FMO DATABASE

FMODB ID: MM7RZ

Calculation Name: 1FLE-I-Xray309

Preferred Name: Elastase 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1FLE

Chain ID: I

ChEMBL ID: CHEMBL3517

UniProt ID: P00772

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	44
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-203157.306494
FMO2-HF: Nuclear repulsion	183044.924885
FMO2-HF: Total energy	-20112.381609
FMO2-MP2: Total energy	-20162.368696

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(I:10:ACE )

Summations of interaction energy for fragment #1(I:10:ACE )

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.
1.678	2.635	-0.002	-0.374	-0.581	0

Interaction energy analysis for fragmet #1(I:10:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.003

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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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].
3	I	12	LYN	0	-0.045	0.042	3.720	1.051	1.873	-0.002	-0.362	-0.458
4	I	13	PRO	0	-0.064	-0.024	4.556	0.384	0.519	0.000	-0.012	-0.123
5	I	14	GLY	0	0.044	0.028	6.758	0.202	0.202	0.000	0.000	0.000
6	I	15	SER	0	0.044	0.001	7.921	-0.078	-0.078	0.000	0.000	0.000
7	I	45	CYS	0	-0.006	0.021	10.207	-0.115	-0.115	0.000	0.000	0.000
8	I	17	PRO	0	0.018	0.027	12.296	0.041	0.041	0.000	0.000	0.000
9	I	18	ILE	0	0.017	0.005	15.961	-0.013	-0.013	0.000	0.000	0.000
10	I	19	ILE	0	-0.009	-0.015	17.725	0.001	0.001	0.000	0.000	0.000
11	I	20	LEU	0	-0.029	-0.011	20.606	0.001	0.001	0.000	0.000	0.000
12	I	21	ILE	0	-0.014	-0.003	23.559	0.003	0.003	0.000	0.000	0.000
13	I	22	ARG	1	0.950	0.956	23.243	0.065	0.065	0.000	0.000	0.000
14	I	49	CYS	0	-0.142	-0.055	22.711	0.015	0.015	0.000	0.000	0.000
15	I	24	ALA	0	0.031	0.005	27.857	-0.001	-0.001	0.000	0.000	0.000
16	I	25	MET	0	-0.008	-0.003	27.951	0.003	0.003	0.000	0.000	0.000
17	I	26	LEU	0	0.048	0.013	27.411	-0.005	-0.005	0.000	0.000	0.000
18	I	27	ASN	0	-0.030	-0.013	24.638	-0.004	-0.004	0.000	0.000	0.000
19	I	28	PRO	0	-0.018	-0.004	23.039	0.001	0.001	0.000	0.000	0.000
20	I	29	PRO	0	0.018	0.003	23.246	-0.011	-0.011	0.000	0.000	0.000
21	I	30	ASN	0	0.002	-0.010	18.515	-0.012	-0.012	0.000	0.000	0.000
22	I	31	ARG	1	0.919	0.949	19.496	0.159	0.159	0.000	0.000	0.000
23	I	44	CYS	0	-0.086	-0.006	10.510	0.118	0.118	0.000	0.000	0.000
24	I	33	LEU	0	-0.014	-0.012	14.152	0.031	0.031	0.000	0.000	0.000
25	I	34	LYS	1	0.958	0.989	10.051	0.551	0.551	0.000	0.000	0.000
26	I	35	ASP	-1	-0.643	-0.838	7.151	-0.973	-0.973	0.000	0.000	0.000
27	I	36	THR	0	-0.027	-0.032	10.136	0.107	0.107	0.000	0.000	0.000
28	I	37	ASP	-1	-0.903	-0.949	11.646	-0.388	-0.388	0.000	0.000	0.000
29	I	53	CYS	0	-0.057	-0.025	13.296	0.061	0.061	0.000	0.000	0.000
30	I	39	PRO	0	0.051	0.022	14.235	-0.038	-0.038	0.000	0.000	0.000
31	I	40	GLY	0	0.006	-0.009	15.564	0.009	0.009	0.000	0.000	0.000
32	I	41	ILE	0	-0.014	0.023	12.435	-0.058	-0.058	0.000	0.000	0.000
33	I	42	LYN	0	0.017	-0.005	7.206	0.087	0.087	0.000	0.000	0.000
34	I	43	LYS	1	0.796	0.849	7.127	0.491	0.491	0.000	0.000	0.000
35	I	46	GLU	-1	-0.851	-0.939	12.804	-0.196	-0.196	0.000	0.000	0.000
36	I	47	GLY	0	0.044	0.019	16.399	0.017	0.017	0.000	0.000	0.000
37	I	48	SER	0	-0.020	-0.010	19.467	0.007	0.007	0.000	0.000	0.000
38	I	50	GLY	0	0.071	0.045	20.910	-0.001	-0.001	0.000	0.000	0.000
39	I	51	MET	0	-0.037	-0.008	12.687	0.011	0.011	0.000	0.000	0.000
40	I	52	ALA	0	-0.028	-0.015	16.869	0.009	0.009	0.000	0.000	0.000
41	I	54	PHE	0	-0.055	-0.021	14.683	0.049	0.049	0.000	0.000	0.000
42	I	55	VAL	0	0.018	0.013	14.399	-0.033	-0.033	0.000	0.000	0.000
43	I	56	PRO	0	-0.035	-0.027	10.918	0.010	0.010	0.000	0.000	0.000
44	I	57	GLN	-1	-0.879	-0.931	12.249	0.120	0.120	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(I:10:ACE )