FMO DATABASE

FMODB ID: G5GY1

Calculation Name: 3JXO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3JXO

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0F6

Base Structure: X-ray

Registration Date: 2023-09-23

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	84
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-524098.047143
FMO2-HF: Nuclear repulsion	492606.915888
FMO2-HF: Total energy	-31491.131256
FMO2-MP2: Total energy	-31584.594264

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:ASN)

Summations of interaction energy for fragment #1(A:-7: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.
-3.911	-0.744	0.276	-1.256	-2.188	0.01

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.038

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	-5	TYR	0	-0.029	-0.017	2.776	-3.699	-0.539	0.277	-1.252	-2.186	0.010
4	A	-4	PHE	0	0.031	0.029	5.539	-0.498	-0.491	-0.001	-0.004	-0.002	0.000
5	A	-3	GLN	0	0.023	-0.010	8.765	0.683	0.683	0.000	0.000	0.000	0.000
6	A	-2	GLY	0	0.016	0.024	10.925	-0.117	-0.117	0.000	0.000	0.000	0.000
7	A	-1	MET	0	0.039	0.032	14.662	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	140	ILE	0	-0.050	-0.020	16.310	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	141	PRO	0	0.069	0.035	18.983	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	142	LEU	0	-0.101	-0.045	19.299	0.002	0.002	0.000	0.000	0.000	0.000
11	A	143	GLU	-1	-0.891	-0.946	23.063	0.093	0.093	0.000	0.000	0.000	0.000
12	A	144	GLN	0	-0.046	-0.034	26.856	0.009	0.009	0.000	0.000	0.000	0.000
13	A	145	GLY	0	0.013	0.012	28.852	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	146	ILE	0	-0.027	-0.011	24.079	0.001	0.001	0.000	0.000	0.000	0.000
15	A	147	GLU	-1	-0.796	-0.878	20.711	0.283	0.283	0.000	0.000	0.000	0.000
16	A	148	PHE	0	-0.023	-0.008	13.742	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	149	LEU	0	0.029	0.004	16.412	0.028	0.028	0.000	0.000	0.000	0.000
18	A	150	SER	0	-0.040	-0.018	12.116	0.065	0.065	0.000	0.000	0.000	0.000
19	A	151	VAL	0	0.028	0.011	14.170	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	152	ASN	0	-0.024	-0.014	9.915	0.191	0.191	0.000	0.000	0.000	0.000
21	A	153	VAL	0	-0.006	0.007	13.709	-0.095	-0.095	0.000	0.000	0.000	0.000
22	A	154	GLU	-1	-0.853	-0.922	14.634	0.794	0.794	0.000	0.000	0.000	0.000
23	A	155	GLU	-1	-0.968	-1.017	17.566	0.256	0.256	0.000	0.000	0.000	0.000
24	A	156	ASP	-1	-0.970	-0.975	20.360	0.305	0.305	0.000	0.000	0.000	0.000
25	A	157	SER	0	-0.034	-0.005	20.063	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	158	PRO	0	0.012	0.006	22.093	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	159	VAL	0	-0.078	-0.036	21.283	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	160	VAL	0	0.006	0.005	20.302	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	161	GLY	0	-0.028	-0.017	22.300	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	162	LYS	1	0.851	0.932	24.239	-0.189	-0.189	0.000	0.000	0.000	0.000
31	A	163	LYS	1	0.843	0.931	24.036	-0.078	-0.078	0.000	0.000	0.000	0.000
32	A	164	LEU	0	0.016	0.004	20.693	0.002	0.002	0.000	0.000	0.000	0.000
33	A	165	LYS	1	0.778	0.874	24.994	-0.085	-0.085	0.000	0.000	0.000	0.000
34	A	166	ASP	-1	-0.879	-0.935	28.238	0.109	0.109	0.000	0.000	0.000	0.000
35	A	167	LEU	0	-0.071	-0.021	23.186	0.000	0.000	0.000	0.000	0.000	0.000
36	A	168	PRO	0	-0.028	-0.001	27.811	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	169	LEU	0	0.035	0.007	24.755	0.015	0.015	0.000	0.000	0.000	0.000
38	A	170	PRO	0	0.023	0.024	27.718	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	171	ARG	1	0.833	0.866	29.499	-0.101	-0.101	0.000	0.000	0.000	0.000
40	A	172	ASP	-1	-0.827	-0.863	29.332	0.118	0.118	0.000	0.000	0.000	0.000
41	A	173	SER	0	0.003	-0.016	24.979	0.019	0.019	0.000	0.000	0.000	0.000
42	A	174	ILE	0	0.005	0.010	21.933	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	175	ILE	0	0.026	0.014	18.946	0.030	0.030	0.000	0.000	0.000	0.000
44	A	176	ALA	0	-0.010	-0.005	17.479	-0.032	-0.032	0.000	0.000	0.000	0.000
45	A	177	ALA	0	-0.036	-0.035	13.832	-0.048	-0.048	0.000	0.000	0.000	0.000
46	A	178	ILE	0	0.024	0.022	14.163	0.059	0.059	0.000	0.000	0.000	0.000
47	A	179	VAL	0	-0.035	-0.007	7.385	-0.090	-0.090	0.000	0.000	0.000	0.000
48	A	180	ARG	1	0.815	0.850	10.831	-0.137	-0.137	0.000	0.000	0.000	0.000
49	A	181	GLY	0	0.030	0.012	9.919	-0.140	-0.140	0.000	0.000	0.000	0.000
50	A	182	GLY	0	-0.023	-0.015	6.391	-0.159	-0.159	0.000	0.000	0.000	0.000
51	A	183	VAL	0	-0.018	0.001	7.075	-0.500	-0.500	0.000	0.000	0.000	0.000
52	A	184	LEU	0	-0.018	-0.003	9.976	0.179	0.179	0.000	0.000	0.000	0.000
53	A	185	VAL	0	-0.006	-0.009	11.853	-0.067	-0.067	0.000	0.000	0.000	0.000
54	A	186	VAL	0	-0.020	-0.019	15.294	0.032	0.032	0.000	0.000	0.000	0.000
55	A	187	PRO	0	0.028	0.025	17.448	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	188	ARG	1	0.927	0.960	20.178	-0.062	-0.062	0.000	0.000	0.000	0.000
57	A	189	GLY	0	0.069	0.030	23.741	0.014	0.014	0.000	0.000	0.000	0.000
58	A	190	ASP	-1	-0.781	-0.890	26.488	0.084	0.084	0.000	0.000	0.000	0.000
59	A	191	THR	0	-0.032	-0.008	19.594	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	192	GLU	-1	-0.873	-0.937	22.516	0.127	0.127	0.000	0.000	0.000	0.000
61	A	193	ILE	0	0.026	0.021	18.378	0.012	0.012	0.000	0.000	0.000	0.000
62	A	194	LEU	0	-0.029	-0.018	17.356	-0.039	-0.039	0.000	0.000	0.000	0.000
63	A	195	SER	0	0.068	0.037	17.014	0.040	0.040	0.000	0.000	0.000	0.000
64	A	196	GLY	0	-0.030	-0.022	13.494	-0.030	-0.030	0.000	0.000	0.000	0.000
65	A	197	ASP	-1	-0.784	-0.838	11.943	0.610	0.610	0.000	0.000	0.000	0.000
66	A	198	LYS	1	0.852	0.934	7.276	-2.308	-2.308	0.000	0.000	0.000	0.000
67	A	199	LEU	0	0.015	0.001	11.957	-0.120	-0.120	0.000	0.000	0.000	0.000
68	A	200	TYR	0	-0.027	-0.015	8.400	0.168	0.168	0.000	0.000	0.000	0.000
69	A	201	VAL	0	0.006	-0.001	15.190	-0.075	-0.075	0.000	0.000	0.000	0.000
70	A	202	ILE	0	-0.001	0.004	18.818	0.013	0.013	0.000	0.000	0.000	0.000
71	A	203	VAL	0	-0.014	-0.011	21.445	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	204	SER	0	0.057	0.029	24.434	0.005	0.005	0.000	0.000	0.000	0.000
73	A	205	ALA	0	-0.008	-0.027	26.935	0.012	0.012	0.000	0.000	0.000	0.000
74	A	206	GLU	-1	-0.969	-0.983	28.032	0.129	0.129	0.000	0.000	0.000	0.000
75	A	207	ALA	0	-0.014	-0.001	28.026	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	208	LYS	1	0.792	0.869	22.078	-0.283	-0.283	0.000	0.000	0.000	0.000
77	A	209	GLU	-1	-0.883	-0.940	24.880	0.213	0.213	0.000	0.000	0.000	0.000
78	A	210	THR	0	0.012	0.006	26.817	0.002	0.002	0.000	0.000	0.000	0.000
79	A	211	VAL	0	-0.023	-0.020	22.439	0.002	0.002	0.000	0.000	0.000	0.000
80	A	212	GLU	-1	-0.905	-0.968	21.095	0.356	0.356	0.000	0.000	0.000	0.000
81	A	213	GLU	-1	-0.918	-0.951	23.229	0.204	0.204	0.000	0.000	0.000	0.000
82	A	214	THR	0	-0.068	-0.023	25.142	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	215	LEU	0	-0.051	-0.033	19.664	0.003	0.003	0.000	0.000	0.000	0.000
84	A	216	LEU	0	-0.036	-0.022	18.300	0.014	0.014	0.000	0.000	0.000	0.000

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