FMO DATABASE

FMODB ID: 8G55Y

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	OptHSide
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	-298182.430568
FMO2-HF: Nuclear repulsion	271554.062066
FMO2-HF: Total energy	-26628.368502
FMO2-MP2: Total energy	-26693.4229

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.
-8.008	-10.347	21.933	-13.232	-6.361	-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 : -0.047 / q_NPA : -0.032

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	-0.054	0.124	4.276	-0.121	0.114	0.000	-0.114	-0.120	0.000
4	C	3	GLU	0	0.000	-0.162	3.799	0.676	2.031	-0.013	-0.796	-0.547	0.004
5	C	3	GLU	-1	-1.011	-0.844	7.637	-0.353	-0.353	0.000	0.000	0.000	0.000
6	C	4	SER	0	0.074	-0.089	6.471	-0.006	-0.006	0.000	0.000	0.000	0.000
7	C	4	SER	0	-0.090	0.034	7.477	0.032	0.032	0.000	0.000	0.000	0.000
8	C	5	CYS	0	0.038	-0.118	3.992	-1.387	-1.260	0.037	0.007	-0.171	0.001
9	C	5	CYS	0	-0.189	0.234	3.117	-1.851	-0.702	0.377	-0.658	-0.867	0.006
10	C	6	GLY	0	0.066	-0.069	5.272	-0.719	-0.710	-0.001	-0.001	-0.007	0.000
11	C	7	PRO	0	-0.043	-0.063	5.156	0.005	0.015	-0.001	0.001	-0.010	0.000
12	C	8	ASN	0	0.037	0.043	6.056	0.152	0.152	0.000	0.000	0.000	0.000
13	C	8	ASN	0	-0.125	0.020	7.879	-0.083	-0.083	0.000	0.000	0.000	0.000
14	C	9	GLU	0	0.163	-0.092	4.497	-0.392	-0.247	-0.001	-0.079	-0.065	0.000
15	C	9	GLU	-1	-0.880	-0.772	4.511	1.460	1.485	-0.001	-0.006	-0.017	0.000
16	C	10	VAL	0	0.044	-0.123	2.027	-5.859	-6.322	6.253	-3.402	-2.388	-0.033
17	C	10	VAL	0	-0.122	0.085	2.900	-0.465	-0.047	0.165	-0.251	-0.332	0.000
18	C	11	TRP	0	0.153	-0.099	1.460	2.402	-3.130	14.647	-7.770	-1.345	-0.036
19	C	11	TRP	0	-0.106	0.059	2.926	-0.360	-0.156	0.438	-0.333	-0.309	0.001
20	C	12	THR	0	0.005	-0.069	3.384	-0.294	-0.315	0.033	0.170	-0.183	-0.001
21	C	12	THR	0	-0.066	0.046	7.153	-0.083	-0.083	0.000	0.000	0.000	0.000
22	C	13	GLU	0	0.035	-0.127	6.985	-0.020	-0.020	0.000	0.000	0.000	0.000
23	C	13	GLU	-1	-0.891	-0.793	9.345	0.518	0.518	0.000	0.000	0.000	0.000
24	C	14	CYS	0	0.092	-0.102	10.304	-0.084	-0.084	0.000	0.000	0.000	0.000
25	C	14	CYS	0	-0.196	0.206	12.701	-0.032	-0.032	0.000	0.000	0.000	0.000
26	C	15	THR	0	0.052	-0.081	11.067	0.038	0.038	0.000	0.000	0.000	0.000
27	C	15	THR	0	-0.067	0.059	10.819	0.048	0.048	0.000	0.000	0.000	0.000
28	C	16	GLY	0	0.036	-0.101	11.941	-0.101	-0.101	0.000	0.000	0.000	0.000
29	C	17	CYS	0	0.041	-0.020	14.574	0.018	0.018	0.000	0.000	0.000	0.000
30	C	17	CYS	0	-0.233	0.212	17.688	-0.001	-0.001	0.000	0.000	0.000	0.000
31	C	18	GLU	0	0.091	-0.104	14.452	0.002	0.002	0.000	0.000	0.000	0.000
32	C	18	GLU	-1	-0.782	-0.722	11.089	0.584	0.584	0.000	0.000	0.000	0.000
33	C	19	MET	0	0.040	-0.130	15.182	-0.020	-0.020	0.000	0.000	0.000	0.000
34	C	19	MET	0	-0.049	0.118	17.338	-0.002	-0.002	0.000	0.000	0.000	0.000
35	C	20	LYS	0	0.095	-0.087	16.590	0.013	0.013	0.000	0.000	0.000	0.000
36	C	20	LYS	1	0.830	1.029	18.386	-0.200	-0.200	0.000	0.000	0.000	0.000
37	C	21	CYS	0	0.016	-0.121	18.822	-0.007	-0.007	0.000	0.000	0.000	0.000
38	C	21	CYS	0	-0.194	0.220	19.193	0.005	0.005	0.000	0.000	0.000	0.000
39	C	22	GLY	0	0.019	-0.088	20.404	-0.001	-0.001	0.000	0.000	0.000	0.000
40	C	23	PRO	0	-0.119	-0.060	21.138	-0.004	-0.004	0.000	0.000	0.000	0.000
41	C	24	ASP	0	0.075	0.002	23.210	0.000	0.000	0.000	0.000	0.000	0.000
42	C	24	ASP	-1	-0.866	-0.783	26.631	0.102	0.102	0.000	0.000	0.000	0.000
43	C	25	GLU	0	0.074	-0.134	23.807	0.014	0.014	0.000	0.000	0.000	0.000
44	C	25	GLU	-1	-1.005	-0.823	22.921	0.081	0.081	0.000	0.000	0.000	0.000
45	C	26	ASN	0	0.065	-0.080	24.856	0.004	0.004	0.000	0.000	0.000	0.000
46	C	26	ASN	0	-0.157	0.033	28.684	-0.007	-0.007	0.000	0.000	0.000	0.000
47	C	27	THR	0	0.028	-0.123	24.493	-0.008	-0.008	0.000	0.000	0.000	0.000
48	C	27	THR	0	-0.060	0.098	23.468	0.008	0.008	0.000	0.000	0.000	0.000
49	C	28	PRO	0	0.003	-0.095	23.941	0.006	0.006	0.000	0.000	0.000	0.000
50	C	29	CYS	0	0.170	-0.012	20.334	0.007	0.007	0.000	0.000	0.000	0.000
51	C	30	PRO	0	-0.044	-0.132	21.482	-0.004	-0.004	0.000	0.000	0.000	0.000
52	C	31	LEU	0	0.050	0.029	20.721	0.027	0.027	0.000	0.000	0.000	0.000
53	C	31	LEU	0	-0.047	0.116	21.489	-0.003	-0.003	0.000	0.000	0.000	0.000
54	C	32	MET	0	0.164	-0.103	20.451	-0.006	-0.006	0.000	0.000	0.000	0.000
55	C	32	MET	0	-0.109	0.098	20.347	-0.009	-0.009	0.000	0.000	0.000	0.000
56	C	33	CYS	0	-0.011	-0.156	16.235	0.011	0.011	0.000	0.000	0.000	0.000
57	C	34	ARG	0	0.072	-0.057	15.312	-0.043	-0.043	0.000	0.000	0.000	0.000
58	C	34	ARG	1	0.789	1.030	14.791	-0.299	-0.299	0.000	0.000	0.000	0.000
59	C	35	ARG	0	0.031	-0.134	14.156	0.020	0.020	0.000	0.000	0.000	0.000
60	C	35	ARG	1	0.919	1.072	14.522	-0.285	-0.285	0.000	0.000	0.000	0.000
61	C	36	PRO	0	0.043	-0.044	9.860	0.019	0.019	0.000	0.000	0.000	0.000
62	C	37	SER	0	0.009	0.016	8.379	-0.129	-0.129	0.000	0.000	0.000	0.000
63	C	37	SER	0	-0.033	0.051	9.459	-0.012	-0.012	0.000	0.000	0.000	0.000
64	C	38	CYS	0	0.042	-0.090	5.030	0.302	0.302	0.000	0.000	0.000	0.000
65	C	39	GLU	0	0.149	-0.083	5.779	-0.386	-0.386	0.000	0.000	0.000	0.000
66	C	39	GLU	-1	-0.888	-0.790	7.280	0.742	0.742	0.000	0.000	0.000	0.000
67	C	40	CYS	0	0.149	-0.101	6.543	0.058	0.058	0.000	0.000	0.000	0.000
68	C	40	CYS	0	-0.299	0.258	9.081	-0.049	-0.049	0.000	0.000	0.000	0.000
69	C	41	SER	0	-0.041	-0.112	9.012	-0.058	-0.058	0.000	0.000	0.000	0.000
70	C	41	SER	0	-0.062	0.023	9.563	-0.001	-0.001	0.000	0.000	0.000	0.000
71	C	42	PRO	0	0.046	-0.075	11.129	-0.062	-0.062	0.000	0.000	0.000	0.000
72	C	43	GLY	0	0.029	0.006	13.987	-0.040	-0.040	0.000	0.000	0.000	0.000
73	C	44	ARG	0	-0.012	-0.009	10.536	-0.024	-0.024	0.000	0.000	0.000	0.000
74	C	44	ARG	1	0.883	1.047	7.621	-0.699	-0.699	0.000	0.000	0.000	0.000
75	C	45	GLY	0	0.033	-0.085	12.080	-0.054	-0.054	0.000	0.000	0.000	0.000
76	C	46	MET	0	0.018	-0.027	11.177	-0.048	-0.048	0.000	0.000	0.000	0.000
77	C	46	MET	0	-0.042	0.120	9.112	0.008	0.008	0.000	0.000	0.000	0.000
78	C	47	ARG	0	0.019	-0.124	12.685	0.036	0.036	0.000	0.000	0.000	0.000
79	C	47	ARG	1	0.918	1.075	16.163	-0.133	-0.133	0.000	0.000	0.000	0.000
80	C	48	ARG	0	0.130	-0.080	13.776	-0.012	-0.012	0.000	0.000	0.000	0.000
81	C	48	ARG	1	0.653	0.947	9.332	-0.653	-0.653	0.000	0.000	0.000	0.000
82	C	49	THR	0	0.055	-0.083	15.069	-0.026	-0.026	0.000	0.000	0.000	0.000
83	C	49	THR	0	-0.080	0.033	15.894	0.008	0.008	0.000	0.000	0.000	0.000
84	C	50	ASN	0	0.040	-0.093	17.638	0.028	0.028	0.000	0.000	0.000	0.000
85	C	50	ASN	0	-0.071	0.084	21.907	0.006	0.006	0.000	0.000	0.000	0.000
86	C	51	ASP	0	0.081	-0.079	19.026	0.007	0.007	0.000	0.000	0.000	0.000
87	C	51	ASP	-1	-0.856	-0.758	18.005	0.132	0.132	0.000	0.000	0.000	0.000
88	C	52	GLY	0	0.016	-0.113	15.688	0.007	0.007	0.000	0.000	0.000	0.000
89	C	53	LYS	0	0.107	0.040	12.362	0.077	0.077	0.000	0.000	0.000	0.000
90	C	53	LYS	1	0.779	1.000	12.740	-0.134	-0.134	0.000	0.000	0.000	0.000
91	C	54	CYS	0	0.190	-0.104	9.727	-0.016	-0.016	0.000	0.000	0.000	0.000
92	C	55	ILE	0	-0.022	-0.118	11.079	-0.061	-0.061	0.000	0.000	0.000	0.000
93	C	55	ILE	0	-0.046	0.099	13.665	-0.002	-0.002	0.000	0.000	0.000	0.000
94	C	56	PRO	0	0.114	-0.058	12.826	0.029	0.029	0.000	0.000	0.000	0.000
95	C	57	ALA	0	0.172	0.024	14.462	0.004	0.004	0.000	0.000	0.000	0.000
96	C	57	ALA	0	-0.077	0.108	17.040	0.002	0.002	0.000	0.000	0.000	0.000
97	C	58	SER	0	-0.005	-0.075	17.467	0.008	0.008	0.000	0.000	0.000	0.000
98	C	58	SER	0	-0.027	0.065	18.472	-0.002	-0.002	0.000	0.000	0.000	0.000
99	C	59	GLN	0	0.031	-0.087	18.379	-0.005	-0.005	0.000	0.000	0.000	0.000
100	C	59	GLN	0	-0.110	0.086	16.965	0.000	0.000	0.000	0.000	0.000	0.000
101	C	60	CYS	0	0.023	-0.178	19.738	0.005	0.005	0.000	0.000	0.000	0.000
102	C	61	PRO	0	0.018	-0.066	20.980	-0.004	-0.004	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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