FMO DATABASE

FMODB ID: V24Q1

Calculation Name: 3LE4-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LE4

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WYQ5

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	57
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-270738.477868
FMO2-HF: Nuclear repulsion	248772.370876
FMO2-HF: Total energy	-21966.106993
FMO2-MP2: Total energy	-22030.27237

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(A:297:ACE )

Summations of interaction energy for fragment #1(A:297: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.
0.948	1.486	0.001	-0.297	-0.241	0.001

Interaction energy analysis for fragmet #1(A:297:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.006

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	A	299	PRO	0	0.032	0.012	3.848	0.407	0.945	0.001	-0.297	-0.241	0.001
4	A	300	THR	0	-0.053	-0.032	5.902	0.238	0.238	0.000	0.000	0.000	0.000
5	A	301	GLU	-1	-0.875	-0.924	8.070	-0.261	-0.261	0.000	0.000	0.000	0.000
6	A	302	PRO	0	-0.010	-0.010	11.679	0.050	0.050	0.000	0.000	0.000	0.000
7	A	303	LEU	0	-0.034	-0.012	12.921	0.015	0.015	0.000	0.000	0.000	0.000
8	A	304	PRO	0	0.011	0.011	15.376	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	305	ASP	-1	-0.841	-0.921	18.811	-0.067	-0.067	0.000	0.000	0.000	0.000
10	A	306	GLY	0	-0.048	-0.027	21.910	0.009	0.009	0.000	0.000	0.000	0.000
11	A	307	TRP	0	-0.047	-0.028	17.542	0.021	0.021	0.000	0.000	0.000	0.000
12	A	308	ILE	0	-0.026	-0.010	17.185	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	309	MET	0	-0.008	0.008	10.158	0.023	0.023	0.000	0.000	0.000	0.000
14	A	310	THR	0	-0.025	-0.023	14.586	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	311	PHE	0	0.048	0.028	15.044	0.027	0.027	0.000	0.000	0.000	0.000
16	A	312	HIS	0	0.069	0.055	15.994	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	313	ASN	0	0.033	-0.004	17.253	0.028	0.028	0.000	0.000	0.000	0.000
18	A	314	SER	0	-0.068	-0.044	17.011	0.017	0.017	0.000	0.000	0.000	0.000
19	A	315	GLY	0	0.001	0.003	15.372	0.019	0.019	0.000	0.000	0.000	0.000
20	A	316	VAL	0	-0.033	0.002	11.766	0.082	0.082	0.000	0.000	0.000	0.000
21	A	317	PRO	0	-0.014	-0.008	9.258	-0.068	-0.068	0.000	0.000	0.000	0.000
22	A	318	VAL	0	-0.006	0.000	12.545	0.007	0.007	0.000	0.000	0.000	0.000
23	A	319	TYR	0	-0.013	-0.020	9.383	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	320	LEU	0	-0.005	-0.004	15.988	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	321	HIS	0	0.086	0.071	19.660	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	322	ARG	1	0.941	0.947	22.041	0.006	0.006	0.000	0.000	0.000	0.000
27	A	323	GLU	-1	-0.958	-0.983	24.490	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	324	SER	0	-0.005	-0.023	25.269	0.004	0.004	0.000	0.000	0.000	0.000
29	A	325	ARG	1	0.898	0.953	25.381	-0.039	-0.039	0.000	0.000	0.000	0.000
30	A	326	VAL	0	0.044	0.042	21.953	0.007	0.007	0.000	0.000	0.000	0.000
31	A	327	VAL	0	-0.006	-0.012	18.719	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	328	THR	0	-0.001	0.001	15.800	0.006	0.006	0.000	0.000	0.000	0.000
33	A	329	TRP	0	0.040	0.004	14.671	0.006	0.006	0.000	0.000	0.000	0.000
34	A	330	SER	0	-0.019	0.004	11.782	0.065	0.065	0.000	0.000	0.000	0.000
35	A	331	ARG	1	0.888	0.941	8.876	0.164	0.164	0.000	0.000	0.000	0.000
36	A	332	PRO	0	0.010	0.026	11.836	-0.035	-0.035	0.000	0.000	0.000	0.000
37	A	333	TYR	0	-0.001	-0.057	14.008	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	334	PHE	0	0.022	0.012	15.948	0.027	0.027	0.000	0.000	0.000	0.000
39	A	335	LEU	0	0.011	0.019	18.903	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	336	GLY	0	0.028	0.012	20.741	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	337	THR	0	-0.037	-0.030	23.864	0.006	0.006	0.000	0.000	0.000	0.000
42	A	338	GLY	0	0.036	0.034	22.760	0.002	0.002	0.000	0.000	0.000	0.000
43	A	339	SER	0	-0.027	-0.016	23.849	0.012	0.012	0.000	0.000	0.000	0.000
44	A	340	ILE	0	0.094	0.025	21.974	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	341	ARG	1	0.912	0.939	22.541	0.025	0.025	0.000	0.000	0.000	0.000
46	A	342	LYS	1	0.943	0.962	22.970	0.067	0.067	0.000	0.000	0.000	0.000
47	A	343	HIS	0	-0.038	0.052	17.807	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	344	ASP	-1	-0.832	-0.908	15.516	-0.166	-0.166	0.000	0.000	0.000	0.000
49	A	345	PRO	0	-0.048	-0.025	13.270	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	346	PRO	0	0.061	0.031	11.079	-0.055	-0.055	0.000	0.000	0.000	0.000
51	A	347	LEU	0	0.058	0.015	7.354	0.014	0.014	0.000	0.000	0.000	0.000
52	A	348	SER	0	-0.042	-0.012	6.076	0.068	0.068	0.000	0.000	0.000	0.000
53	A	349	SER	0	-0.076	-0.071	7.054	0.194	0.194	0.000	0.000	0.000	0.000
54	A	350	ILE	0	-0.050	-0.001	9.282	0.060	0.060	0.000	0.000	0.000	0.000
55	A	351	PRO	0	0.005	0.001	8.981	0.111	0.111	0.000	0.000	0.000	0.000
56	A	352	CYS	0	-0.058	-0.016	10.736	-0.039	-0.039	0.000	0.000	0.000	0.000
57	A	353	NME	0	0.042	0.019	10.099	0.037	0.037	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:297:ACE )