-0.798	9.336	0.432	0.432	0.000	0.000	0.000	0.000
24	C	14	CYS	0	0.041	-0.091	10.304	-0.082	-0.082	0.000	0.000	0.000	0.000
25	C	14	CYS	0	-0.208	0.242	12.736	-0.032	-0.032	0.000	0.000	0.000	0.000
26	C	15	THR	0	0.065	-0.057	11.048	0.036	0.036	0.000	0.000	0.000	0.000
27	C	15	THR	0	-0.098	0.058	10.649	0.047	0.047	0.000	0.000	0.000	0.000
28	C	16	GLY	0	0.054	-0.103	11.942	-0.095	-0.095	0.000	0.000	0.000	0.000
29	C	17	CYS	0	0.033	-0.014	14.575	0.016	0.016	0.000	0.000	0.000	0.000
30	C	17	CYS	0	-0.221	0.199	17.712	-0.002	-0.002	0.000	0.000	0.000	0.000
31	C	18	GLU	0	0.073	-0.098	14.455	0.002	0.002	0.000	0.000	0.000	0.000
32	C	18	GLU	-1	-0.842	-0.789	11.221	0.583	0.583	0.000	0.000	0.000	0.000
33	C	19	MET	0	0.092	-0.130	15.176	-0.020	-0.020	0.000	0.000	0.000	0.000
34	C	19	MET	0	-0.044	0.123	17.239	-0.001	-0.001	0.000	0.000	0.000	0.000
35	C	20	LYS	0	0.172	-0.160	16.584	0.013	0.013	0.000	0.000	0.000	0.000
36	C	20	LYS	1	0.938	1.094	18.429	-0.194	-0.194	0.000	0.000	0.000	0.000
37	C	21	CYS	0	-0.143	-0.107	18.816	-0.006	-0.006	0.000	0.000	0.000	0.000
38	C	21	CYS	0	-0.158	0.226	19.238	0.004	0.004	0.000	0.000	0.000	0.000
39	C	22	GLY	0	-0.021	-0.073	20.400	-0.001	-0.001	0.000	0.000	0.000	0.000
40	C	23	PRO	0	-0.143	-0.074	21.034	-0.003	-0.003	0.000	0.000	0.000	0.000
41	C	24	ASP	0	0.013	-0.101	23.206	-0.003	-0.003	0.000	0.000	0.000	0.000
42	C	24	ASP	-1	-0.792	-0.663	25.959	0.100	0.100	0.000	0.000	0.000	0.000
43	C	25	GLU	0	0.099	-0.176	23.783	0.014	0.014	0.000	0.000	0.000	0.000
44	C	25	GLU	-1	-1.010	-0.813	23.865	0.075	0.075	0.000	0.000	0.000	0.000
45	C	26	ASN	0	0.029	-0.065	24.854	0.003	0.003	0.000	0.000	0.000	0.000
46	C	26	ASN	0	-0.120	0.067	28.664	0.001	0.001	0.000	0.000	0.000	0.000
47	C	27	THR	0	0.029	-0.136	24.615	-0.007	-0.007	0.000	0.000	0.000	0.000
48	C	27	THR	0	-0.057	0.112	23.401	0.008	0.008	0.000	0.000	0.000	0.000
49	C	28	PRO	0	0.018	-0.102	23.940	0.006	0.006	0.000	0.000	0.000	0.000
50	C	29	CYS	0	0.156	-0.003	20.281	0.006	0.006	0.000	0.000	0.000	0.000
51	C	30	PRO	0	-0.046	-0.141	21.580	-0.003	-0.003	0.000	0.000	0.000	0.000
52	C	31	LEU	0	0.033	0.033	20.723	0.026	0.026	0.000	0.000	0.000	0.000
53	C	31	LEU	0	-0.030	0.103	20.849	-0.003	-0.003	0.000	0.000	0.000	0.000
54	C	32	MET	0	0.148	-0.097	20.452	-0.007	-0.007	0.000	0.000	0.000	0.000
55	C	32	MET	0	-0.109	0.083	20.239	-0.008	-0.008	0.000	0.000	0.000	0.000
56	C	33	CYS	0	0.124	-0.204	16.218	0.011	0.011	0.000	0.000	0.000	0.000
57	C	34	ARG	0	-0.017	-0.050	15.321	-0.041	-0.041	0.000	0.000	0.000	0.000
58	C	34	ARG	1	0.812	1.069	14.866	-0.281	-0.281	0.000	0.000	0.000	0.000
59	C	35	ARG	0	0.079	-0.195	14.156	0.017	0.017	0.000	0.000	0.000	0.000
60	C	35	ARG	1	0.914	1.099	14.373	-0.275	-0.275	0.000	0.000	0.000	0.000
61	C	36	PRO	0	-0.003	-0.038	9.860	0.018	0.018	0.000	0.000	0.000	0.000
62	C	37	SER	0	0.012	0.040	8.376	-0.124	-0.124	0.000	0.000	0.000	0.000
63	C	37	SER	0	-0.082	0.063	9.614	-0.028	-0.028	0.000	0.000	0.000	0.000
64	C	38	CYS	0	0.093	-0.116	5.017	0.297	0.297	0.000	0.000	0.000	0.000
65	C	39	GLU	0	0.134	-0.071	5.772	-0.376	-0.376	0.000	0.000	0.000	0.000
66	C	39	GLU	-1	-0.971	-0.857	7.195	0.773	0.773	0.000	0.000	0.000	0.000
67	C	40	CYS	0	0.139	-0.128	6.537	0.045	0.045	0.000	0.000	0.000	0.000
68	C	40	CYS	0	-0.207	0.192	9.025	-0.048	-0.048	0.000	0.000	0.000	0.000
69	C	41	SER	0	0.003	-0.098	9.023	-0.049	-0.049	0.000	0.000	0.000	0.000
70	C	41	SER	0	-0.030	0.093	9.375	-0.024	-0.024	0.000	0.000	0.000	0.000
71	C	42	PRO	0	-0.042	-0.075	11.126	-0.058	-0.058	0.000	0.000	0.000	0.000
72	C	43	GLY	0	0.032	0.018	14.000	-0.038	-0.038	0.000	0.000	0.000	0.000
73	C	44	ARG	0	-0.004	-0.042	10.562	-0.019	-0.019	0.000	0.000	0.000	0.000
74	C	44	ARG	1	0.923	1.079	7.733	-0.627	-0.627	0.000	0.000	0.000	0.000
75	C	45	GLY	0	0.001	-0.065	12.084	-0.052	-0.052	0.000	0.000	0.000	0.000
76	C	46	MET	0	0.004	-0.016	11.146	-0.046	-0.046	0.000	0.000	0.000	0.000
77	C	46	MET	0	-0.034	0.111	9.058	0.004	0.004	0.000	0.000	0.000	0.000
78	C	47	ARG	0	0.024	-0.163	12.684	0.034	0.034	0.000	0.000	0.000	0.000
79	C	47	ARG	1	0.936	1.076	16.161	-0.133	-0.133	0.000	0.000	0.000	0.000
80	C	48	ARG	0	0.099	-0.067	13.771	-0.010	-0.010	0.000	0.000	0.000	0.000
81	C	48	ARG	1	0.723	0.999	9.363	-0.619	-0.619	0.000	0.000	0.000	0.000
82	C	49	THR	0	0.056	-0.071	15.062	-0.023	-0.023	0.000	0.000	0.000	0.000
83	C	49	THR	0	-0.074	0.084	15.740	0.008	0.008	0.000	0.000	0.000	0.000
84	C	50	ASN	0	-0.020	-0.138	17.631	0.026	0.026	0.000	0.000	0.000	0.000
85	C	50	ASN	0	-0.077	0.076	21.929	0.005	0.005	0.000	0.000	0.000	0.000
86	C	51	ASP	0	0.267	-0.152	18.769	0.002	0.002	0.000	0.000	0.000	0.000
87	C	51	ASP	-1	-1.046	-0.796	17.712	0.123	0.123	0.000	0.000	0.000	0.000
88	C	52	GLY	0	-0.050	-0.075	15.678	0.008	0.008	0.000	0.000	0.000	0.000
89	C	53	LYS	0	0.204	-0.064	12.365	0.072	0.072	0.000	0.000	0.000	0.000
90	C	53	LYS	1	0.772	1.170	13.015	-0.116	-0.116	0.000	0.000	0.000	0.000
91	C	54	CYS	0	0.119	-0.101	9.686	-0.016	-0.016	0.000	0.000	0.000	0.000
92	C	55	ILE	0	-0.012	-0.153	11.075	-0.060	-0.060	0.000	0.000	0.000	0.000
93	C	55	ILE	0	-0.013	0.126	13.977	-0.002	-0.002	0.000	0.000	0.000	0.000
94	C	56	PRO	0	0.083	-0.035	12.810	0.030	0.030	0.000	0.000	0.000	0.000
95	C	57	ALA	0	0.161	0.020	14.463	0.003	0.003	0.000	0.000	0.000	0.000
96	C	57	ALA	0	-0.077	0.110	17.081	0.002	0.002	0.000	0.000	0.000	0.000
97	C	58	SER	0	0.023	-0.084	17.467	0.008	0.008	0.000	0.000	0.000	0.000
98	C	58	SER	0	-0.051	0.089	18.817	-0.002	-0.002	0.000	0.000	0.000	0.000
99	C	59	GLN	0	0.216	-0.152	18.380	-0.005	-0.005	0.000	0.000	0.000	0.000
100	C	59	GLN	0	-0.181	0.164	17.362	-0.003	-0.003	0.000	0.000	0.000	0.000
101	C	60	CYS	0	-0.043	-0.194	19.737	0.003	0.003	0.000	0.000	0.000	0.000
102	C	61	PRO	0	-0.025	-0.078	20.978	-0.004	-0.004	0.000	0.000	0.000	0.000

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