FMO DATABASE

FMODB ID: J3N99

Calculation Name: 3JU0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3JU0

Chain ID: A

ChEMBL ID:

UniProt ID: Q6D6K1

Base Structure: X-ray

Registration Date: 2023-06-19

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	95
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-691232.947157
FMO2-HF: Nuclear repulsion	654021.018889
FMO2-HF: Total energy	-37211.928269
FMO2-MP2: Total energy	-37323.117024

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-7.355	0.27	1.424	-4.559	-4.489	-0.019

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.029

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	4	THR	0	0.066	0.020	2.596	-7.812	-4.429	0.385	-2.151	-1.617	-0.010
4	A	5	ASP	-1	-0.810	-0.925	5.350	-0.076	0.000	-0.001	-0.002	-0.073	0.000
5	A	6	SER	0	0.004	-0.001	8.803	0.137	0.137	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.901	0.949	3.888	0.722	1.222	0.000	-0.270	-0.231	0.001
7	A	8	VAL	0	-0.009	0.002	7.739	0.296	0.296	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.975	0.989	10.294	0.388	0.388	0.000	0.000	0.000	0.000
9	A	10	ASN	0	0.020	-0.003	12.788	0.117	0.117	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.045	0.053	11.978	0.053	0.053	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.822	0.916	13.976	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.070	0.047	17.152	0.031	0.031	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.021	0.011	17.209	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.818	-0.912	20.626	0.071	0.071	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.865	0.929	21.186	-0.106	-0.106	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.921	-0.962	17.984	0.231	0.231	0.000	0.000	0.000	0.000
17	A	18	TYR	0	-0.056	-0.054	12.505	0.017	0.017	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.949	0.984	11.108	-0.444	-0.444	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.011	0.011	7.585	0.090	0.090	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.008	-0.018	4.827	-0.242	-0.242	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.748	-0.848	2.650	2.983	4.511	0.525	-1.080	-0.973	-0.006
22	A	23	GLY	0	0.046	0.040	3.144	-0.732	0.443	0.094	-0.577	-0.692	-0.006
23	A	24	PHE	0	0.036	0.007	5.309	-0.099	-0.074	-0.001	-0.002	-0.022	0.000
24	A	25	GLY	0	0.014	0.008	8.698	-0.110	-0.110	0.000	0.000	0.000	0.000
25	A	26	MET	0	-0.038	-0.001	7.115	-0.169	-0.169	0.000	0.000	0.000	0.000
26	A	27	HIS	0	-0.001	-0.005	7.079	0.288	0.288	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.000	0.004	8.622	-0.159	-0.159	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.009	-0.004	10.390	0.073	0.073	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.022	-0.015	12.666	-0.066	-0.066	0.000	0.000	0.000	0.000
30	A	31	HIS	0	0.052	0.029	15.298	0.010	0.010	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.043	0.018	18.968	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	33	ASN	0	0.023	-0.004	21.837	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.024	0.023	20.913	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.057	-0.018	19.731	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.841	0.908	14.158	0.093	0.093	0.000	0.000	0.000	0.000
36	A	37	TYR	0	0.019	0.018	15.161	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	38	TRP	0	0.010	-0.002	7.985	0.090	0.090	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.870	0.933	11.925	-0.317	-0.317	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.047	0.033	11.545	0.107	0.107	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.018	-0.008	12.656	-0.090	-0.090	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.027	-0.021	14.162	0.043	0.043	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.960	0.980	16.899	-0.221	-0.221	0.000	0.000	0.000	0.000
43	A	44	PHE	0	0.046	0.004	20.230	0.010	0.010	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.785	-0.854	23.383	0.138	0.138	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.916	0.953	21.510	-0.212	-0.212	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.938	0.979	24.526	-0.140	-0.140	0.000	0.000	0.000	0.000
47	A	48	GLN	0	0.006	-0.008	16.608	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.795	0.884	19.463	-0.188	-0.188	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.011	0.004	15.273	0.043	0.043	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.017	0.027	16.500	-0.030	-0.030	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.009	-0.008	16.130	0.038	0.038	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.016	-0.003	12.281	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.015	0.000	16.183	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.001	0.008	16.307	0.029	0.029	0.000	0.000	0.000	0.000
55	A	56	TYR	0	-0.001	0.032	12.728	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.000	-0.023	15.775	0.006	0.006	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.036	0.017	16.861	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.043	-0.011	13.855	0.007	0.007	0.000	0.000	0.000	0.000
59	A	60	SER	0	0.022	0.008	12.146	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.022	0.001	4.623	0.012	0.060	-0.001	-0.002	-0.044	0.000
61	A	62	ALA	0	0.031	0.012	9.028	0.216	0.216	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.711	-0.853	10.069	0.168	0.168	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.031	-0.015	10.169	0.047	0.047	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.810	0.860	2.463	-0.825	0.065	0.423	-0.475	-0.837	0.002
65	A	66	GLN	0	0.097	0.067	9.910	0.045	0.045	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.869	0.917	13.347	-0.208	-0.208	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.825	0.899	6.853	-1.374	-1.374	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.807	-0.893	11.959	0.672	0.672	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.886	-0.945	14.206	0.194	0.194	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.020	-0.001	15.768	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.863	0.919	12.035	-0.577	-0.577	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.922	0.959	16.840	-0.273	-0.273	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.007	0.010	19.848	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.022	-0.019	17.455	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.060	-0.026	20.544	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.001	0.027	22.197	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.020	0.014	24.515	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	79	ILE	0	-0.057	-0.037	24.729	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.759	-0.888	23.484	0.205	0.205	0.000	0.000	0.000	0.000
80	A	81	PRO	0	-0.006	-0.013	19.274	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.104	-0.068	21.707	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.024	0.029	23.050	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.958	1.000	21.785	-0.165	-0.165	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.985	0.988	23.605	-0.090	-0.090	0.000	0.000	0.000	0.000
85	A	86	GLN	0	0.035	-0.004	18.555	0.006	0.006	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.014	-0.014	21.039	0.003	0.003	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.864	-0.935	23.072	0.094	0.094	0.000	0.000	0.000	0.000
88	A	89	ASN	0	-0.111	-0.043	18.797	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.818	0.904	20.207	-0.085	-0.085	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.001	0.004	17.730	0.014	0.014	0.000	0.000	0.000	0.000
91	A	92	ILE	0	0.013	-0.015	13.745	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	93	GLN	0	0.012	-0.017	16.219	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.802	-0.876	20.374	0.066	0.066	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.885	0.960	21.031	-0.076	-0.076	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.921	0.973	17.721	0.054	0.054	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)