FMO DATABASE

FMODB ID: R9188

Calculation Name: 5JAA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JAA

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KMA5

Base Structure: X-ray

Registration Date: 2023-06-21

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	102
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-626657.717556
FMO2-HF: Nuclear repulsion	586914.669542
FMO2-HF: Total energy	-39743.048014
FMO2-MP2: Total energy	-39861.021998

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
2.117	3.951	-0.016	-0.858	-0.961	0.001

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.025

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	5	ASP	-1	-0.798	-0.898	3.881	3.797	5.631	-0.016	-0.858	-0.961	0.001
4	A	6	LEU	0	0.051	0.034	7.025	-0.814	-0.814	0.000	0.000	0.000	0.000
5	A	7	PHE	0	0.002	0.003	10.315	-0.393	-0.393	0.000	0.000	0.000	0.000
6	A	8	ALA	0	0.015	0.010	9.308	-0.267	-0.267	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.803	-0.865	8.732	0.226	0.226	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.017	-0.011	11.973	-0.129	-0.129	0.000	0.000	0.000	0.000
9	A	11	SER	0	-0.028	-0.027	14.701	-0.091	-0.091	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.079	-0.052	14.026	-0.076	-0.076	0.000	0.000	0.000	0.000
11	A	13	ALA	0	0.056	0.020	15.834	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.017	-0.008	17.736	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	15	VAL	0	-0.026	-0.004	18.806	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.867	-0.916	16.780	-0.367	-0.367	0.000	0.000	0.000	0.000
15	A	17	ALA	0	0.019	0.005	21.400	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.882	0.941	23.508	0.007	0.007	0.000	0.000	0.000	0.000
17	A	19	GLN	0	-0.004	-0.004	23.279	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	20	HIS	0	-0.043	-0.013	24.841	0.003	0.003	0.000	0.000	0.000	0.000
19	A	21	SER	0	-0.050	-0.036	26.783	0.010	0.010	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.844	-0.899	29.287	-0.036	-0.036	0.000	0.000	0.000	0.000
21	A	23	GLY	0	-0.002	0.002	30.411	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.794	0.882	28.923	0.062	0.062	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.018	0.015	21.393	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.037	-0.023	24.730	0.027	0.027	0.000	0.000	0.000	0.000
25	A	27	LEU	0	0.056	0.039	20.154	-0.040	-0.040	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.876	0.924	20.733	0.313	0.313	0.000	0.000	0.000	0.000
27	A	29	THR	0	0.000	0.005	22.717	0.023	0.023	0.000	0.000	0.000	0.000
28	A	30	HIS	0	0.016	0.007	21.274	-0.043	-0.043	0.000	0.000	0.000	0.000
29	A	31	HIS	0	0.027	0.014	26.744	0.025	0.025	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.008	-0.008	28.657	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	33	ASN	0	-0.058	-0.022	31.634	0.001	0.001	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.904	-0.946	34.919	0.002	0.002	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.026	-0.023	36.544	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.019	0.013	40.172	0.003	0.003	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.890	-0.939	42.210	0.013	0.013	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.068	-0.023	42.715	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	39	ASN	0	-0.003	-0.009	46.139	0.001	0.001	0.000	0.000	0.000	0.000
38	A	40	ILE	0	-0.039	-0.032	49.569	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	41	SER	0	-0.005	0.002	52.223	0.002	0.002	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.013	-0.014	55.771	0.000	0.000	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.849	-0.931	58.054	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.728	-0.833	51.186	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	45	ILE	0	-0.008	0.010	54.822	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	46	VAL	0	-0.055	-0.027	56.396	0.000	0.000	0.000	0.000	0.000	0.000
45	A	47	SER	0	-0.031	-0.021	55.801	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.001	0.002	51.883	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	49	ARG	1	0.767	0.850	54.907	0.015	0.015	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.990	-0.993	57.764	-0.030	-0.030	0.000	0.000	0.000	0.000
49	A	51	GLN	0	0.064	0.031	51.550	0.000	0.000	0.000	0.000	0.000	0.000
50	A	52	PHE	0	-0.032	-0.015	50.956	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	53	ASN	0	-0.055	-0.024	56.987	0.002	0.002	0.000	0.000	0.000	0.000
52	A	54	MET	0	0.006	0.030	56.326	0.002	0.002	0.000	0.000	0.000	0.000
53	A	55	SER	0	0.024	0.005	61.173	0.001	0.001	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.892	0.906	62.045	0.010	0.010	0.000	0.000	0.000	0.000
55	A	57	GLY	0	-0.014	-0.007	61.823	0.001	0.001	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.003	0.003	59.489	0.001	0.001	0.000	0.000	0.000	0.000
57	A	59	PHE	0	0.100	0.033	53.824	0.001	0.001	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.005	-0.002	56.969	0.001	0.001	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.933	0.974	57.714	0.001	0.001	0.000	0.000	0.000	0.000
60	A	62	LEU	0	0.029	0.015	53.832	0.001	0.001	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.032	-0.010	52.239	0.001	0.001	0.000	0.000	0.000	0.000
62	A	64	HIS	0	-0.035	-0.006	52.659	0.004	0.004	0.000	0.000	0.000	0.000
63	A	65	THR	0	0.006	0.008	55.719	0.003	0.003	0.000	0.000	0.000	0.000
64	A	66	SER	0	0.004	0.011	58.291	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	67	SER	0	0.066	-0.002	61.763	0.000	0.000	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.887	0.937	63.727	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	69	THR	0	-0.003	0.006	58.936	0.001	0.001	0.000	0.000	0.000	0.000
68	A	70	LEU	0	0.057	0.039	57.858	0.000	0.000	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.793	-0.861	60.496	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.021	-0.012	62.801	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	73	TRP	0	0.036	0.025	55.263	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.718	-0.824	59.970	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	75	GLN	0	-0.097	-0.055	61.365	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.028	0.022	60.652	0.000	0.000	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.745	0.845	61.710	0.003	0.003	0.000	0.000	0.000	0.000
76	A	78	SER	0	-0.029	-0.016	60.136	0.002	0.002	0.000	0.000	0.000	0.000
77	A	79	VAL	0	0.037	0.015	54.474	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	80	PRO	0	-0.023	0.005	52.902	0.002	0.002	0.000	0.000	0.000	0.000
79	A	81	ASN	0	0.052	0.021	51.005	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.175	0.079	47.382	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	83	GLN	0	-0.013	0.008	45.414	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.027	0.012	47.572	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	85	VAL	0	-0.018	-0.008	47.776	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	86	THR	0	-0.015	-0.023	43.101	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.011	-0.008	45.892	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.015	-0.007	47.804	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	89	LYS	1	0.865	0.916	45.669	0.020	0.020	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.029	-0.005	42.238	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	91	VAL	0	-0.011	-0.009	45.389	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	92	GLN	0	-0.031	-0.023	48.325	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.843	0.928	41.201	0.052	0.052	0.000	0.000	0.000	0.000
92	A	94	HIS	0	0.018	0.019	39.561	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	95	PRO	0	0.054	0.033	44.953	0.004	0.004	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.859	-0.940	43.696	-0.048	-0.048	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.010	-0.012	43.700	0.005	0.005	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.016	-0.002	46.430	0.005	0.005	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.066	-0.040	48.447	0.003	0.003	0.000	0.000	0.000	0.000
98	A	100	HIS	0	0.056	0.017	43.798	0.005	0.005	0.000	0.000	0.000	0.000
99	A	101	ILE	0	-0.026	-0.012	47.567	0.004	0.004	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.047	-0.023	49.496	0.003	0.003	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.978	-0.993	49.530	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.109	-0.030	46.413	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)