FMO DATABASE

FMODB ID: K34J3

Calculation Name: 3V69-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V69

Chain ID: A

ChEMBL ID:

UniProt ID: Q9CWU5

Base Structure: X-ray

Registration Date: 2023-06-20

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	116
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1042366.204698
FMO2-HF: Nuclear repulsion	993505.792622
FMO2-HF: Total energy	-48860.412076
FMO2-MP2: Total energy	-49001.034706

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:ALA)

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

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.
-2.057	-4.766	24.5	-10.578	-11.217	-0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.031

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	LEU	0	-0.003	-0.028	2.763	-2.455	1.620	0.891	-2.622	-2.344	-0.003
4	A	5	LYS	1	1.003	1.040	5.330	0.410	0.410	0.000	0.000	0.000	0.000
5	A	6	ARG	1	0.892	0.939	5.812	0.352	0.352	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.006	-0.001	7.416	0.028	0.028	0.000	0.000	0.000	0.000
7	A	8	GLN	0	0.007	0.000	9.901	0.036	0.036	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.012	-0.040	10.553	0.065	0.065	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.076	-0.043	13.496	-0.061	-0.061	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.049	-0.023	13.469	-0.051	-0.051	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.008	0.003	10.145	0.099	0.099	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.043	0.033	7.848	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.876	-0.955	5.832	-0.762	-0.762	0.000	0.000	0.000	0.000
14	A	15	HIS	1	0.729	0.851	2.517	-10.133	-8.297	1.648	-1.387	-2.098	0.013
15	A	16	LYS	1	0.944	0.985	3.277	0.915	1.765	0.344	-0.478	-0.716	-0.003
16	A	17	GLN	0	0.030	-0.005	4.783	-0.762	-0.731	-0.001	-0.004	-0.027	0.000
17	A	18	GLY	0	-0.024	-0.008	6.344	-0.161	-0.161	0.000	0.000	0.000	0.000
18	A	19	THR	0	0.070	0.037	7.902	0.616	0.616	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.004	0.026	9.072	-0.077	-0.077	0.000	0.000	0.000	0.000
20	A	21	PHE	0	-0.010	-0.031	5.706	0.816	0.816	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.911	-0.946	8.882	0.043	0.043	0.000	0.000	0.000	0.000
22	A	23	ILE	0	0.014	0.011	10.030	0.035	0.035	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.033	-0.004	8.113	-0.074	-0.074	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.037	-0.018	12.441	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.910	-0.959	15.953	0.088	0.088	0.000	0.000	0.000	0.000
26	A	27	PRO	0	-0.037	0.001	15.805	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.955	0.958	18.621	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.031	0.023	18.594	0.012	0.012	0.000	0.000	0.000	0.000
29	A	30	PRO	0	0.013	0.005	19.041	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.969	0.968	22.017	-0.095	-0.095	0.000	0.000	0.000	0.000
31	A	32	TRP	0	-0.015	0.001	18.199	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.014	-0.002	15.709	0.014	0.014	0.000	0.000	0.000	0.000
33	A	34	HIS	0	0.055	0.026	20.511	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.064	0.027	17.807	0.043	0.043	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.827	-0.917	17.981	0.316	0.316	0.000	0.000	0.000	0.000
36	A	37	CYS	0	-0.151	-0.057	17.377	0.051	0.051	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.050	-0.039	12.667	0.076	0.076	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.949	-0.960	13.935	0.497	0.497	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.916	-0.964	15.266	0.671	0.671	0.000	0.000	0.000	0.000
40	A	41	PRO	0	-0.025	0.008	10.901	-0.057	-0.057	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.897	0.946	13.265	-0.532	-0.532	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.946	0.987	8.685	-1.114	-1.114	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.023	-0.001	11.227	-0.140	-0.140	0.000	0.000	0.000	0.000
44	A	45	TYR	0	-0.053	-0.047	9.866	0.077	0.077	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.025	0.023	11.437	-0.084	-0.084	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.826	-0.918	11.584	0.307	0.307	0.000	0.000	0.000	0.000
47	A	48	PRO	0	0.053	0.007	9.978	0.019	0.019	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.957	0.982	11.424	-0.099	-0.099	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.045	0.020	14.455	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.053	0.002	8.487	0.012	0.012	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.856	-0.944	12.825	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.050	-0.006	15.008	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	54	MET	0	-0.057	-0.035	15.228	0.006	0.006	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.026	-0.024	12.015	0.016	0.016	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.065	0.041	15.989	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.997	0.990	15.367	0.076	0.076	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.935	-0.961	12.723	-0.096	-0.096	0.000	0.000	0.000	0.000
58	A	59	GLY	0	-0.013	-0.032	12.868	0.025	0.025	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.960	-0.977	13.777	0.075	0.075	0.000	0.000	0.000	0.000
60	A	61	HIS	0	0.014	0.013	17.070	0.005	0.005	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.026	-0.008	11.947	0.017	0.017	0.000	0.000	0.000	0.000
62	A	63	PRO	0	0.033	0.019	15.669	0.019	0.019	0.000	0.000	0.000	0.000
63	A	64	HIS	0	0.012	0.006	17.954	0.006	0.006	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.020	0.009	17.156	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.686	-0.813	13.891	0.418	0.418	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.068	-0.040	18.497	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	68	MET	0	-0.073	-0.021	21.953	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.024	-0.020	18.382	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	70	HIS	1	0.819	0.914	21.239	-0.218	-0.218	0.000	0.000	0.000	0.000
70	A	71	THR	0	-0.007	-0.004	16.821	0.005	0.005	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.025	0.024	13.006	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.014	-0.024	11.310	0.078	0.078	0.000	0.000	0.000	0.000
73	A	74	HIS	0	0.034	0.024	3.288	-0.702	-0.232	0.011	-0.214	-0.267	0.002
74	A	75	VAL	0	0.024	0.009	6.570	0.243	0.243	0.000	0.000	0.000	0.000
75	A	76	ASN	0	-0.036	-0.006	2.022	9.523	-1.766	20.274	-5.223	-3.762	-0.019
76	A	77	VAL	0	0.058	0.022	3.217	-0.416	-0.354	0.011	0.208	-0.282	-0.001
77	A	78	TRP	0	-0.048	-0.029	2.432	-1.378	-0.122	1.322	-0.858	-1.721	-0.003
78	A	79	GLY	0	0.031	0.025	6.214	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.016	-0.015	10.011	0.111	0.111	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.925	-0.953	12.742	-0.095	-0.095	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.875	0.965	5.156	-0.268	-0.268	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.917	0.956	10.473	-0.435	-0.435	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.021	0.014	7.267	0.082	0.082	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.905	-0.978	5.488	2.654	2.654	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.038	0.025	6.821	0.278	0.278	0.000	0.000	0.000	0.000
86	A	87	TRP	0	-0.050	-0.040	5.554	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.021	0.015	9.548	-0.103	-0.103	0.000	0.000	0.000	0.000
88	A	89	PHE	0	0.019	0.006	9.339	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.079	0.012	14.864	-0.069	-0.069	0.000	0.000	0.000	0.000
90	A	91	PRO	0	0.044	0.017	18.615	0.023	0.023	0.000	0.000	0.000	0.000
91	A	92	PRO	0	0.040	0.017	20.575	0.008	0.008	0.000	0.000	0.000	0.000
92	A	93	PRO	0	-0.047	-0.035	21.593	0.004	0.004	0.000	0.000	0.000	0.000
93	A	94	PHE	0	0.051	0.036	21.070	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.833	0.910	15.844	-0.593	-0.593	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.926	0.973	18.697	-0.285	-0.285	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.832	-0.910	21.210	0.261	0.261	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.002	-0.010	17.250	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.913	-0.958	17.245	0.486	0.486	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.937	0.982	18.505	-0.257	-0.257	0.000	0.000	0.000	0.000
100	A	101	MET	0	0.030	0.017	21.026	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.019	0.007	14.566	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.034	-0.020	18.183	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.907	-0.961	19.413	0.200	0.200	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.060	-0.024	18.098	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.034	0.003	17.243	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	107	HIS	0	-0.044	-0.020	19.050	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	108	TYR	0	0.030	0.013	22.437	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	109	CYS	0	-0.027	-0.015	19.464	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.891	0.951	18.314	-0.236	-0.236	0.000	0.000	0.000	0.000
110	A	111	MET	0	-0.001	0.003	21.711	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.952	0.981	23.877	-0.096	-0.096	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.034	-0.016	19.506	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	114	MET	0	-0.025	-0.024	23.256	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.943	-0.955	25.876	0.074	0.074	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.107	-0.054	24.784	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-1.000	-0.981	25.518	0.035	0.035	0.000	0.000	0.000	0.000

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