FMO DATABASE

FMODB ID: JL8J9

Calculation Name: 1JPX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JPX

Chain ID: A

ChEMBL ID:

UniProt ID: S4WCF9

Base Structure: X-ray

Registration Date: 2023-09-20

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	59
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-322172.284388
FMO2-HF: Nuclear repulsion	297289.150317
FMO2-HF: Total energy	-24883.134071
FMO2-MP2: Total energy	-24956.628272

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:6:GLY)

Summations of interaction energy for fragment #1(A:6: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.
-1.158	2.166	0.11	-1.374	-2.061	0.002

Interaction energy analysis for fragmet #1(A:6:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.015

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	8	VAL	0	0.085	0.037	3.321	-2.742	-0.727	0.038	-0.971	-1.082	0.004
4	A	9	GLN	0	0.017	0.018	3.005	-1.211	-0.140	0.073	-0.348	-0.796	-0.002
5	A	10	GLN	0	0.005	-0.019	4.433	0.787	1.025	-0.001	-0.055	-0.183	0.000
6	A	11	GLN	0	-0.044	-0.024	6.359	0.580	0.580	0.000	0.000	0.000	0.000
7	A	12	GLN	0	0.057	0.034	7.617	0.209	0.209	0.000	0.000	0.000	0.000
8	A	13	GLN	0	-0.046	-0.011	7.875	-0.113	-0.113	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.026	-0.019	10.367	0.126	0.126	0.000	0.000	0.000	0.000
10	A	15	LEU	0	0.021	0.019	12.160	0.070	0.070	0.000	0.000	0.000	0.000
11	A	16	ASP	-1	-0.859	-0.934	13.609	-0.280	-0.280	0.000	0.000	0.000	0.000
12	A	17	VAL	0	-0.086	-0.038	14.240	0.044	0.044	0.000	0.000	0.000	0.000
13	A	18	VAL	0	0.038	0.005	16.727	0.035	0.035	0.000	0.000	0.000	0.000
14	A	19	LYS	1	0.942	0.984	17.489	0.150	0.150	0.000	0.000	0.000	0.000
15	A	20	ARG	1	0.918	0.958	17.669	0.241	0.241	0.000	0.000	0.000	0.000
16	A	21	GLN	0	-0.050	-0.025	20.669	0.019	0.019	0.000	0.000	0.000	0.000
17	A	22	GLN	0	0.053	0.042	22.539	0.012	0.012	0.000	0.000	0.000	0.000
18	A	23	GLU	-1	-0.925	-0.978	22.576	-0.129	-0.129	0.000	0.000	0.000	0.000
19	A	24	LEU	0	-0.016	-0.009	25.114	0.008	0.008	0.000	0.000	0.000	0.000
20	A	25	LEU	0	0.020	0.002	26.227	0.008	0.008	0.000	0.000	0.000	0.000
21	A	26	ARG	1	0.982	0.993	25.957	0.077	0.077	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.007	0.007	29.011	0.006	0.006	0.000	0.000	0.000	0.000
23	A	28	THR	0	-0.047	-0.010	30.408	0.006	0.006	0.000	0.000	0.000	0.000
24	A	29	VAL	0	0.024	0.028	32.314	0.005	0.005	0.000	0.000	0.000	0.000
25	A	30	TRP	0	-0.028	-0.012	34.306	0.004	0.004	0.000	0.000	0.000	0.000
26	A	31	GLY	0	-0.041	-0.023	35.837	0.003	0.003	0.000	0.000	0.000	0.000
27	A	32	THR	0	-0.095	-0.046	36.222	0.003	0.003	0.000	0.000	0.000	0.000
28	A	33	LYS	1	0.768	0.867	38.540	0.034	0.034	0.000	0.000	0.000	0.000
29	A	48	GLN	0	0.061	0.024	44.031	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	49	GLU	-1	-0.897	-0.954	41.719	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	50	TRP	0	0.035	0.010	36.552	0.001	0.001	0.000	0.000	0.000	0.000
32	A	51	DGL	-1	-0.698	-0.826	38.141	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	52	ARG	1	0.878	0.943	39.247	0.018	0.018	0.000	0.000	0.000	0.000
34	A	53	LYS	1	0.822	0.899	36.301	0.020	0.020	0.000	0.000	0.000	0.000
35	A	54	VAL	0	0.015	-0.012	33.544	0.000	0.000	0.000	0.000	0.000	0.000
36	A	55	ASP	-1	-0.853	-0.911	33.377	-0.034	-0.034	0.000	0.000	0.000	0.000
37	A	56	PHE	0	0.008	-0.008	33.241	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	57	LEU	0	-0.043	-0.015	29.293	0.001	0.001	0.000	0.000	0.000	0.000
39	A	58	GLU	-1	-0.913	-0.954	28.706	-0.055	-0.055	0.000	0.000	0.000	0.000
40	A	59	GLU	-1	-0.925	-0.944	28.672	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	60	ASN	0	-0.065	-0.050	27.718	0.005	0.005	0.000	0.000	0.000	0.000
42	A	61	ILE	0	0.023	0.011	23.268	0.002	0.002	0.000	0.000	0.000	0.000
43	A	62	THR	0	-0.047	-0.030	23.283	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	63	ALA	0	0.006	0.010	23.548	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	64	LEU	0	0.021	0.001	21.569	0.001	0.001	0.000	0.000	0.000	0.000
46	A	65	LEU	0	-0.077	-0.035	18.873	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	66	GLU	-1	-0.935	-0.964	18.501	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	67	GLU	-1	-0.894	-0.949	19.037	0.028	0.028	0.000	0.000	0.000	0.000
49	A	68	ALA	0	-0.038	-0.023	15.771	0.024	0.024	0.000	0.000	0.000	0.000
50	A	69	GLN	0	-0.055	-0.027	13.699	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	70	ILE	0	-0.004	-0.005	14.659	0.024	0.024	0.000	0.000	0.000	0.000
52	A	71	GLN	0	-0.060	-0.016	13.125	0.096	0.096	0.000	0.000	0.000	0.000
53	A	72	GLN	0	0.056	0.017	7.394	0.218	0.218	0.000	0.000	0.000	0.000
54	A	73	GLU	-1	-0.870	-0.935	10.478	0.022	0.022	0.000	0.000	0.000	0.000
55	A	74	LYS	1	0.896	0.962	12.978	-0.164	-0.164	0.000	0.000	0.000	0.000
56	A	75	ASN	0	-0.080	-0.077	8.958	0.029	0.029	0.000	0.000	0.000	0.000
57	A	76	MET	0	-0.030	-0.003	7.864	0.207	0.207	0.000	0.000	0.000	0.000
58	A	77	TYR	0	-0.059	-0.014	8.905	-0.083	-0.083	0.000	0.000	0.000	0.000
59	A	78	GLU	-1	-1.021	-0.994	7.792	0.670	0.670	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLY)