FMO DATABASE

FMODB ID: 74JYK

Calculation Name: 1EAI-C-Xray547

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: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	56
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-300054.947123
FMO2-HF: Nuclear repulsion	273416.163233
FMO2-HF: Total energy	-26638.78389
FMO2-MP2: Total energy	-26704.057392

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.
-122.63	-119.928	15.665	-10.249	-8.116	-0.101

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 : 1 / q_Mulliken : 0.815 / q_NPA : 0.889

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	3	GLU	-1	-0.913	-0.978	3.042	-47.646	-45.510	0.047	-1.203	-0.980	-0.009
5	C	5	CYS	0	-0.072	-0.015	1.916	-2.315	-2.164	4.013	-1.998	-2.165	-0.011
6	C	6	GLY	0	0.065	0.034	3.864	-2.177	-2.030	-0.001	-0.112	-0.034	-0.001
7	C	7	PRO	0	-0.007	-0.029	4.352	-9.841	-9.740	-0.001	-0.011	-0.088	0.000
9	C	9	GLU	-1	-0.804	-0.852	3.976	-41.088	-40.639	-0.001	-0.298	-0.151	-0.001
10	C	10	VAL	0	-0.044	-0.035	1.804	-45.883	-46.422	9.595	-5.517	-3.538	-0.069
11	C	11	TRP	0	-0.029	-0.032	2.514	1.122	1.368	2.000	-1.112	-1.135	-0.010
12	C	12	THR	0	-0.042	-0.021	3.664	3.046	3.057	0.013	0.002	-0.025	0.000
4	C	4	SER	0	-0.038	-0.023	5.475	5.100	5.100	0.000	0.000	0.000	0.000
8	C	8	ASN	0	-0.051	-0.049	5.987	1.436	1.436	0.000	0.000	0.000	0.000
13	C	13	GLU	-1	-0.802	-0.904	7.468	-26.515	-26.515	0.000	0.000	0.000	0.000
14	C	14	CYS	0	-0.099	-0.041	10.717	2.093	2.093	0.000	0.000	0.000	0.000
15	C	15	THR	0	0.000	0.009	10.706	-2.014	-2.014	0.000	0.000	0.000	0.000
16	C	16	GLY	0	0.050	0.025	11.997	2.181	2.181	0.000	0.000	0.000	0.000
17	C	17	CYS	0	-0.037	-0.033	14.232	-0.131	-0.131	0.000	0.000	0.000	0.000
18	C	18	GLU	-1	-0.742	-0.847	10.772	-27.499	-27.499	0.000	0.000	0.000	0.000
19	C	19	MET	0	-0.001	0.002	14.737	1.029	1.029	0.000	0.000	0.000	0.000
20	C	20	LYS	1	0.872	0.941	16.090	15.837	15.837	0.000	0.000	0.000	0.000
21	C	21	CYS	0	-0.056	-0.016	18.383	-0.576	-0.576	0.000	0.000	0.000	0.000
22	C	22	GLY	0	0.007	0.000	20.029	0.299	0.299	0.000	0.000	0.000	0.000
23	C	23	PRO	0	-0.085	-0.048	21.151	0.301	0.301	0.000	0.000	0.000	0.000
24	C	24	ASP	-1	-0.823	-0.899	22.884	-12.244	-12.244	0.000	0.000	0.000	0.000
25	C	25	GLU	-1	-0.952	-0.980	23.240	-13.331	-13.331	0.000	0.000	0.000	0.000
26	C	26	ASN	0	-0.036	-0.012	24.699	-0.205	-0.205	0.000	0.000	0.000	0.000
27	C	27	THR	0	-0.028	-0.013	23.226	0.102	0.102	0.000	0.000	0.000	0.000
28	C	28	PRO	0	-0.011	-0.013	23.785	-0.384	-0.384	0.000	0.000	0.000	0.000
29	C	30	PRO	0	-0.017	-0.011	21.464	0.087	0.087	0.000	0.000	0.000	0.000
30	C	31	LEU	0	0.033	0.028	20.583	-0.797	-0.797	0.000	0.000	0.000	0.000
31	C	32	MET	0	-0.005	-0.004	20.270	0.522	0.522	0.000	0.000	0.000	0.000
32	C	34	ARG	1	0.847	0.922	14.696	17.770	17.770	0.000	0.000	0.000	0.000
33	C	35	ARG	1	0.966	0.968	14.024	15.670	15.670	0.000	0.000	0.000	0.000
34	C	36	PRO	0	0.052	0.054	10.052	-0.546	-0.546	0.000	0.000	0.000	0.000
35	C	37	SER	0	-0.063	-0.029	8.249	0.715	0.715	0.000	0.000	0.000	0.000
36	C	39	GLU	-1	-0.766	-0.868	5.531	-25.210	-25.210	0.000	0.000	0.000	0.000
37	C	40	CYS	0	-0.019	0.003	6.684	-2.586	-2.586	0.000	0.000	0.000	0.000
38	C	41	SER	0	-0.028	-0.040	9.003	2.711	2.711	0.000	0.000	0.000	0.000
39	C	42	PRO	0	0.019	0.017	11.290	-0.474	-0.474	0.000	0.000	0.000	0.000
40	C	43	GLY	0	-0.013	-0.011	14.115	0.683	0.683	0.000	0.000	0.000	0.000
41	C	44	ARG	1	0.884	0.941	7.812	33.389	33.389	0.000	0.000	0.000	0.000
42	C	45	GLY	0	0.028	0.022	11.923	-0.532	-0.532	0.000	0.000	0.000	0.000
43	C	46	MET	0	-0.051	-0.005	8.960	1.006	1.006	0.000	0.000	0.000	0.000
44	C	47	ARG	1	0.943	0.958	12.729	18.814	18.814	0.000	0.000	0.000	0.000
45	C	48	ARG	1	0.753	0.834	8.899	28.144	28.144	0.000	0.000	0.000	0.000
46	C	49	THR	0	0.019	-0.014	14.587	1.260	1.260	0.000	0.000	0.000	0.000
47	C	50	ASN	0	0.027	-0.006	17.077	-0.436	-0.436	0.000	0.000	0.000	0.000
48	C	51	ASP	-1	-0.823	-0.882	17.716	-17.727	-17.727	0.000	0.000	0.000	0.000
49	C	52	GLY	0	0.014	0.020	15.186	-0.530	-0.530	0.000	0.000	0.000	0.000
50	C	53	LYS	1	0.866	0.926	12.030	17.129	17.129	0.000	0.000	0.000	0.000
51	C	55	ILE	0	0.024	0.018	10.577	-1.209	-1.209	0.000	0.000	0.000	0.000
52	C	56	PRO	0	0.064	0.014	12.734	-0.138	-0.138	0.000	0.000	0.000	0.000
53	C	57	ALA	0	0.028	0.004	14.340	0.973	0.973	0.000	0.000	0.000	0.000
54	C	58	SER	0	-0.050	-0.022	17.256	0.564	0.564	0.000	0.000	0.000	0.000
55	C	59	GLN	0	-0.032	-0.025	16.738	-0.165	-0.165	0.000	0.000	0.000	0.000
56	C	61	PRO	-1	-0.908	-0.937	20.673	-12.414	-12.414	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)