FMO DATABASE

FMODB ID: G5NV1

Calculation Name: 1J8B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J8B

Chain ID: A

ChEMBL ID:

UniProt ID: P44711

Base Structure: X-ray

Registration Date: 2023-09-21

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	92
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-548842.075796
FMO2-HF: Nuclear repulsion	511545.744422
FMO2-HF: Total energy	-37296.331374
FMO2-MP2: Total energy	-37399.173076

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:7:LEU)

Summations of interaction energy for fragment #1(A:7:LEU)

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.
-11.501	-3.909	2.435	-4.593	-5.432	-0.019

Interaction energy analysis for fragmet #1(A:7:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.002

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	9	GLY	0	0.051	0.042	3.186	-5.858	-0.067	-0.052	-3.206	-2.533	-0.001
4	A	10	LEU	0	0.025	-0.010	4.990	-0.267	-0.164	-0.001	-0.004	-0.097	0.000
5	A	11	MET	0	0.066	0.037	7.286	-0.121	-0.121	0.000	0.000	0.000	0.000
6	A	12	LYS	1	0.979	1.006	5.086	-0.685	-0.685	0.000	0.000	0.000	0.000
7	A	13	GLN	0	0.021	-0.007	2.412	-4.069	-2.464	2.489	-1.383	-2.710	-0.018
8	A	14	ALA	0	0.009	0.011	5.550	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	15	GLN	0	0.005	0.010	9.163	0.004	0.004	0.000	0.000	0.000	0.000
10	A	16	GLN	0	0.017	-0.004	5.184	-0.435	-0.342	-0.001	0.000	-0.092	0.000
11	A	17	MET	0	-0.044	-0.005	7.973	0.004	0.004	0.000	0.000	0.000	0.000
12	A	18	GLN	0	0.040	0.025	10.371	0.038	0.038	0.000	0.000	0.000	0.000
13	A	19	GLU	-1	-0.894	-0.950	11.747	-0.149	-0.149	0.000	0.000	0.000	0.000
14	A	20	LYS	1	0.845	0.920	10.148	0.300	0.300	0.000	0.000	0.000	0.000
15	A	21	MET	0	0.021	0.009	12.934	0.014	0.014	0.000	0.000	0.000	0.000
16	A	22	GLN	0	-0.041	0.004	15.444	0.020	0.020	0.000	0.000	0.000	0.000
17	A	23	LYS	1	0.981	0.967	13.405	0.259	0.259	0.000	0.000	0.000	0.000
18	A	24	MET	0	-0.032	0.001	16.341	0.023	0.023	0.000	0.000	0.000	0.000
19	A	25	GLN	0	0.042	0.005	18.136	0.011	0.011	0.000	0.000	0.000	0.000
20	A	26	GLU	-1	-0.917	-0.958	20.742	-0.095	-0.095	0.000	0.000	0.000	0.000
21	A	27	GLU	-1	-0.968	-0.985	19.224	-0.161	-0.161	0.000	0.000	0.000	0.000
22	A	28	ILE	0	0.008	0.001	21.224	0.012	0.012	0.000	0.000	0.000	0.000
23	A	29	ALA	0	-0.017	0.003	24.049	0.011	0.011	0.000	0.000	0.000	0.000
24	A	30	GLN	0	-0.045	-0.035	24.968	0.017	0.017	0.000	0.000	0.000	0.000
25	A	31	LEU	0	-0.065	-0.020	25.982	0.008	0.008	0.000	0.000	0.000	0.000
26	A	32	GLU	-1	-0.820	-0.923	29.113	-0.052	-0.052	0.000	0.000	0.000	0.000
27	A	33	VAL	0	-0.034	0.000	32.823	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	34	THR	0	-0.017	-0.028	35.282	0.005	0.005	0.000	0.000	0.000	0.000
29	A	35	GLY	0	-0.013	0.002	39.064	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	36	GLU	-1	-0.968	-1.000	41.171	-0.044	-0.044	0.000	0.000	0.000	0.000
31	A	37	SER	0	0.024	0.009	44.867	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	38	GLY	0	0.045	0.004	48.169	0.001	0.001	0.000	0.000	0.000	0.000
33	A	39	ALA	0	-0.016	-0.004	49.422	0.001	0.001	0.000	0.000	0.000	0.000
34	A	40	GLY	0	-0.027	-0.012	47.751	0.001	0.001	0.000	0.000	0.000	0.000
35	A	41	LEU	0	0.013	0.031	48.789	0.001	0.001	0.000	0.000	0.000	0.000
36	A	42	VAL	0	0.045	0.031	46.853	0.001	0.001	0.000	0.000	0.000	0.000
37	A	43	LYS	1	0.848	0.919	43.951	0.036	0.036	0.000	0.000	0.000	0.000
38	A	44	ILE	0	0.002	-0.008	40.919	0.002	0.002	0.000	0.000	0.000	0.000
39	A	45	THR	0	-0.064	-0.032	36.917	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	46	ILE	0	0.015	0.014	35.303	0.003	0.003	0.000	0.000	0.000	0.000
41	A	47	ASN	0	0.043	0.029	30.780	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	48	GLY	0	0.038	0.002	29.189	0.002	0.002	0.000	0.000	0.000	0.000
43	A	49	ALA	0	-0.050	-0.009	29.750	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	50	HIS	1	0.838	0.919	31.102	0.075	0.075	0.000	0.000	0.000	0.000
45	A	51	ASN	0	0.000	0.015	34.037	0.005	0.005	0.000	0.000	0.000	0.000
46	A	52	CYS	0	-0.003	0.002	35.690	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	53	ARG	1	0.877	0.936	34.273	0.047	0.047	0.000	0.000	0.000	0.000
48	A	54	ARG	1	0.848	0.905	36.314	0.051	0.051	0.000	0.000	0.000	0.000
49	A	55	ILE	0	0.014	0.004	41.928	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	56	ASP	-1	-0.971	-0.971	44.903	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	57	ILE	0	-0.002	-0.011	47.442	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	58	ASP	-1	-0.819	-0.907	50.787	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	59	PRO	0	-0.024	-0.034	53.377	0.001	0.001	0.000	0.000	0.000	0.000
54	A	60	SER	0	-0.033	-0.006	56.438	0.001	0.001	0.000	0.000	0.000	0.000
55	A	61	LEU	0	0.022	0.010	53.179	0.000	0.000	0.000	0.000	0.000	0.000
56	A	62	MET	0	-0.123	-0.063	55.499	0.000	0.000	0.000	0.000	0.000	0.000
57	A	63	GLU	-1	-0.979	-0.991	58.409	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	64	ASP	-1	-0.924	-0.945	60.747	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	65	ASP	-1	-0.889	-0.957	61.092	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	66	LYS	1	0.864	0.920	58.005	0.020	0.020	0.000	0.000	0.000	0.000
61	A	67	GLU	-1	-0.967	-0.975	56.995	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	68	MET	0	0.043	0.018	56.431	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	69	LEU	0	-0.016	-0.001	52.507	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	70	GLU	-1	-0.890	-0.951	52.548	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	71	ASP	-1	-0.884	-0.931	51.422	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	72	LEU	0	-0.015	-0.011	50.928	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	73	ILE	0	-0.003	0.009	47.183	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	74	ALA	0	0.006	0.003	46.785	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	75	ALA	0	-0.036	-0.019	45.962	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	76	ALA	0	0.003	0.001	45.074	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	77	PHE	0	0.017	0.009	39.380	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	78	ASN	0	-0.012	-0.019	41.001	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	79	ASP	-1	-0.823	-0.882	40.876	-0.061	-0.061	0.000	0.000	0.000	0.000
74	A	80	ALA	0	0.014	0.000	38.653	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	81	VAL	0	-0.029	-0.020	36.317	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	82	ARG	1	0.994	0.998	35.784	0.053	0.053	0.000	0.000	0.000	0.000
77	A	83	ARG	1	0.896	0.948	35.673	0.057	0.057	0.000	0.000	0.000	0.000
78	A	84	ALA	0	-0.005	0.007	32.742	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	85	GLU	-1	-0.957	-0.994	31.259	-0.085	-0.085	0.000	0.000	0.000	0.000
80	A	86	GLU	-1	-0.939	-0.961	30.817	-0.113	-0.113	0.000	0.000	0.000	0.000
81	A	87	LEU	0	-0.011	-0.003	27.783	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	88	GLN	0	-0.028	-0.031	26.824	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	89	LYS	1	0.957	0.977	25.712	0.107	0.107	0.000	0.000	0.000	0.000
84	A	90	GLU	-1	-0.927	-0.960	26.038	-0.155	-0.155	0.000	0.000	0.000	0.000
85	A	91	LYS	1	0.994	0.991	24.292	0.118	0.118	0.000	0.000	0.000	0.000
86	A	92	MET	0	0.010	0.014	18.807	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	93	ALA	0	-0.024	-0.010	21.090	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	94	SER	0	-0.045	-0.013	22.161	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	95	VAL	0	-0.009	-0.008	17.458	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	96	THR	0	-0.110	-0.054	16.771	-0.036	-0.036	0.000	0.000	0.000	0.000
91	A	97	ALA	0	0.006	0.006	17.996	0.009	0.009	0.000	0.000	0.000	0.000
92	A	98	GLY	0	-0.058	-0.025	17.966	-0.025	-0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LEU)