FMO DATABASE

FMODB ID: LZQ39

Calculation Name: 1EAI-C-Xray372

Preferred Name: Elastase 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1EAI

Chain ID: C

ChEMBL ID: CHEMBL3517

UniProt ID: P00772

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	56
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-301518.428391
FMO2-HF: Nuclear repulsion	274879.454491
FMO2-HF: Total energy	-26638.973899
FMO2-MP2: Total energy	-26704.278902

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(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.
-16.592	-16.939	16.168	-7.21	-8.611	-0.006

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 : 0.013 / q_NPA : -0.002

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	-0.928	-0.981	3.341	-3.540	-1.986	0.014	-0.882	-0.686	-0.002
4	C	4	SER	0	-0.060	-0.040	5.601	0.459	0.459	0.000	0.000	0.000	0.000
5	C	5	CYS	0	-0.023	0.010	2.050	4.196	4.335	3.233	-1.382	-1.990	0.000
6	C	6	GLY	0	0.045	0.022	4.125	-0.519	-0.491	-0.001	-0.015	-0.012	0.000
7	C	7	PRO	0	-0.026	-0.041	5.348	-0.469	-0.469	0.000	0.000	0.000	0.000
8	C	8	ASN	0	-0.052	-0.052	6.746	0.217	0.217	0.000	0.000	0.000	0.000
9	C	9	GLU	-1	-0.805	-0.859	4.163	0.325	0.511	-0.001	-0.104	-0.081	0.000
10	C	10	VAL	0	-0.057	-0.045	1.939	-7.146	-6.480	6.028	-3.772	-2.922	-0.025
11	C	11	TRP	0	-0.023	-0.045	2.128	-5.607	-9.008	6.871	-0.784	-2.686	0.018
12	C	12	THR	0	-0.043	-0.018	4.083	-2.643	-2.162	0.024	-0.271	-0.234	0.003
13	C	13	GLU	-1	-0.813	-0.903	7.799	1.035	1.035	0.000	0.000	0.000	0.000
14	C	14	CYS	0	-0.093	-0.044	11.080	-0.289	-0.289	0.000	0.000	0.000	0.000
15	C	15	THR	0	0.006	0.016	10.899	0.228	0.228	0.000	0.000	0.000	0.000
16	C	16	GLY	0	0.033	0.020	12.162	-0.208	-0.208	0.000	0.000	0.000	0.000
17	C	17	CYS	0	-0.036	-0.052	14.216	-0.026	-0.026	0.000	0.000	0.000	0.000
18	C	18	GLU	-1	-0.749	-0.836	10.238	0.656	0.656	0.000	0.000	0.000	0.000
19	C	19	MET	0	-0.001	0.000	14.108	-0.040	-0.040	0.000	0.000	0.000	0.000
20	C	20	LYS	1	0.882	0.949	15.813	-0.121	-0.121	0.000	0.000	0.000	0.000
21	C	21	CYS	0	-0.035	-0.002	18.045	-0.001	-0.001	0.000	0.000	0.000	0.000
22	C	22	GLY	0	-0.008	-0.003	19.884	-0.008	-0.008	0.000	0.000	0.000	0.000
23	C	23	PRO	0	-0.072	-0.041	20.733	-0.002	-0.002	0.000	0.000	0.000	0.000
24	C	24	ASP	-1	-0.791	-0.875	22.696	0.145	0.145	0.000	0.000	0.000	0.000
25	C	25	GLU	-1	-0.840	-0.918	21.253	0.188	0.188	0.000	0.000	0.000	0.000
26	C	26	ASN	0	-0.066	-0.028	23.892	0.001	0.001	0.000	0.000	0.000	0.000
27	C	27	THR	0	-0.033	-0.019	22.499	0.006	0.006	0.000	0.000	0.000	0.000
28	C	28	PRO	0	-0.015	-0.001	23.102	0.016	0.016	0.000	0.000	0.000	0.000
29	C	30	PRO	0	-0.017	-0.010	21.070	0.001	0.001	0.000	0.000	0.000	0.000
30	C	31	LEU	0	0.031	0.029	20.459	0.046	0.046	0.000	0.000	0.000	0.000
31	C	32	MET	0	-0.009	-0.007	20.476	-0.028	-0.028	0.000	0.000	0.000	0.000
32	C	34	ARG	1	0.834	0.910	15.042	-0.620	-0.620	0.000	0.000	0.000	0.000
33	C	35	ARG	1	0.958	0.964	14.457	-0.342	-0.342	0.000	0.000	0.000	0.000
34	C	36	PRO	0	0.048	0.049	10.469	0.033	0.033	0.000	0.000	0.000	0.000
35	C	37	SER	0	-0.064	-0.032	8.668	-0.292	-0.292	0.000	0.000	0.000	0.000
36	C	39	GLU	-1	-0.778	-0.842	5.653	0.260	0.260	0.000	0.000	0.000	0.000
37	C	40	CYS	0	-0.021	0.012	6.176	0.049	0.049	0.000	0.000	0.000	0.000
38	C	41	SER	0	-0.031	-0.061	8.309	-0.061	-0.061	0.000	0.000	0.000	0.000
39	C	42	PRO	0	0.035	0.031	10.344	-0.098	-0.098	0.000	0.000	0.000	0.000
40	C	43	GLY	0	-0.014	-0.014	13.580	-0.057	-0.057	0.000	0.000	0.000	0.000
41	C	44	ARG	1	0.888	0.932	7.621	-1.612	-1.612	0.000	0.000	0.000	0.000
42	C	45	GLY	0	0.015	0.018	11.584	-0.079	-0.079	0.000	0.000	0.000	0.000
43	C	46	MET	0	-0.054	-0.004	9.029	-0.100	-0.100	0.000	0.000	0.000	0.000
44	C	47	ARG	1	0.846	0.894	12.661	-0.149	-0.149	0.000	0.000	0.000	0.000
45	C	48	ARG	1	0.745	0.827	8.683	-0.420	-0.420	0.000	0.000	0.000	0.000
46	C	49	THR	0	0.011	-0.029	14.526	0.000	0.000	0.000	0.000	0.000	0.000
47	C	50	ASN	0	0.010	-0.016	17.105	0.038	0.038	0.000	0.000	0.000	0.000
48	C	51	ASP	-1	-0.804	-0.875	17.946	-0.077	-0.077	0.000	0.000	0.000	0.000
49	C	52	GLY	0	0.011	0.019	15.193	-0.012	-0.012	0.000	0.000	0.000	0.000
50	C	53	LYS	1	0.891	0.945	12.207	0.172	0.172	0.000	0.000	0.000	0.000
51	C	55	ILE	0	0.006	0.007	10.996	-0.127	-0.127	0.000	0.000	0.000	0.000
52	C	56	PRO	0	0.083	0.026	12.860	0.071	0.071	0.000	0.000	0.000	0.000
53	C	57	ALA	0	0.040	0.011	14.518	-0.010	-0.010	0.000	0.000	0.000	0.000
54	C	58	SER	0	-0.044	-0.022	17.355	-0.006	-0.006	0.000	0.000	0.000	0.000
55	C	59	GLN	0	-0.023	-0.017	16.853	-0.030	-0.030	0.000	0.000	0.000	0.000
56	C	61	PRO	0	-0.010	0.005	20.630	0.005	0.005	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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