FMO DATABASE

FMODB ID: NN1LQ

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	OptAll
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	-551343.946875
FMO2-HF: Nuclear repulsion	514046.261011
FMO2-HF: Total energy	-37297.685864
FMO2-MP2: Total energy	-37400.450564

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.
-8.085	-2.371	1.569	-2.929	-4.357	-0.012

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 : 0.064 / q_NPA : 0.026

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	0.031	3.449	-4.198	-1.060	-0.027	-1.689	-1.422	-0.002
4	A	10	LEU	0	0.034	0.017	4.806	-0.494	-0.390	-0.001	-0.007	-0.097	0.000
5	A	11	MET	0	0.059	0.022	6.973	-0.233	-0.233	0.000	0.000	0.000	0.000
6	A	12	LYS	1	0.901	0.963	3.965	0.569	1.079	-0.001	-0.227	-0.283	0.001
7	A	13	GLN	0	-0.001	-0.017	2.766	-3.159	-1.246	1.599	-1.005	-2.507	-0.011
8	A	14	ALA	0	0.021	0.017	5.662	-0.120	-0.120	0.000	0.000	0.000	0.000
9	A	15	GLN	0	0.021	0.010	9.346	-0.040	-0.040	0.000	0.000	0.000	0.000
10	A	16	GLN	0	0.023	0.001	4.921	-0.288	-0.239	-0.001	-0.001	-0.048	0.000
11	A	17	MET	0	-0.005	-0.003	7.622	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	18	GLN	0	0.034	0.022	9.859	0.009	0.009	0.000	0.000	0.000	0.000
13	A	19	GLU	-1	-0.880	-0.952	10.627	-0.331	-0.331	0.000	0.000	0.000	0.000
14	A	20	LYS	1	0.807	0.907	9.481	0.443	0.443	0.000	0.000	0.000	0.000
15	A	21	MET	0	0.034	0.022	12.903	0.004	0.004	0.000	0.000	0.000	0.000
16	A	22	GLN	0	-0.062	-0.032	15.153	0.025	0.025	0.000	0.000	0.000	0.000
17	A	23	LYS	1	0.832	0.899	15.181	0.259	0.259	0.000	0.000	0.000	0.000
18	A	24	MET	0	-0.015	0.001	16.378	0.019	0.019	0.000	0.000	0.000	0.000
19	A	25	GLN	0	0.015	0.002	18.122	0.017	0.017	0.000	0.000	0.000	0.000
20	A	26	GLU	-1	-0.863	-0.929	19.967	-0.130	-0.130	0.000	0.000	0.000	0.000
21	A	27	GLU	-1	-0.837	-0.897	18.662	-0.213	-0.213	0.000	0.000	0.000	0.000
22	A	28	ILE	0	-0.004	-0.010	21.267	0.010	0.010	0.000	0.000	0.000	0.000
23	A	29	ALA	0	0.008	0.012	24.015	0.011	0.011	0.000	0.000	0.000	0.000
24	A	30	GLN	0	-0.096	-0.060	24.687	0.017	0.017	0.000	0.000	0.000	0.000
25	A	31	LEU	0	-0.057	-0.015	25.427	0.006	0.006	0.000	0.000	0.000	0.000
26	A	32	GLU	-1	-0.785	-0.870	28.802	-0.069	-0.069	0.000	0.000	0.000	0.000
27	A	33	VAL	0	-0.032	-0.008	32.633	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	34	THR	0	0.009	0.000	35.170	0.002	0.002	0.000	0.000	0.000	0.000
29	A	35	GLY	0	0.014	0.024	38.997	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	36	GLU	-1	-0.883	-0.946	41.176	-0.045	-0.045	0.000	0.000	0.000	0.000
31	A	37	SER	0	-0.007	-0.019	44.949	0.000	0.000	0.000	0.000	0.000	0.000
32	A	38	GLY	0	0.061	0.020	48.218	0.000	0.000	0.000	0.000	0.000	0.000
33	A	39	ALA	0	-0.026	-0.015	48.913	0.001	0.001	0.000	0.000	0.000	0.000
34	A	40	GLY	0	0.002	0.002	47.609	0.000	0.000	0.000	0.000	0.000	0.000
35	A	41	LEU	0	-0.002	0.011	48.609	0.000	0.000	0.000	0.000	0.000	0.000
36	A	42	VAL	0	0.023	0.021	47.247	0.001	0.001	0.000	0.000	0.000	0.000
37	A	43	LYS	1	0.798	0.883	44.226	0.041	0.041	0.000	0.000	0.000	0.000
38	A	44	ILE	0	0.007	-0.001	40.960	0.001	0.001	0.000	0.000	0.000	0.000
39	A	45	THR	0	-0.063	-0.031	36.626	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	46	ILE	0	0.022	0.016	35.126	0.002	0.002	0.000	0.000	0.000	0.000
41	A	47	ASN	0	0.033	0.020	30.227	0.001	0.001	0.000	0.000	0.000	0.000
42	A	48	GLY	0	0.061	0.033	29.048	0.004	0.004	0.000	0.000	0.000	0.000
43	A	49	ALA	0	-0.051	-0.028	29.089	0.004	0.004	0.000	0.000	0.000	0.000
44	A	50	HIS	1	0.759	0.864	30.723	0.071	0.071	0.000	0.000	0.000	0.000
45	A	51	ASN	0	0.001	0.010	33.598	0.003	0.003	0.000	0.000	0.000	0.000
46	A	52	CYS	0	-0.006	-0.003	35.354	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	53	ARG	1	0.861	0.920	33.990	0.069	0.069	0.000	0.000	0.000	0.000
48	A	54	ARG	1	0.822	0.878	36.609	0.066	0.066	0.000	0.000	0.000	0.000
49	A	55	ILE	0	0.008	0.001	41.572	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	56	ASP	-1	-0.866	-0.917	44.689	-0.042	-0.042	0.000	0.000	0.000	0.000
51	A	57	ILE	0	0.007	0.003	47.349	0.000	0.000	0.000	0.000	0.000	0.000
52	A	58	ASP	-1	-0.838	-0.889	50.776	-0.033	-0.033	0.000	0.000	0.000	0.000
53	A	59	PRO	0	-0.009	-0.024	53.545	0.001	0.001	0.000	0.000	0.000	0.000
54	A	60	SER	0	-0.003	-0.007	56.570	0.001	0.001	0.000	0.000	0.000	0.000
55	A	61	LEU	0	-0.032	-0.026	53.288	0.001	0.001	0.000	0.000	0.000	0.000
56	A	62	MET	0	-0.086	-0.043	55.524	0.000	0.000	0.000	0.000	0.000	0.000
57	A	63	GLU	-1	-0.987	-0.994	58.539	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	64	ASP	-1	-0.907	-0.938	60.983	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	65	ASP	-1	-0.926	-0.968	61.253	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	66	LYS	1	0.816	0.876	57.397	0.023	0.023	0.000	0.000	0.000	0.000
61	A	67	GLU	-1	-0.949	-0.965	56.621	-0.023	-0.023	0.000	0.000	0.000	0.000
62	A	68	MET	0	0.023	0.008	56.089	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	69	LEU	0	-0.023	-0.002	52.421	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	70	GLU	-1	-0.833	-0.912	52.363	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	71	ASP	-1	-0.855	-0.922	51.165	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	72	LEU	0	-0.037	-0.012	50.424	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	73	ILE	0	0.010	0.017	47.254	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	74	ALA	0	0.007	0.008	46.568	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	75	ALA	0	0.000	0.000	45.735	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	76	ALA	0	-0.008	0.002	44.894	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	77	PHE	0	0.002	0.000	39.535	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	78	ASN	0	-0.049	-0.043	40.844	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	79	ASP	-1	-0.785	-0.862	40.590	-0.052	-0.052	0.000	0.000	0.000	0.000
74	A	80	ALA	0	-0.003	0.003	38.686	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	81	VAL	0	-0.034	-0.020	36.535	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	82	ARG	1	0.904	0.941	35.448	0.042	0.042	0.000	0.000	0.000	0.000
77	A	83	ARG	1	0.779	0.861	35.148	0.051	0.051	0.000	0.000	0.000	0.000
78	A	84	ALA	0	0.002	0.013	32.650	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	85	GLU	-1	-0.817	-0.907	30.974	-0.066	-0.066	0.000	0.000	0.000	0.000
80	A	86	GLU	-1	-0.808	-0.877	30.281	-0.081	-0.081	0.000	0.000	0.000	0.000
81	A	87	LEU	0	-0.012	0.000	28.194	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	88	GLN	0	-0.009	-0.019	26.589	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	89	LYS	1	0.801	0.887	25.470	0.071	0.071	0.000	0.000	0.000	0.000
84	A	90	GLU	-1	-0.804	-0.892	25.795	-0.124	-0.124	0.000	0.000	0.000	0.000
85	A	91	LYS	1	0.822	0.889	24.127	0.111	0.111	0.000	0.000	0.000	0.000
86	A	92	MET	0	0.028	0.019	19.527	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	93	ALA	0	-0.017	0.009	20.711	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	94	SER	0	-0.057	-0.019	21.874	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	95	VAL	0	0.004	-0.007	17.100	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	96	THR	0	-0.105	-0.065	16.426	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	97	ALA	0	0.018	0.020	18.044	0.016	0.016	0.000	0.000	0.000	0.000
92	A	98	GLY	0	-0.067	-0.034	17.956	-0.008	-0.008	0.000	0.000	0.000	0.000

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