FMO DATABASE

FMODB ID: 892QY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-549747.406394
FMO2-HF: Nuclear repulsion	512450.009701
FMO2-HF: Total energy	-37297.396693
FMO2-MP2: Total energy	-37400.200765

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.
-9.546	-1.676	1.466	-4.276	-5.06	-0.014

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 : 0.046 / q_NPA : 0.013

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	0.073	0.057	3.358	-6.285	-0.547	-0.063	-3.214	-2.461	-0.004
4	A	10	LEU	0	0.033	0.001	5.059	-0.382	-0.281	-0.001	-0.004	-0.095	0.000
5	A	11	MET	0	0.061	0.034	7.396	-0.200	-0.200	0.000	0.000	0.000	0.000
6	A	12	LYS	1	0.931	0.982	4.127	0.736	1.082	-0.001	-0.143	-0.203	0.000
7	A	13	GLN	0	-0.002	-0.019	2.609	-2.968	-1.283	1.531	-0.915	-2.301	-0.010
8	A	14	ALA	0	0.015	0.015	5.584	-0.134	-0.134	0.000	0.000	0.000	0.000
9	A	15	GLN	0	-0.004	-0.001	9.191	-0.029	-0.029	0.000	0.000	0.000	0.000
10	A	16	GLN	0	0.035	0.007	5.264	-0.147	-0.147	0.000	0.000	0.000	0.000
11	A	17	MET	0	-0.016	0.004	7.875	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	18	GLN	0	0.025	0.015	10.225	0.012	0.012	0.000	0.000	0.000	0.000
13	A	19	GLU	-1	-0.885	-0.949	11.481	-0.320	-0.320	0.000	0.000	0.000	0.000
14	A	20	LYS	1	0.833	0.916	9.643	0.431	0.431	0.000	0.000	0.000	0.000
15	A	21	MET	0	0.026	0.014	12.847	0.005	0.005	0.000	0.000	0.000	0.000
16	A	22	GLN	0	-0.066	-0.030	15.390	0.025	0.025	0.000	0.000	0.000	0.000
17	A	23	LYS	1	0.828	0.894	14.918	0.283	0.283	0.000	0.000	0.000	0.000
18	A	24	MET	0	-0.031	-0.008	16.239	0.020	0.020	0.000	0.000	0.000	0.000
19	A	25	GLN	0	0.017	0.002	18.025	0.016	0.016	0.000	0.000	0.000	0.000
20	A	26	GLU	-1	-0.858	-0.921	20.447	-0.141	-0.141	0.000	0.000	0.000	0.000
21	A	27	GLU	-1	-0.824	-0.894	18.640	-0.232	-0.232	0.000	0.000	0.000	0.000
22	A	28	ILE	0	0.009	0.002	21.154	0.012	0.012	0.000	0.000	0.000	0.000
23	A	29	ALA	0	-0.008	0.008	23.935	0.011	0.011	0.000	0.000	0.000	0.000
24	A	30	GLN	0	-0.096	-0.060	24.759	0.017	0.017	0.000	0.000	0.000	0.000
25	A	31	LEU	0	-0.070	-0.026	25.703	0.006	0.006	0.000	0.000	0.000	0.000
26	A	32	GLU	-1	-0.794	-0.880	28.980	-0.077	-0.077	0.000	0.000	0.000	0.000
27	A	33	VAL	0	-0.032	0.000	32.693	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	34	THR	0	-0.004	-0.019	35.163	0.001	0.001	0.000	0.000	0.000	0.000
29	A	35	GLY	0	0.012	0.020	38.944	0.000	0.000	0.000	0.000	0.000	0.000
30	A	36	GLU	-1	-0.948	-0.981	41.065	-0.048	-0.048	0.000	0.000	0.000	0.000
31	A	37	SER	0	0.007	-0.013	44.759	0.000	0.000	0.000	0.000	0.000	0.000
32	A	38	GLY	0	0.039	0.005	48.069	0.000	0.000	0.000	0.000	0.000	0.000
33	A	39	ALA	0	-0.021	-0.013	49.285	0.001	0.001	0.000	0.000	0.000	0.000
34	A	40	GLY	0	0.005	0.008	47.633	0.000	0.000	0.000	0.000	0.000	0.000
35	A	41	LEU	0	-0.015	0.003	48.671	0.000	0.000	0.000	0.000	0.000	0.000
36	A	42	VAL	0	0.024	0.017	46.935	0.000	0.000	0.000	0.000	0.000	0.000
37	A	43	LYS	1	0.812	0.904	43.936	0.046	0.046	0.000	0.000	0.000	0.000
38	A	44	ILE	0	-0.004	-0.010	40.850	0.001	0.001	0.000	0.000	0.000	0.000
39	A	45	THR	0	-0.066	-0.038	36.707	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	46	ILE	0	0.014	0.012	35.110	0.002	0.002	0.000	0.000	0.000	0.000
41	A	47	ASN	0	0.043	0.029	30.548	0.001	0.001	0.000	0.000	0.000	0.000
42	A	48	GLY	0	0.055	0.015	29.087	0.005	0.005	0.000	0.000	0.000	0.000
43	A	49	ALA	0	-0.057	-0.016	29.509	0.002	0.002	0.000	0.000	0.000	0.000
44	A	50	HIS	1	0.776	0.881	31.005	0.079	0.079	0.000	0.000	0.000	0.000
45	A	51	ASN	0	0.004	0.015	33.912	0.004	0.004	0.000	0.000	0.000	0.000
46	A	52	CYS	0	-0.007	-0.001	35.575	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	53	ARG	1	0.864	0.916	34.263	0.077	0.077	0.000	0.000	0.000	0.000
48	A	54	ARG	1	0.839	0.890	36.490	0.073	0.073	0.000	0.000	0.000	0.000
49	A	55	ILE	0	0.029	0.010	41.789	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	56	ASP	-1	-0.894	-0.927	44.770	-0.047	-0.047	0.000	0.000	0.000	0.000
51	A	57	ILE	0	-0.004	-0.008	47.305	0.000	0.000	0.000	0.000	0.000	0.000
52	A	58	ASP	-1	-0.808	-0.871	50.657	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	59	PRO	0	-0.012	-0.028	53.245	0.001	0.001	0.000	0.000	0.000	0.000
54	A	60	SER	0	-0.032	-0.032	56.301	0.001	0.001	0.000	0.000	0.000	0.000
55	A	61	LEU	0	0.005	-0.001	53.115	0.001	0.001	0.000	0.000	0.000	0.000
56	A	62	MET	0	-0.115	-0.061	55.414	0.000	0.000	0.000	0.000	0.000	0.000
57	A	63	GLU	-1	-0.993	-0.999	58.287	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	64	ASP	-1	-0.894	-0.935	60.620	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	65	ASP	-1	-0.887	-0.938	61.110	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	66	LYS	1	0.810	0.875	57.360	0.026	0.026	0.000	0.000	0.000	0.000
61	A	67	GLU	-1	-0.990	-0.995	56.893	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	68	MET	0	0.037	0.011	56.339	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	69	LEU	0	-0.020	-0.002	52.509	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	70	GLU	-1	-0.829	-0.904	52.428	-0.031	-0.031	0.000	0.000	0.000	0.000
65	A	71	ASP	-1	-0.881	-0.929	51.329	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	72	LEU	0	-0.020	-0.010	50.839	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	73	ILE	0	0.001	0.014	47.274	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	74	ALA	0	0.022	0.019	46.687	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	75	ALA	0	-0.012	-0.002	45.877	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	76	ALA	0	-0.007	-0.003	44.997	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	77	PHE	0	0.025	0.010	39.322	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	78	ASN	0	-0.060	-0.048	40.912	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	79	ASP	-1	-0.763	-0.848	40.799	-0.058	-0.058	0.000	0.000	0.000	0.000
74	A	80	ALA	0	0.002	-0.003	38.545	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	81	VAL	0	-0.022	-0.016	36.609	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	82	ARG	1	0.918	0.961	35.708	0.048	0.048	0.000	0.000	0.000	0.000
77	A	83	ARG	1	0.840	0.908	35.601	0.058	0.058	0.000	0.000	0.000	0.000
78	A	84	ALA	0	0.006	0.011	32.660	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	85	GLU	-1	-0.861	-0.941	31.176	-0.074	-0.074	0.000	0.000	0.000	0.000
80	A	86	GLU	-1	-0.841	-0.900	30.706	-0.089	-0.089	0.000	0.000	0.000	0.000
81	A	87	LEU	0	-0.005	0.002	27.904	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	88	GLN	0	-0.032	-0.031	26.738	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	89	LYS	1	0.845	0.910	25.644	0.077	0.077	0.000	0.000	0.000	0.000
84	A	90	GLU	-1	-0.803	-0.881	25.862	-0.134	-0.134	0.000	0.000	0.000	0.000
85	A	91	LYS	1	0.838	0.889	24.216	0.121	0.121	0.000	0.000	0.000	0.000
86	A	92	MET	0	0.022	0.020	19.440	-0.024	-0.024	0.000	0.000	0.000	0.000
87	A	93	ALA	0	-0.025	-0.001	20.915	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	94	SER	0	-0.058	-0.020	21.994	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	95	VAL	0	0.012	-0.002	17.365	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	96	THR	0	-0.114	-0.060	16.369	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	97	ALA	0	0.007	0.003	17.972	0.017	0.017	0.000	0.000	0.000	0.000
92	A	98	GLY	0	-0.050	-0.018	17.872	-0.011	-0.011	0.000	0.000	0.000	0.000

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