FMO DATABASE

FMODB ID: 1751Z

Calculation Name: 1JFI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JFI

Chain ID: A

ChEMBL ID:

UniProt ID: Q14919

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:

Apendix: None

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	66
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-330872.385652
FMO2-HF: Nuclear repulsion	304717.822568
FMO2-HF: Total energy	-26154.563084
FMO2-MP2: Total energy	-26229.065687

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:10:ALA)

Summations of interaction energy for fragment #1(A:10:ALA)

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.
-11.398	-11.595	10.622	-5.593	-4.831	-0.034

Interaction energy analysis for fragmet #1(A:10:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : 0.011

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	A	12	PHE	0	0.044	0.005	3.447	-1.205	1.703	0.030	-1.480	-1.458	0.006
4	A	13	PRO	0	0.009	-0.013	6.124	0.162	0.162	0.000	0.000	0.000	0.000
5	A	14	PRO	0	0.077	0.046	9.363	0.061	0.061	0.000	0.000	0.000	0.000
6	A	15	ALA	0	0.023	0.015	12.211	0.061	0.061	0.000	0.000	0.000	0.000
7	A	16	ARG	1	0.932	0.966	11.444	0.327	0.327	0.000	0.000	0.000	0.000
8	A	17	ILE	0	0.056	0.029	9.232	0.039	0.039	0.000	0.000	0.000	0.000
9	A	18	LYS	1	0.919	0.971	13.394	0.369	0.369	0.000	0.000	0.000	0.000
10	A	19	LYS	1	0.939	0.957	16.581	0.284	0.284	0.000	0.000	0.000	0.000
11	A	20	ILE	0	-0.008	-0.002	13.086	0.023	0.023	0.000	0.000	0.000	0.000
12	A	21	MET	0	-0.039	-0.027	16.371	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	22	GLN	0	-0.045	-0.033	18.617	0.013	0.013	0.000	0.000	0.000	0.000
14	A	23	THR	0	-0.047	0.007	20.206	0.025	0.025	0.000	0.000	0.000	0.000
15	A	24	ASP	-1	-0.896	-0.954	22.310	-0.226	-0.226	0.000	0.000	0.000	0.000
16	A	25	GLU	-1	-0.907	-0.966	24.169	-0.171	-0.171	0.000	0.000	0.000	0.000
17	A	26	GLU	-1	-0.950	-0.959	27.059	-0.165	-0.165	0.000	0.000	0.000	0.000
18	A	27	ILE	0	-0.120	-0.039	21.990	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	28	GLY	0	0.071	0.045	25.347	0.010	0.010	0.000	0.000	0.000	0.000
20	A	29	LYS	1	0.894	0.933	25.145	0.162	0.162	0.000	0.000	0.000	0.000
21	A	30	VAL	0	0.070	0.021	19.821	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	31	ALA	0	0.012	-0.002	21.451	0.003	0.003	0.000	0.000	0.000	0.000
23	A	32	ALA	0	0.029	0.006	19.433	-0.047	-0.047	0.000	0.000	0.000	0.000
24	A	33	ALA	0	0.049	0.020	16.812	-0.046	-0.046	0.000	0.000	0.000	0.000
25	A	34	VAL	0	0.026	0.008	15.586	-0.092	-0.092	0.000	0.000	0.000	0.000
26	A	35	PRO	0	0.028	0.006	14.422	-0.102	-0.102	0.000	0.000	0.000	0.000
27	A	36	VAL	0	-0.009	-0.005	11.325	-0.178	-0.178	0.000	0.000	0.000	0.000
28	A	37	ILE	0	0.021	0.021	10.520	-0.290	-0.290	0.000	0.000	0.000	0.000
29	A	38	ILE	0	0.045	0.023	11.236	-0.183	-0.183	0.000	0.000	0.000	0.000
30	A	39	SER	0	0.020	0.018	6.796	-0.157	-0.157	0.000	0.000	0.000	0.000
31	A	40	ARG	1	0.865	0.920	4.640	2.491	2.496	-0.001	-0.005	0.001	0.000
32	A	41	ALA	0	0.026	0.007	7.823	-0.161	-0.161	0.000	0.000	0.000	0.000
33	A	42	LEU	0	-0.015	-0.014	7.055	0.082	0.082	0.000	0.000	0.000	0.000
34	A	43	GLU	-1	-0.849	-0.916	1.894	-13.979	-17.171	10.594	-4.106	-3.296	-0.040
35	A	44	LEU	0	-0.010	-0.010	5.287	0.434	0.516	-0.001	-0.002	-0.078	0.000
36	A	45	PHE	0	-0.016	0.000	8.045	0.365	0.365	0.000	0.000	0.000	0.000
37	A	46	LEU	0	0.023	0.004	5.525	0.293	0.293	0.000	0.000	0.000	0.000
38	A	47	GLU	-1	-0.855	-0.894	6.239	0.004	0.004	0.000	0.000	0.000	0.000
39	A	48	SER	0	-0.012	-0.014	7.807	0.295	0.295	0.000	0.000	0.000	0.000
40	A	49	LEU	0	0.005	0.009	10.929	0.125	0.125	0.000	0.000	0.000	0.000
41	A	50	LEU	0	-0.002	-0.018	7.608	0.122	0.122	0.000	0.000	0.000	0.000
42	A	51	LYS	1	0.880	0.922	9.834	-0.044	-0.044	0.000	0.000	0.000	0.000
43	A	52	LYS	1	0.909	0.976	13.019	0.140	0.140	0.000	0.000	0.000	0.000
44	A	53	ALA	0	0.071	0.020	14.730	0.030	0.030	0.000	0.000	0.000	0.000
45	A	54	CYS	0	-0.015	-0.011	14.360	0.045	0.045	0.000	0.000	0.000	0.000
46	A	55	GLN	0	0.031	0.035	16.376	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	56	VAL	0	0.033	0.012	19.222	0.010	0.010	0.000	0.000	0.000	0.000
48	A	57	THR	0	-0.082	-0.050	17.763	0.016	0.016	0.000	0.000	0.000	0.000
49	A	58	GLN	0	-0.031	-0.029	18.801	0.011	0.011	0.000	0.000	0.000	0.000
50	A	59	SER	0	-0.049	0.000	22.265	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	60	ARG	1	0.914	0.950	24.163	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	61	ASN	0	0.030	0.017	26.334	0.021	0.021	0.000	0.000	0.000	0.000
53	A	62	ALA	0	0.078	0.052	22.632	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	63	LYS	1	0.841	0.914	22.459	-0.127	-0.127	0.000	0.000	0.000	0.000
55	A	64	THR	0	-0.007	-0.020	18.628	0.026	0.026	0.000	0.000	0.000	0.000
56	A	65	MET	0	0.003	0.029	12.441	-0.041	-0.041	0.000	0.000	0.000	0.000
57	A	66	THR	0	0.011	-0.031	17.714	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	67	THR	0	0.049	0.009	18.237	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	68	SER	0	-0.014	-0.013	19.284	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	69	HIS	0	0.069	0.065	18.709	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	70	LEU	0	0.043	0.019	13.213	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	71	LYS	1	0.977	0.971	17.349	0.023	0.023	0.000	0.000	0.000	0.000
63	A	72	GLN	0	-0.007	0.018	19.860	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	73	CYS	0	-0.049	-0.013	17.003	0.008	0.008	0.000	0.000	0.000	0.000
65	A	74	ILE	0	-0.082	-0.035	15.818	-0.039	-0.039	0.000	0.000	0.000	0.000
66	A	75	GLU	-1	-0.945	-0.959	19.364	-0.083	-0.083	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ALA)