FMO DATABASE

FMODB ID: JL499

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	OptH
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	-297552.750542
FMO2-HF: Nuclear repulsion	270915.341025
FMO2-HF: Total energy	-26637.409517
FMO2-MP2: Total energy	-26702.848095

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.
-8.068	-10.14	20.861	-12.501	-6.285	-0.053

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 : -0.030 / q_NPA : -0.017

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

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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	-0.962	-0.994	3.799	0.060	1.540	-0.017	-0.836	-0.627	0.005
4	C	4	SER	0	-0.021	-0.003	6.307	0.048	0.048	0.000	0.000	0.000	0.000
5	C	5	CYS	0	-0.006	0.049	3.127	-2.118	-0.711	0.447	-0.731	-1.123	0.004
6	C	6	GLY	0	0.055	0.027	5.272	-0.798	-0.789	-0.001	-0.001	-0.006	0.000
7	C	7	PRO	0	-0.032	-0.055	5.149	-0.055	-0.056	-0.001	0.001	0.002	0.000
8	C	8	ASN	0	-0.048	-0.040	6.052	0.102	0.102	0.000	0.000	0.000	0.000
9	C	9	GLU	-1	-0.807	-0.877	4.431	1.260	1.439	-0.001	-0.086	-0.092	0.000
10	C	10	VAL	0	-0.036	-0.036	2.021	-6.095	-6.594	6.257	-3.214	-2.545	-0.028
11	C	11	TRP	0	-0.019	-0.028	1.462	1.260	-3.347	14.148	-7.848	-1.692	-0.033
12	C	12	THR	0	-0.005	0.013	3.384	-0.616	-0.656	0.029	0.214	-0.202	-0.001
13	C	13	GLU	-1	-0.861	-0.949	6.986	0.417	0.417	0.000	0.000	0.000	0.000
14	C	14	CYS	0	-0.109	-0.049	10.304	-0.118	-0.118	0.000	0.000	0.000	0.000
15	C	15	THR	0	0.018	0.010	10.649	0.088	0.088	0.000	0.000	0.000	0.000
16	C	16	GLY	0	0.015	0.003	11.942	-0.104	-0.104	0.000	0.000	0.000	0.000
17	C	17	CYS	0	-0.051	-0.026	14.575	0.015	0.015	0.000	0.000	0.000	0.000
18	C	18	GLU	-1	-0.762	-0.891	11.221	0.599	0.599	0.000	0.000	0.000	0.000
19	C	19	MET	0	0.002	0.001	15.176	-0.032	-0.032	0.000	0.000	0.000	0.000
20	C	20	LYS	1	0.977	0.987	16.584	-0.185	-0.185	0.000	0.000	0.000	0.000
21	C	21	CYS	0	-0.089	-0.030	18.816	0.002	0.002	0.000	0.000	0.000	0.000
22	C	22	GLY	0	0.011	-0.002	20.400	-0.001	-0.001	0.000	0.000	0.000	0.000
23	C	23	PRO	0	-0.062	-0.046	21.034	-0.003	-0.003	0.000	0.000	0.000	0.000
24	C	24	ASP	-1	-0.845	-0.886	23.206	0.097	0.097	0.000	0.000	0.000	0.000
25	C	25	GLU	-1	-0.968	-0.997	23.783	0.087	0.087	0.000	0.000	0.000	0.000
26	C	26	ASN	0	-0.049	-0.024	24.854	0.005	0.005	0.000	0.000	0.000	0.000
27	C	27	THR	0	-0.027	-0.003	23.401	0.004	0.004	0.000	0.000	0.000	0.000
28	C	28	PRO	0	0.024	0.004	23.940	0.006	0.006	0.000	0.000	0.000	0.000
29	C	30	PRO	0	-0.030	-0.023	21.580	-0.004	-0.004	0.000	0.000	0.000	0.000
30	C	31	LEU	0	0.045	0.019	20.723	0.022	0.022	0.000	0.000	0.000	0.000
31	C	32	MET	0	-0.030	-0.005	20.239	-0.010	-0.010	0.000	0.000	0.000	0.000
32	C	34	ARG	1	0.903	0.964	14.866	-0.330	-0.330	0.000	0.000	0.000	0.000
33	C	35	ARG	1	0.949	0.956	14.156	-0.269	-0.269	0.000	0.000	0.000	0.000
34	C	36	PRO	0	0.054	0.031	9.860	0.025	0.025	0.000	0.000	0.000	0.000
35	C	37	SER	0	-0.070	-0.018	8.376	-0.113	-0.113	0.000	0.000	0.000	0.000
36	C	39	GLU	-1	-0.849	-0.933	5.772	0.346	0.346	0.000	0.000	0.000	0.000
37	C	40	CYS	0	-0.047	0.013	6.537	-0.052	-0.052	0.000	0.000	0.000	0.000
38	C	41	SER	0	0.022	-0.015	9.023	-0.084	-0.084	0.000	0.000	0.000	0.000
39	C	42	PRO	0	-0.007	-0.012	11.126	-0.064	-0.064	0.000	0.000	0.000	0.000
40	C	43	GLY	0	0.022	0.021	14.000	-0.042	-0.042	0.000	0.000	0.000	0.000
41	C	44	ARG	1	0.906	0.959	7.733	-0.665	-0.665	0.000	0.000	0.000	0.000
42	C	45	GLY	0	0.015	0.015	12.084	-0.057	-0.057	0.000	0.000	0.000	0.000
43	C	46	MET	0	-0.041	-0.007	9.058	-0.036	-0.036	0.000	0.000	0.000	0.000
44	C	47	ARG	1	0.912	0.945	12.684	-0.092	-0.092	0.000	0.000	0.000	0.000
45	C	48	ARG	1	0.829	0.910	9.363	-0.625	-0.625	0.000	0.000	0.000	0.000
46	C	49	THR	0	-0.007	-0.011	15.062	-0.015	-0.015	0.000	0.000	0.000	0.000
47	C	50	ASN	0	-0.083	-0.070	17.631	0.031	0.031	0.000	0.000	0.000	0.000
48	C	51	ASP	-1	-0.839	-0.917	17.712	0.115	0.115	0.000	0.000	0.000	0.000
49	C	52	GLY	0	-0.005	-0.001	15.678	0.009	0.009	0.000	0.000	0.000	0.000
50	C	53	LYS	1	0.955	0.998	12.365	-0.041	-0.041	0.000	0.000	0.000	0.000
51	C	55	ILE	0	0.009	0.011	11.075	-0.073	-0.073	0.000	0.000	0.000	0.000
52	C	56	PRO	0	0.105	0.038	12.810	0.034	0.034	0.000	0.000	0.000	0.000
53	C	57	ALA	0	0.038	0.012	14.463	0.008	0.008	0.000	0.000	0.000	0.000
54	C	58	SER	0	-0.049	-0.017	17.467	0.003	0.003	0.000	0.000	0.000	0.000
55	C	59	GLN	0	-0.024	-0.015	17.362	-0.010	-0.010	0.000	0.000	0.000	0.000
56	C	61	PRO	0	0.002	0.005	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)