FMO DATABASE

FMODB ID: 39KVL

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	OptHSide
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	-298192.550463
FMO2-HF: Nuclear repulsion	271554.062066
FMO2-HF: Total energy	-26638.488397
FMO2-MP2: Total energy	-26703.782118

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.
-7.435	-9.756	20.823	-12.304	-6.194	-0.054

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 : -0.039 / q_NPA : -0.022

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	-0.937	-0.982	3.799	0.321	1.680	-0.011	-0.779	-0.568	0.004
4	C	4	SER	0	-0.034	-0.023	6.471	0.120	0.120	0.000	0.000	0.000	0.000
5	C	5	CYS	0	-0.032	0.024	3.117	-2.080	-0.740	0.389	-0.669	-1.059	0.005
6	C	6	GLY	0	0.066	0.034	5.272	-0.805	-0.796	-0.001	-0.001	-0.006	0.000
7	C	7	PRO	0	-0.045	-0.058	5.156	-0.042	-0.040	-0.001	0.001	-0.001	0.000
8	C	8	ASN	0	-0.031	-0.031	6.056	0.086	0.086	0.000	0.000	0.000	0.000
9	C	9	GLU	-1	-0.806	-0.870	4.497	1.250	1.424	-0.001	-0.085	-0.088	0.000
10	C	10	VAL	0	-0.046	-0.034	2.027	-5.822	-6.296	6.256	-3.182	-2.601	-0.028
11	C	11	TRP	0	-0.010	-0.050	1.460	1.377	-3.319	14.166	-7.797	-1.673	-0.034
12	C	12	THR	0	-0.035	-0.003	3.384	-0.637	-0.672	0.026	0.208	-0.198	-0.001
13	C	13	GLU	-1	-0.830	-0.919	6.985	0.500	0.500	0.000	0.000	0.000	0.000
14	C	14	CYS	0	-0.111	-0.049	10.304	-0.120	-0.120	0.000	0.000	0.000	0.000
15	C	15	THR	0	0.019	0.005	10.819	0.089	0.089	0.000	0.000	0.000	0.000
16	C	16	GLY	0	0.003	-0.007	11.941	-0.109	-0.109	0.000	0.000	0.000	0.000
17	C	17	CYS	0	-0.038	-0.029	14.574	0.019	0.019	0.000	0.000	0.000	0.000
18	C	18	GLU	-1	-0.701	-0.830	11.089	0.602	0.602	0.000	0.000	0.000	0.000
19	C	19	MET	0	-0.028	-0.011	15.182	-0.034	-0.034	0.000	0.000	0.000	0.000
20	C	20	LYS	1	0.911	0.953	16.590	-0.193	-0.193	0.000	0.000	0.000	0.000
21	C	21	CYS	0	-0.083	-0.027	18.822	0.002	0.002	0.000	0.000	0.000	0.000
22	C	22	GLY	0	0.021	0.006	20.404	-0.001	-0.001	0.000	0.000	0.000	0.000
23	C	23	PRO	0	-0.120	-0.059	21.138	-0.003	-0.003	0.000	0.000	0.000	0.000
24	C	24	ASP	-1	-0.820	-0.899	23.210	0.102	0.102	0.000	0.000	0.000	0.000
25	C	25	GLU	-1	-0.921	-0.969	22.921	0.094	0.094	0.000	0.000	0.000	0.000
26	C	26	ASN	0	-0.076	-0.029	24.856	-0.003	-0.003	0.000	0.000	0.000	0.000
27	C	27	THR	0	-0.028	-0.007	23.468	0.004	0.004	0.000	0.000	0.000	0.000
28	C	28	PRO	0	-0.002	-0.002	23.941	0.006	0.006	0.000	0.000	0.000	0.000
29	C	30	PRO	0	-0.026	-0.014	21.482	-0.005	-0.005	0.000	0.000	0.000	0.000
30	C	31	LEU	0	0.058	0.026	20.721	0.023	0.023	0.000	0.000	0.000	0.000
31	C	32	MET	0	-0.024	-0.003	20.347	-0.011	-0.011	0.000	0.000	0.000	0.000
32	C	34	ARG	1	0.876	0.950	14.791	-0.351	-0.351	0.000	0.000	0.000	0.000
33	C	35	ARG	1	0.943	0.957	14.156	-0.277	-0.277	0.000	0.000	0.000	0.000
34	C	36	PRO	0	0.056	0.048	9.860	0.026	0.026	0.000	0.000	0.000	0.000
35	C	37	SER	0	-0.051	-0.012	8.379	-0.100	-0.100	0.000	0.000	0.000	0.000
36	C	39	GLU	-1	-0.792	-0.871	5.779	0.305	0.305	0.000	0.000	0.000	0.000
37	C	40	CYS	0	-0.018	0.000	6.543	-0.047	-0.047	0.000	0.000	0.000	0.000
38	C	41	SER	0	-0.029	-0.058	9.012	-0.071	-0.071	0.000	0.000	0.000	0.000
39	C	42	PRO	0	0.018	0.015	11.129	-0.067	-0.067	0.000	0.000	0.000	0.000
40	C	43	GLY	0	0.019	0.009	13.987	-0.043	-0.043	0.000	0.000	0.000	0.000
41	C	44	ARG	1	0.896	0.941	7.621	-0.751	-0.751	0.000	0.000	0.000	0.000
42	C	45	GLY	0	0.014	0.020	12.080	-0.059	-0.059	0.000	0.000	0.000	0.000
43	C	46	MET	0	-0.043	-0.003	9.112	-0.033	-0.033	0.000	0.000	0.000	0.000
44	C	47	ARG	1	0.930	0.952	12.685	-0.095	-0.095	0.000	0.000	0.000	0.000
45	C	48	ARG	1	0.790	0.855	9.332	-0.665	-0.665	0.000	0.000	0.000	0.000
46	C	49	THR	0	-0.011	-0.035	15.069	-0.018	-0.018	0.000	0.000	0.000	0.000
47	C	50	ASN	0	-0.036	-0.049	17.638	0.034	0.034	0.000	0.000	0.000	0.000
48	C	51	ASP	-1	-0.798	-0.863	18.005	0.133	0.133	0.000	0.000	0.000	0.000
49	C	52	GLY	0	0.019	0.030	15.688	0.008	0.008	0.000	0.000	0.000	0.000
50	C	53	LYS	1	0.874	0.935	12.362	-0.054	-0.054	0.000	0.000	0.000	0.000
51	C	55	ILE	0	0.005	0.015	11.079	-0.074	-0.074	0.000	0.000	0.000	0.000
52	C	56	PRO	0	0.095	0.035	12.826	0.034	0.034	0.000	0.000	0.000	0.000
53	C	57	ALA	0	0.055	0.018	14.462	0.008	0.008	0.000	0.000	0.000	0.000
54	C	58	SER	0	-0.041	-0.012	17.467	0.003	0.003	0.000	0.000	0.000	0.000
55	C	59	GLN	0	-0.035	-0.023	16.965	-0.006	-0.006	0.000	0.000	0.000	0.000
56	C	61	PRO	0	0.014	0.007	20.980	-0.005	-0.005	0.000	0.000	0.000	0.000

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